Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T00176 | Target Info | |||
| Target Name | Ubiquitin-protein ligase E3 Mdm2 (MDM2) | ||||
| Synonyms | RING-type E3 ubiquitin transferase Mdm2; P53-binding protein Mdm2; Oncoprotein Mdm2; MDM2 protein; Hdm2; E3 ubiquitin-protein ligase Mdm2; Double minute 2 protein | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | MDM2 | ||||
| Biochemical Class | Acyltransferase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: SAR-405838 | Ligand Info | |||||
| Structure Description | MDM2 in complex with SAR405838 | PDB:5TRF | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
TDGAVTTSQI
19 PASEQETLVR29 PKPLLLKLLK39 SVGAQKDTYT49 MKEVLFYLGQ59 YIMTKRLYQH 73 IVYCSNDLLG83 DLFGVPSFSV93 KEHRKIYTMI103 YRNLVVVN
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| Ligand Name: HDM201 | Ligand Info | |||||
| Structure Description | HDM2 (17-111, WILD TYPE) COMPLEXED WITH NVP-HDM201 AT 1.56A | PDB:5OC8 | ||||
| Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | No | [2] |
| PDB Sequence |
IPASEQETLV
28 RPKPLLLKLL38 KSVGAQKDTY48 TMKEVLFYLG58 QYIMTKRLYD68 EKQQHIVYCS 78 NDLLGDLFGV88 PSFSVKEHRK98 IYTMIYRNLV108 VVN
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| Ligand Name: CGM097 | Ligand Info | |||||
| Structure Description | Discovery of NVP-CGM097 - a highly potent and selective MDM2 inhibitor undergoing phase 1 clinical trials in p53wt tumors: Hdm2 (MDM2) complexed with NVP-CGM097 | PDB:4ZYF | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [3] |
| PDB Sequence |
QIPASEQETL
27 VRPKPLLLKL37 LKSVGAQKDT47 YTMKEVLFYL57 GQYIMTKRLY67 DEKQQHIVYC 77 SNDLLGDLFG87 VPSFSVKEHR97 KIYTMIYRNL107 VVV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4T4 or .4T42 or .4T43 or :34T4;style chemicals stick;color identity;select .A:18 or .A:24 or .A:51 or .A:54 or .A:55 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:72 or .A:73 or .A:75 or .A:86 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [(3r,5r,6s)-5-(3-Chlorophenyl)-6-(4-Chlorophenyl)-1-(Cyclopropylmethyl)-2-Oxopiperidin-3-Yl]acetic Acid | Ligand Info | |||||
| Structure Description | NMR Structure of Mdm2 (6-125) with Pip-1 | PDB:2LZG | ||||
| Method | Solution NMR | Resolution | N.A. | Mutation | No | [4] |
| PDB Sequence |
MCNTNMSVPT
10 DGAVTTSQIP20 ASEQETLVRP30 KPLLLKLLKS40 VGAQKDTYTM50 KEVLFYLGQY 60 IMTKRLYDEK70 QQHIVYCSND80 LLGDLFGVPS90 FSVKEHRKIY100 TMIYRNLVVV 110 NQQESSDSGT120 SVSEN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .13Q or .13Q2 or .13Q3 or :313Q;style chemicals stick;color identity;select .A:14 or .A:15 or .A:16 or .A:19 or .A:54 or .A:55 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:86 or .A:91 or .A:93 or .A:94 or .A:95 or .A:96 or .A:99 or .A:100; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: {(3r,5r,6s)-5-(3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(2s)-1-Hydroxybutan-2-Yl]-2-Oxopiperidin-3-Yl}acetic Acid | Ligand Info | |||||
| Structure Description | Ordering of the N Terminus of Human MDM2 by Small Molecule Inhibitors | PDB:4HBM | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [4] |
| PDB Sequence |
MSVPTDGAVT
15 TSQIPASEQE25 TLVRPKPLLL35 KLLKSVGAQK45 DTYTMKEVLF55 YLGQYIMTKR 65 LYDEKQQHIV75 YCSNDLLGDL85 FGVPSFSVKE95 HRKIYTMIYR105 NLVVVN |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0Y7 or .0Y72 or .0Y73 or :30Y7;style chemicals stick;color identity;select .A:14 or .A:15 or .A:16 or .A:54 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3[N-Morpholino]propane sulfonic acid | Ligand Info | |||||
| Structure Description | HDM2 in complex with a beta-hairpin | PDB:2AXI | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [5] |
| PDB Sequence |
EQETLVRPKP
32 LLLKLLKSVG42 AQKDTYTMKE52 VLFYLGQYIM62 TKRLYDEKQQ72 HIVYCSNDLL 82 GDLFGVPSFS92 VKEHRKIYTM102 IYRNLVVVNQ112 QE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MPO or .MPO2 or .MPO3 or :3MPO;style chemicals stick;color identity;select .A:42 or .A:43 or .A:44 or .A:45 or .A:48 or .A:56; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-Chloro-L-tryptophan | Ligand Info | |||||
| Structure Description | HDM2 in complex with a beta-hairpin | PDB:2AXI | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [5] |
| PDB Sequence |
EQETLVRPKP
32 LLLKLLKSVG42 AQKDTYTMKE52 VLFYLGQYIM62 TKRLYDEKQQ72 HIVYCSNDLL 82 GDLFGVPSFS92 VKEHRKIYTM102 IYRNLVVVNQ112 QE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6CW or .6CW2 or .6CW3 or :36CW;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:58 or .A:61 or .A:86 or .A:91 or .A:93 or .A:99 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3~{R})-4-chloranyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one | Ligand Info | |||||
| Structure Description | Inhibitor of MDM2-p53 Interaction | PDB:7BJ0 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [6] |
| PDB Sequence |
SQIPASEQET
26 LVRPKPLLLK36 LLKSVGAQKD46 TYTMAEVLFY56 LGQYIMTKRL66 YDEKQQHIVY 76 CSNDLLGDLF86 GVPSFSVKEH96 RKIYTMIYRN106 LVV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TVH or .TVH2 or .TVH3 or :3TVH;style chemicals stick;color identity;select .A:19 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[(1-oxidanylcyclopropyl)methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one | Ligand Info | |||||
| Structure Description | Inhibitor of MDM2-p53 Interaction | PDB:7BIT | ||||
| Method | X-ray diffraction | Resolution | 2.13 Å | Mutation | Yes | [6] |
| PDB Sequence |
SQIPASEQET
26 LVRPKPLLLK36 LLKSVGAQKD46 TYTMKEVLFY56 LGQYIMTKRL66 YDAAQQHIVY 76 CSNDLLGDLF86 GVPSFSVKEH96 RKIYTMIYRN106 LV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TV5 or .TV52 or .TV53 or :3TV5;style chemicals stick;color identity;select .A:53 or .A:54 or .A:55 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:66 or .A:67 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL53
4.667
LEU54
2.490
PHE55
3.522
LEU57
3.070
GLY58
2.902
GLN59
3.208
ILE61
2.975
MET62
2.820
LEU66
3.968
TYR67
3.367
GLN71
4.540
GLN72
1.652
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| Ligand Name: 3-[4-(5-chloropyridin-3-yl)-2-[(R)-cyclopropyl(ethoxy)methyl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one | Ligand Info | |||||
| Structure Description | HDM2 in complex with compound 63 | PDB:7NA4 | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [7] |
| PDB Sequence |
GSQIPASEQE
25 TLVRPKPLLL35 KLLKSVGAQK45 DTYTMKEVLF55 YLGQYIMTKR65 LYDEKQQHIV 75 YCSNDLLGDL85 FGVPSFSVKE95 HRKIYTMIYR105 NLVVVN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1I9 or .1I92 or .1I93 or :31I9;style chemicals stick;color identity;select .A:54 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:73 or .A:75 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[4-(5-chloropyridin-3-yl)-2-[(4aR,7aR)-hexahydrocyclopenta[b][1,4]oxazin-4(4aH)-yl]-3-{[(1r,4R)-4-methylcyclohexyl]methyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one | Ligand Info | |||||
| Structure Description | HDM2 in complex with compound 56 | PDB:7NA2 | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [7] |
| PDB Sequence |
GSQIPASEQE
25 TLVRPKPLLL35 KLLKSVGAQK45 DTYTMKEVLF55 YLGQYIMTKR65 LYDEKQQHIV 75 YCSNDLLGDL85 FGVPSFSVKE95 HRKIYTMIYR105 NLVVVN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1I0 or .1I02 or .1I03 or :31I0;style chemicals stick;color identity;select .A:17 or .A:54 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:72 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[4-(5-chloropyridin-3-yl)-2-[(2S)-1-methoxypropan-2-yl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one | Ligand Info | |||||
| Structure Description | HDM2 in complex with compound 62 | PDB:7NA3 | ||||
| Method | X-ray diffraction | Resolution | 2.21 Å | Mutation | No | [7] |
| PDB Sequence |
GSQIPASEQE
25 TLVRPKPLLL35 KLLKSVGAQK45 DTYTMKEVLF55 YLGQYIMTKR65 LYDEKQQHIV 75 YCSNDLLGDL85 FGVPSFSVKE95 HRKIYTMIYR105 NLVVVN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1I3 or .1I32 or .1I33 or :31I3;style chemicals stick;color identity;select .A:54 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:75 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-({6-[(6-Chloro-3-{1-[(4-Chlorophenyl)methyl]-4-(4-Fluorophenyl)-1h-Imidazol-5-Yl}-1h-Indole-2-Carbonyl)oxy]hexyl}amino)-4-Oxobutanoic Acid | Ligand Info | |||||
| Structure Description | Structure of MDM2 with low molecular weight inhibitor with aliphatic linker. | PDB:5J7G | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [8] |
| PDB Sequence |
MQIPASEQET
26 LVRPKPLLLK36 LLKSVGAQKD46 TYTMKEVLFY56 LGQYIMTKRL66 YDEKQQHIVY 76 CSNDLLGDLF86 GVPSFSVKEH96 RKIYTMIYRN106 LVVV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6GG or .6GG2 or .6GG3 or :36GG;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:72 or .A:75 or .A:86 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: {4-[2-(2-Hydroxyethoxy)phenyl]piperazin-1-Yl}[(2r,3s)-2-Propyl-3-[4-(Trifluoromethyl)phenoxy]-1-{[4-(Trifluoromethyl)pyridin-3-Yl]carbonyl}piperidin-3-Yl]methanone | Ligand Info | |||||
| Structure Description | HDM2 in complex with a 3,3-Disubstituted Piperidine | PDB:5HMK | ||||
| Method | X-ray diffraction | Resolution | 2.17 Å | Mutation | Yes | [9] |
| PDB Sequence |
TLVRPKPLLL
35 KLLKSVGAQK45 DTYTMKEVLY55 YLGQYIMTKR65 LYDEKQQHIV75 HCSNDLLGDL 85 FGVPSFSVKE95 HRKIYTMIYR105 NLVVVN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .62Q or .62Q2 or .62Q3 or :362Q;style chemicals stick;color identity;select .A:54 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:66 or .A:67 or .A:72 or .A:73 or .A:75 or .A:82 or .A:86 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 8-(1-benzothiophen-5-yl)-7-[(4-chlorophenyl)methyl]-6-{[(1R)-1-cyclopropylethyl]amino}-7H-purine-2-carboxylic acid | Ligand Info | |||||
| Structure Description | HDM2 in complex with compound 2 | PDB:7NA1 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [7] |
| PDB Sequence |
QETLVRPKPL
33 LLKLLKSVGA43 QKDTYTMKEV53 LYYLGQYIMT63 KRLYDEKQQH73 IVHCSNDLLG 83 DLFGVPSFSV93 KEHRKIYTMI103 YRNLVVVNQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1GI or .1GI2 or .1GI3 or :31GI;style chemicals stick;color identity;select .A:54 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-{[(3r,5r,6s)-1-[(1s)-2-(Tert-Butylsulfonyl)-1-Cyclopropylethyl]-5-(3-Chlorophenyl)-6-(4-Chlorophenyl)-3-Methyl-2-Oxopiperidin-3-Yl]methyl}pyridine-3-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Co-Crystal Structure of MDM2 with Inhbitor Compound 3 | PDB:4OGN | ||||
| Method | X-ray diffraction | Resolution | 1.38 Å | Mutation | No | [10] |
| PDB Sequence |
DGAVTTSQIP
20 ASEQETLVRP30 KPLLLKLLKS40 VGAQKDTYTM50 KEVLFYLGQY60 IMTKRLYDEK 70 QQHIVYCSND80 LLGDLFGVPS90 FSVKEHRKIY100 TMIYRNLVVV110 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2U5 or .2U52 or .2U53 or :32U5;style chemicals stick;color identity;select .A:14 or .A:15 or .A:16 or .A:18 or .A:54 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:73 or .A:75 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-({[(3r,5r,6s)-1-[(1s)-2-(Tert-Butylsulfonyl)-1-Cyclopropylethyl]-6-(4-Chloro-3-Fluorophenyl)-5-(3-Chlorophenyl)-3-Methyl-2-Oxopiperidin-3-Yl]acetyl}amino)-2-Methoxybenzoic Acid | Ligand Info | |||||
| Structure Description | Co-crystal Structure of MDM2 in Complex with AM-7209 | PDB:4WT2 | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | No | [11] |
| PDB Sequence |
MSVPTDGAVT
15 TSQIPASEQE25 TLVRPKPLLL35 KLLKSVGAQK45 DTYTMKEVLF55 YLGQYIMTKR 65 LYDEKQQHIV75 YCSNDLLGDL85 FGVPSFSVKE95 HRKIYTMIYR105 NLVVV |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3UD or .3UD2 or .3UD3 or :33UD;style chemicals stick;color identity;select .A:6 or .A:8 or .A:14 or .A:15 or .A:16 or .A:18 or .A:54 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:73 or .A:75 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET6
3.475
VAL8
3.977
VAL14
3.770
THR15
3.954
THR16
3.597
GLN18
3.239
LEU54
3.327
LEU57
3.805
GLY58
3.751
GLN59
4.328
ILE61
3.508
MET62
3.630
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| Ligand Name: 6-{[(2r,5r,6r)-4-[(1s)-2-(Tert-Butylsulfonyl)-1-Cyclopropylethyl]-6-(3-Chlorophenyl)-5-(4-Chlorophenyl)-2-Methyl-3-Oxomorpholin-2-Yl]methyl}pyridine-3-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Co-Crystal Structure of MDM2 with Inhbitor Compound 46 | PDB:4OGT | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [10] |
| PDB Sequence |
GAVTTSQIPA
21 SEQETLVRPK31 PLLLKLLKSV41 GAQKDTYTMK51 EVLFYLGQYI61 MTKRLYDEKQ 71 QHIVYCSNDL81 LGDLFGVPSF91 SVKEHRKIYT101 MIYRNLVVV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2U6 or .2U62 or .2U63 or :32U6;style chemicals stick;color identity;select .A:14 or .A:15 or .A:16 or .A:18 or .A:54 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:73 or .A:75 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2-{[(3r,5r,6s)-1-[(1s)-2-(Tert-Butylsulfonyl)-1-Cyclopropylethyl]-6-(4-Chloro-3-Fluorophenyl)-5-(3-Chlorophenyl)-3-Methyl-2-Oxopiperidin-3-Yl]methyl}-1,3-Thiazol-5-Yl)acetic Acid | Ligand Info | |||||
| Structure Description | Co-Crystal Structure of MDM2 with Inhibitor Compound 4 | PDB:4ODE | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [10] |
| PDB Sequence |
MSVPTDGAVT
15 TSQIPASEQE25 TLVRPKPLLL35 KLLKSVGAQK45 DTYTMKEVLF55 YLGQYIMTKR 65 LYDEKQQHIV75 YCSNDLLGDL85 FGVPSFSVKE95 HRKIYTMIYR105 NLVVV |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2U0 or .2U02 or .2U03 or :32U0;style chemicals stick;color identity;select .A:6 or .A:8 or .A:14 or .A:15 or .A:16 or .A:18 or .A:54 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:73 or .A:75 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET6
3.758
VAL8
4.135
VAL14
3.786
THR15
4.020
THR16
3.518
GLN18
4.406
LEU54
3.326
LEU57
3.696
GLY58
3.877
GLN59
4.399
ILE61
3.575
MET62
3.633
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| Ligand Name: 6-{[(2s,5r,6r)-4-[(1s)-2-(Tert-Butylsulfonyl)-1-Cyclopropylethyl]-6-(3-Chlorophenyl)-5-(4-Chlorophenyl)-2-Methyl-3-Oxomorpholin-2-Yl]methyl}pyridine-3-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Co-Crystal Structure of MDM2 with Inhibitor Compound 47 | PDB:4ODF | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [10] |
| PDB Sequence |
GAVTTSQIPA
21 SEQETLVRPK31 PLLLKLLKSV41 GAQKDTYTMK51 EVLFYLGQYI61 MTKRLYDEKQ 71 QHIVYCSNDL81 LGDLFGVPSF91 SVKEHRKIYT101 MIYRNLVVV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2U1 or .2U12 or .2U13 or :32U1;style chemicals stick;color identity;select .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:54 or .A:55 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:75 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL14
3.610
THR15
3.914
THR16
3.363
SER17
2.840
GLN18
4.778
LEU54
3.207
PHE55
4.657
LEU57
3.618
GLY58
3.639
GLN59
4.879
ILE61
3.398
|
|||||
| Ligand Name: {4-[2-(2-Hydroxyethoxy)phenyl]piperazin-1-Yl}[(2r,3s)-2-Propyl-1-{[4-(Trifluoromethyl)pyridin-3-Yl]carbonyl}-3-{[5-(Trifluoromethyl)thiophen-3-Yl]oxy}piperidin-3-Yl]methanone | Ligand Info | |||||
| Structure Description | HDM2 in complex with a 3,3-Disubstituted Piperidine | PDB:5HMI | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | Yes | [9] |
| PDB Sequence |
QIPASEQETL
27 VRPKPLLLKL37 LKSVGAQKDT47 YTMKEVLYYL57 GQYIMTKRLY67 DEKQQHIVHC 77 SNDLLGDLFG87 VPSFSVKEHR97 KIYTMIYRNL107 VVVNQQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .62T or .62T2 or .62T3 or :362T;style chemicals stick;color identity;select .A:24 or .A:54 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:72 or .A:73 or .A:75 or .A:86 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[2-(4-{[(2r,3s)-2-Propyl-1-{[4-(Trifluoromethyl)pyridin-3-Yl]carbonyl}-3-{[5-(Trifluoromethyl)thiophen-3-Yl]oxy}piperidin-3-Yl]carbonyl}piperazin-1-Yl)phenoxy]butanoic Acid | Ligand Info | |||||
| Structure Description | HDM2 in complex with a 3,3-Disubstituted Piperidine | PDB:5HMH | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | Yes | [9] |
| PDB Sequence |
ASASEQETLV
28 RPKPLLLKLL38 KSVGAQKDTY48 TMKEVLYYLG58 QYIMTKRLYD68 EKQQHIVHCS 78 NDLLGDLFGV88 PSFSVKEHRK98 IYTMIYRNLV108 VVNQQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .62R or .62R2 or .62R3 or :362R;style chemicals stick;color identity;select .A:24 or .A:51 or .A:54 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:72 or .A:73 or .A:75 or .A:86 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one | Ligand Info | |||||
| Structure Description | Inhibitor of MDM2-p53 Interaction | PDB:7BJ6 | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | Yes | [6] |
| PDB Sequence |
SQIPASEQET
26 LVRPKPLLLK36 LLKSVGAQKD46 TYTMKEVLFY56 LGQYIMTKRL66 YDAAQQHIVY 76 CSNDLLGDLF86 GVPSFSVKEH96 RKIYTMIYRN106 LV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TVK or .TVK2 or .TVK3 or :3TVK;style chemicals stick;color identity;select .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:66 or .A:67 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL53
4.546
LEU54
2.491
PHE55
3.055
TYR56
4.915
LEU57
3.116
GLY58
2.911
GLN59
2.716
ILE61
3.127
MET62
2.911
LEU66
4.138
TYR67
3.258
GLN71
4.531
|
|||||
| Ligand Name: 6-[[(1~{R})-1-(4-chlorophenyl)-7-fluoranyl-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-2-yl]methyl]pyridine-3-carbonitrile | Ligand Info | |||||
| Structure Description | Inhibitor of MDM2-p53 Interaction | PDB:7BIV | ||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | Yes | [6] |
| PDB Sequence |
SQIPASEQET
26 LVRPKPLLLK36 LLKSVGAQKD46 TYTMKEVLFY56 LGQYIMTKRL66 YDAAQQHIVY 76 CSNDLLGDLF86 GVPSFSVKEH96 RKIYTMIYRN106 LV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TUW or .TUW2 or .TUW3 or :3TUW;style chemicals stick;color identity;select .A:19 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:66 or .A:67 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE19
4.870
VAL53
4.633
LEU54
2.524
PHE55
2.830
TYR56
4.768
LEU57
3.124
GLY58
2.864
GLN59
2.752
ILE61
3.071
MET62
2.868
LEU66
4.127
TYR67
3.337
GLN71
4.546
|
|||||
| Ligand Name: 1-[(2~{R},3~{S})-2-azanyl-3-oxidanyl-butyl]urea | Ligand Info | |||||
| Structure Description | Crystal structure of hDM2 in complex with a C-terminal triurea capped peptide chimera foldamer. | PDB:6HFA | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [12] |
| PDB Sequence |
ETLVRPKPLL
34 LKLLKSVGAQ44 KDTYTMKEVL54 FYLGQYIMTK64 RLYDEKQQHI74 VYCSNDLLGD 84 LFGAPSFSVK94 EHRKIYTMIY104 RNLVVVN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G2B or .G2B2 or .G2B3 or :3G2B;style chemicals stick;color identity;select .A:55; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one | Ligand Info | |||||
| Structure Description | Inhibitor of MDM2-p53 Interaction | PDB:7BMG | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | Yes | [6] |
| PDB Sequence |
SQIPASEQET
26 LVRPKPLLLK36 LLKSVGAQKD46 TYTMKEVLFY56 LGQYIMTKRL66 YDAAQQHIVY 76 CSNDLLGDLF86 GVPSFSVKEH96 RKIYTMIYRN106 LV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U3Z or .U3Z2 or .U3Z3 or :3U3Z;style chemicals stick;color identity;select .A:19 or .A:54 or .A:55 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:66 or .A:67 or .A:72 or .A:73 or .A:74 or .A:75 or .A:86 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (5r)-3,5-Bis(4-Chlorobenzyl)-4-(6-Chloro-1h-Indol-3-Yl)-5-Hydroxyfuran-2(5h)-One | Ligand Info | |||||
| Structure Description | Structure of Mdm2 with low molecular weight inhibitor. | PDB:4ZGK | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [13] |
| PDB Sequence |
MQIPASEQET
26 LVRPKPLLLK36 LLKSVGAQKD46 TYTMKEVLFY56 LGQYIMTKRL66 YDEKQQHIVY 76 CSNDLLGDLF86 GVPSFSVKEH96 RKIYTMIYRN106 LVVV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4NX or .4NX2 or .4NX3 or :34NX;style chemicals stick;color identity;select .A:51 or .A:54 or .A:55 or .A:57 or .A:58 or .A:61 or .A:67 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-[[(1~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-1-(4-chlorophenyl)-7-fluoranyl-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide | Ligand Info | |||||
| Structure Description | Inhibitor of MDM2-p53 Interaction | PDB:7BIR | ||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | Yes | [6] |
| PDB Sequence |
SQIPASEQET
26 LVRPKPLLLK36 LLKSVGAQKD46 TYTMKEVLFY56 LGQYIMTKRL66 YDAAQQHIVY 76 CSNDLLGDLF86 GVPSFSVKEH96 RKIYTMIYRN106 LV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TUZ or .TUZ2 or .TUZ3 or :3TUZ;style chemicals stick;color identity;select .A:53 or .A:54 or .A:55 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:66 or .A:67 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL53
4.590
LEU54
2.468
PHE55
2.997
LEU57
3.040
GLY58
2.747
GLN59
2.763
ILE61
2.993
MET62
2.852
LEU66
4.187
TYR67
3.337
GLN71
4.578
GLN72
2.559
|
|||||
| Ligand Name: 1,8-Diethyl-1,8-Dihydrodibenzo[3,4:7,8][1,2,3]triazolo[4',5':5,6]cycloocta[1,2-D][1,2,3]triazole | Ligand Info | |||||
| Structure Description | Structure of the Stapled Peptide Bound to Mdm2 | PDB:5AFG | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [14] |
| PDB Sequence |
TLVRPKPLLL
35 KLLKSVGAQK45 DTYTMKEVLF55 YLGQYIMTKR65 LYDAAQQHIV75 YCSNDLLGDL 85 FGVPSFSVKE95 HRKIYTMIYR105 NLV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P07 or .P072 or .P073 or :3P07;style chemicals stick;color identity;select .A:51 or .A:54 or .A:55 or .A:58 or .A:59 or .A:62; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: N-Acetyl-L-leucine | Ligand Info | |||||
| Structure Description | Structure of the Stapled Peptide Bound to Mdm2 | PDB:5AFG | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [14] |
| PDB Sequence |
TLVRPKPLLL
35 KLLKSVGAQK45 DTYTMKEVLF55 YLGQYIMTKR65 LYDAAQQHIV75 YCSNDLLGDL 85 FGVPSFSVKE95 HRKIYTMIYR105 NLV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LAY or .LAY2 or .LAY3 or :3LAY;style chemicals stick;color identity;select .A:72; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (5s)-3,5-Bis(4-Chlorobenzyl)-4-(6-Chloro-1h-Indol-3-Yl)-5-Hydroxy-1-Methyl-1,5-Dihydro-2h-Pyrrol-2-One | Ligand Info | |||||
| Structure Description | Structure of Mdm2 with low molecular weight inhibitor | PDB:4ZFI | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [13] |
| PDB Sequence |
QIPASEQETL
27 VRPKPLLLKL37 LKSVGAQKDT47 YTMKEVLFYL57 GQYIMTKRLY67 DEKQQHIVYC 77 SNDLLGDLFG87 VPSFSVKEHR97 KIYTMIYRNL107 VVVNQ
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4NJ or .4NJ2 or .4NJ3 or :34NJ;style chemicals stick;color identity;select .A:51 or .A:54 or .A:55 or .A:57 or .A:58 or .A:61 or .A:67 or .A:75 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[(1~{R})-2-(~{tert}-butylamino)-1-[methanoyl-[[3,4,5-tris(fluoranyl)phenyl]methyl]amino]-2-oxidanylidene-ethyl]-6-chloranyl-1~{H}-indole-2-carboxylic acid | Ligand Info | |||||
| Structure Description | Structure of MDM2 with low molecular weight inhibitor | PDB:5OAI | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [15] |
| PDB Sequence |
MQIPASEQET
26 LVRPKPLLLK36 LLKSVGAQKD46 TYTMKEVLFY56 LGQYIMTKRL66 YDEKQQHIVY 76 CSNDLLGDLF86 GVPSFSVKEH96 RKIYTMIYRN106 LVVVNQQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B5K or .B5K2 or .B5K3 or :3B5K;style chemicals stick;color identity;select .A:19 or .A:54 or .A:55 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:75 or .A:86 or .A:91 or .A:93 or .A:95 or .A:96 or .A:99 or .A:100 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 12-(dimethylamino)-3,10-diethyl-N,N,N-trimethyl-3,10-dihydrodibenzo[3,4:7,8]cycloocta[1,2-d:5,6-d']bis([1,2,3]triazole)-5-aminium | Ligand Info | |||||
| Structure Description | Crystal structure of Mdm2 bound to a stapled peptide | PDB:6H22 | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [16] |
| PDB Sequence |
QIPASEQETL
27 VRPKPLLLKL37 LKSVGAQKDT47 YTMKEVLFYL57 GQYIMTKRLY67 DAAQQHIVYC 77 SNDLLGDLFG87 VPSFSVKEHR97 KIYTMIYRNL107 V
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FL5 or .FL52 or .FL53 or :3FL5;style chemicals stick;color identity;select .A:55 or .A:59 or .A:62; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [6-chloranyl-3-[3-[[4-chloranyl-2-(hydroxymethyl)phenyl]methyl]-5-phenyl-imidazol-4-yl]-1~{H}-indol-2-yl]-[(3~{S})-3-[3-(dimethylamino)propyl-methyl-amino]pyrrolidin-1-yl]methanone | Ligand Info | |||||
| Structure Description | HDM2 (17-111, WILDTYPE) COMPLEXED WITH COMPOUND 9 AT 1.13A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes | PDB:6Q9L | ||||
| Method | X-ray diffraction | Resolution | 1.13 Å | Mutation | No | [17] |
| PDB Sequence |
QIPASEQETL
27 VRPKPLLLKL37 LKSVGAQKDT47 YTMKEVLFYL57 GQYIMTKRLY67 DEKQQHIVYC 77 SNDLLGDLFG87 VPSFSVKEHR97 KIYTMIYRNL107 VVVN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HTZ or .HTZ2 or .HTZ3 or :3HTZ;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:72 or .A:73 or .A:75 or .A:86 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-tert-butyl-2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(2H-tetrazol-5-yl)imidazol-1-yl]phenyl]acetamide | Ligand Info | |||||
| Structure Description | HDM2 (17-111, WILDTYPE) COMPLEXED WITH COMPOUND 10 AT 1.21A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes | PDB:6Q9O | ||||
| Method | X-ray diffraction | Resolution | 1.21 Å | Mutation | No | [17] |
| PDB Sequence |
SQIPASEQET
26 LVRPKPLLLK36 LLKSVGAQKD46 TYTMKEVLFY56 LGQYIMTKRL66 YDEKQQHIVY 76 CSNDLLGDLF86 GVPSFSVKEH96 RKIYTMIYRN106 LVVV
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HU8 or .HU82 or .HU83 or :3HU8;style chemicals stick;color identity;select .A:19 or .A:54 or .A:55 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:72 or .A:75 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (4~{s})-5-[5-Chloranyl-2-[2-(Dimethylamino)ethoxy]phenyl]-4-(4-Chloranyl-2-Methyl-Phenyl)-2-(2-Methoxyphenyl)-3-Propan-2-Yl-4~{h}-Pyrrolo[3,4-C]pyrazol-6-One | Ligand Info | |||||
| Structure Description | Discovery of a novel class of highly potent inhibitors of the p53-MDM2 interaction by structure-based design starting from a conformational argument | PDB:5LN2 | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [18] |
| PDB Sequence |
SQIPASEQET
26 LVRPKPLLLK36 LLKSVGAQKD46 TYTMKEVLFY56 LGQYIMTKRL66 YDEKQQHIVY 76 CSNDLLGDLF86 GVPSFSVKEH96 RKIYTMIYRN106 LVVVN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6ZT or .6ZT2 or .6ZT3 or :36ZT;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:72 or .A:75 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [(2r,5r,6r)-4-[(1s)-2-(Tert-Butylsulfonyl)-1-Cyclopropylethyl]-6-(3-Chlorophenyl)-5-(4-Chlorophenyl)-3-Oxomorpholin-2-Yl]acetic Acid | Ligand Info | |||||
| Structure Description | Co-crystal structure of MDM2 with Inhibitor Compound 4 | PDB:4OBA | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [19] |
| PDB Sequence |
IPASEQETLV
28 RPKPLLLKLL38 KSVGAQKDTY48 TMKEVLFYLG58 QYIMTKRLYD68 HIVYCSNDLL 82 GDLFGVPSFS92 VKEHRKIYTM102 IYRNLVVV
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2TW or .2TW2 or .2TW3 or :32TW;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:75 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (S)-7-((R)-Sec-Butoxy)-1-(4-Chlorophenyl)-6-Methoxy-2-(4-(Methyl(Pyridin-4-Ylmethyl)amino)phenyl)-1,2-Dihydroisoquinolin-3(4h)-One | Ligand Info | |||||
| Structure Description | Discovery of NVP-CGM097 - a highly potent and selective MDM2 inhibitor undergoing phase 1 clinical trials in p53wt tumors: Hdm2 (MDM2) complexed with cpd2 | PDB:4ZYI | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | No | [3] |
| PDB Sequence |
PASEQETLVR
29 PKPLLLKLLK39 SVGQKDTYTM50 KEVLFYLGQY60 IMTKRLYDEK70 QQHIVYCSND 80 LLGDLFGVPS90 FSVKEHRKIY100 TMIYRNLVVV110
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4TH or .4TH2 or .4TH3 or :34TH;style chemicals stick;color identity;select .A:24 or .A:51 or .A:54 or .A:55 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:72 or .A:73 or .A:75 or .A:86 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2's,3r,4's,5'r)-N-(2-Aminoethyl)-6-Chloro-4'-(3-Chloro-2-Fluorophenyl)-2'-(2,2-Dimethylpropyl)-2-Oxo-1,2-Dihydrospiro[indole-3,3'-Pyrrolidine]-5'-Carboxamide | Ligand Info | |||||
| Structure Description | Co-crystal structure of MDM2 with inhibitor (2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide | PDB:4JVR | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [20] |
| PDB Sequence |
QIPASEQETL
27 VRPKPLLLKL37 LKSVGAQKDT47 YTMKEVLFYL57 GQYIMTKRLY67 DHIVYCSNDL 81 LGDLFGVPSF91 SVKEHRKIYT101 MIYRNLVVV
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1MT or .1MT2 or .1MT3 or :31MT;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:75 or .A:86 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [(3r,5r,6s)-1-[(2s)-1-(Tert-Butylsulfonyl)butan-2-Yl]-5-(3-Chlorophenyl)-6-(4-Chlorophenyl)-3-Methyl-2-Oxopiperidin-3-Yl]acetic Acid | Ligand Info | |||||
| Structure Description | co-crystal structure of MDM2 (17-111) in complex with compound 25 | PDB:4OAS | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [21] |
| PDB Sequence |
QIPASEQETL
27 VRPKPLLLKL37 LKSVGAQKDT47 YTMKEVLFYL57 GQYIMTKRLY67 DEKQQHIVYC 77 SNDLLGDLFG87 VPSFSVKEHR97 KIYTMIYRNL107 VVV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2SW or .2SW2 or .2SW3 or :32SW;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:75 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: {(3r,5r,6s)-5-(3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1s)-1-(6-Cyclopropylpyridin-2-Yl)propyl]-3-Methyl-2-Oxopiperidin-3-Yl}acetic Acid | Ligand Info | |||||
| Structure Description | co-crystal structure of MDM2 (17-111) with compound 16, {(3R,5R,6S)-5-(3-CHLOROPHENYL)-6-(4-CHLOROPHENYL)-1-[(1S)-1-(6-CYCLOPROPYLPYRIDIN-2-YL)PROPYL]-3-METHYL-2-OXOPIPERIDIN-3-YL}ACETIC ACID | PDB:4QO4 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [22] |
| PDB Sequence |
QIPASEQETL
27 VRPKPLLLKL37 LKSVGAQKDT47 YTMKEVLFYL57 GQYIMTKRLY67 DHIVYCSNDL 81 LGDLFGVPSF91 SVKEHRKIYT101 MIYRNLVVV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .35S or .35S2 or .35S3 or :335S;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:75 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: {(3r,5r,6s)-5-(3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1s)-1-Cyclopropyl-2-(Pyrrolidin-1-Ylsulfonyl)ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}acetic Acid | Ligand Info | |||||
| Structure Description | crystal structure of compound 16 bound to MDM2(17-111), {(3R,5R,6S)-5-(3-CHLOROPHENYL)-6-(4-CHLOROPHENYL)-1-[(1S)-1-CYCLOPROPYL-2-(PYRROLIDIN-1-YLSULFONYL)ETHYL]-3-METHYL-2-OXOPIPERIDIN-3-YL}ACETIC ACID | PDB:4QOC | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [23] |
| PDB Sequence |
IPASEQETLV
28 RPKPLLLKLL38 KSVGAQKDTY48 TMKEVLFYLG58 QYIMTKRLYD68 EKQQHIVYCS 78 NDLLGDLFGV88 PSFSVKEHRK98 IYTMIYRNLV108 VV
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .35T or .35T2 or .35T3 or :335T;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:75 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile | Ligand Info | |||||
| Structure Description | HDM2 (17-111, WILD TYPE) COMPLEXED WITH COMPOUND 12 AT 1.8A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes | PDB:6Q96 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [17] |
| PDB Sequence |
ETLVRPKPLL
34 LKLLKSVGAQ44 KDTYTMKEVL54 FYLGQYIMTK64 RLYDEKQQHI74 VYCSNDLLGD 84 LFGVPSFSVK94 EHRKIYTMIY104 RNLVVVN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HRE or .HRE2 or .HRE3 or :3HRE;style chemicals stick;color identity;select .A:54 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:72 or .A:73 or .A:75 or .A:82 or .A:86 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [(2r,5r,6r)-4-[(2s)-1-(Tert-Butylsulfonyl)butan-2-Yl]-6-(3-Chlorophenyl)-5-(4-Chlorophenyl)-3-Oxomorpholin-2-Yl]acetic Acid | Ligand Info | |||||
| Structure Description | co-crystal structure of MDM2(17-111) in complex with compound 48 | PDB:4OCC | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [10] |
| PDB Sequence |
QIPASEQETL
27 VRPKPLLLKL37 LKSVGAQKDT47 YTMKEVLFYL57 GQYIMTKRLY67 DEKQQHIVYC 77 SNDLLGDLFG87 VPSFSVKEHR97 KIYTMIYRNL107 VVV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2TZ or .2TZ2 or .2TZ3 or :32TZ;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [(3r,5r,6s)-1-[(2s)-1-Tert-Butoxy-1-Oxobutan-2-Yl]-5-(3-Chlorophenyl)-6-(4-Chlorophenyl)-2-Oxopiperidin-3-Yl]acetic Acid | Ligand Info | |||||
| Structure Description | crystal structure of MDM2 (17-111) in complex with compound 23 | PDB:4ERE | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [24] |
| PDB Sequence |
SEQETLVRPK
31 PLLLKLLKSV41 GAQKDTYTMK51 EVLFYLGQYI61 MTKRLYHIVY76 CSNDLLGDLF 86 GVPSFSVKEH96 RKIYTMIYRN106 LVVVN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0R2 or .0R22 or .0R23 or :30R2;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-Chloro-3-[1-(4-Chlorobenzyl)-4-Phenyl-1h-Imidazol-5-Yl]-N-[2-(Morpholin-4-Yl)ethyl]-1h-Indole-2-Carboxamide | Ligand Info | |||||
| Structure Description | The Central Valine Concept Provides an Entry in a New Class of Non Peptide Inhibitors of the P53-MDM2 Interaction | PDB:4DIJ | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [25] |
| PDB Sequence |
QIPASEQETL
27 VRPKPELLKL37 LKSVGAQKDT47 YTMKEVLFYL57 GQYIMTKRLY67 DEKQQHIVYC 77 SNDLLGDLFG87 VPSFSVKEHR97 KIYTMIYRNL107 VVV
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BLF or .BLF2 or .BLF3 or :3BLF;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:72 or .A:86 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (S)-2-(2-((2h-Tetrazol-5-Yl)methoxy)-4-Methylphenyl)-1-(4-Chlorophenyl)-6,7-Diethoxy-1,2-Dihydroisoquinolin-3(4h)-One | Ligand Info | |||||
| Structure Description | Discovery of dihydroisoquinolinone derivatives as novel inhibitors of the p53-MDM2 interaction with a distinct binding mode: Hdm2 (MDM2) complexed with cpd5 | PDB:4ZYC | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [26] |
| PDB Sequence |
ETLVRPKPEL
34 LKLLKSVGAQ44 KDTYTMKEVL54 FYLGQYIMTK64 RLYDEKQQHI74 VYCSNDLLGD 84 LFGVPSFSVK94 EHRKIYTMIY104 RNLV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4SS or .4SS2 or .4SS3 or :34SS;style chemicals stick;color identity;select .A:51 or .A:54 or .A:55 or .A:57 or .A:58 or .A:59 or .A:61 or .A:67 or .A:73 or .A:75 or .A:86 or .A:91 or .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:100 or .A:101 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS51
3.705
LEU54
3.340
PHE55
3.432
LEU57
3.615
GLY58
3.408
GLN59
4.890
ILE61
3.941
TYR67
4.329
HIS73
4.757
VAL75
4.307
PHE86
3.341
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| Ligand Name: (4~{S})-4-(4-chloranyl-2-methyl-phenyl)-5-(5-chloranyl-2-methyl-phenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one | Ligand Info | |||||
| Structure Description | In vitro and in vivo characterization of a novel, highly potent p53-MDM2 inhibitor | PDB:6GGN | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [27] |
| PDB Sequence |
QIPASEQETL
27 VRPKPLLLKL37 LKSVGAQKDT47 YTMKEVLFYL57 GQYIMTKRLY67 DEKQQHIVYC 77 SNDLLGDLFG87 VPSFSVKEHR97 KIYTMIYRNL107 VVVN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EYH or .EYH2 or .EYH3 or :3EYH;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:72 or .A:75 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (4~{S})-5-(3-chloranyl-2-fluoranyl-phenyl)-4-(4-chloranyl-2-methyl-phenyl)-3-propan-2-yl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one | Ligand Info | |||||
| Structure Description | HDM2 (17-111, WILD TYPE) COMPLEXED WITH COMPOUND 11 AT 2.0A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes | PDB:6Q9H | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [17] |
| PDB Sequence |
IPASEQETLV
28 RPKPLLLKLL38 KSVGAQKDTY48 TMKEVLFYLG58 QYIMTKRLYD68 EKQQHIVYCS 78 NDLLGDLFGV88 PSFSVKEHRK98 IYTMIYRNLV108 VV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HRH or .HRH2 or .HRH3 or :3HRH;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:75 or .A:86 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: {(3r,5r,6s)-5-(3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(2s,3s)-2-Hydroxypentan-3-Yl]-3-Methyl-2-Oxopiperidin-3-Yl}acetic Acid | Ligand Info | |||||
| Structure Description | crystal structure of MDM2 (17-111) in complex with compound 29 (AM-8553) | PDB:4ERF | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [24] |
| PDB Sequence |
IPASEQETLV
28 RPKPLLLKLL38 KSVGAQKDTY48 TMKEVLFYLG58 QYIMTKRLYD68 EKQQHIVYCS 78 NDLLGDLFGV88 PSFSVKEHRK98 IYTMIYRNLV108 VV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0R3 or .0R32 or .0R33 or :30R3;style chemicals stick;color identity;select .A:54 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:69 or .A:75 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (6R,7S)-6,7-bis(4-bromophenyl)-7,11-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine | Ligand Info | |||||
| Structure Description | crystal structure of MDM2 with chromenotriazolopyrimidine 1 | PDB:3JZK | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [28] |
| PDB Sequence |
QIPASEQETL
27 VRPKPLLLKL37 LKSVGAQKDT47 YTMKEVLFYL57 GQYIMTKRLY67 DEKQQHIVYC 77 SNDLLGDLFG87 VPSFSVKEHR97 KIYTMIYRNL107 VVV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YIN or .YIN2 or .YIN3 or :3YIN;style chemicals stick;color identity;select .A:19 or .A:54 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:72 or .A:86 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]pyridin-3-yl]-1~{H}-indole-2-carboxamide | Ligand Info | |||||
| Structure Description | X-ray structure of the p53-MDM2 inhibitor NMI801 bound to HDM2 at 2.1A resolution | PDB:6I29 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [29] |
| PDB Sequence |
IPASEQETLV
28 RPKPLLLKLL38 KSVGAQKDTY48 TMKEVLFYLG58 QYIMTKRLYD68 EKQQHIVYCS 78 NDLLGDLFGV88 PSFSVKEHRK98 IYTMIYRNLV108 VVN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H0W or .H0W2 or .H0W3 or :3H0W;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:72 or .A:75 or .A:86 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2s,5r,6s)-2-Benzyl-5,6-Bis(4-Bromophenyl)-4-Methylmorpholin-3-One | Ligand Info | |||||
| Structure Description | Co-crystal structure of MDM2 with inhibitor (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one | PDB:4JV7 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [20] |
| PDB Sequence |
TLVRPKPLLL
35 KLLKSVGAQK45 DTYTMKEVLF55 YLGQYIMTKR65 LYDEKQQHIV75 YCSNDLLGDL 85 FGVPSFSVKE95 HRKIYTMIYR105 NLVVV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1MN or .1MN2 or .1MN3 or :31MN;style chemicals stick;color identity;select .A:51 or .A:54 or .A:55 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:72 or .A:73 or .A:75 or .A:86 or .A:91 or .A:93 or .A:99; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2r,3e)-2-[(2s,3r,6s)-2,3-Bis(4-Chlorophenyl)-6-(4-Fluorobenzyl)-5-Oxomorpholin-4-Yl]pent-3-Enoic Acid | Ligand Info | |||||
| Structure Description | Co-crystal structure of MDM2 with inhibitor (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid | PDB:4JVE | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [20] |
| PDB Sequence |
QIPASEQETL
27 VRPKPLLLKL37 LKSVGAQKDT47 YTMKEVLFYL57 GQYIMTKRLY67 DEKQQHIVYC 77 SNDLLGDLGV88 PSFSVKEHRK98 IYTMIYRNLV108 VV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1MQ or .1MQ2 or .1MQ3 or :31MQ;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:71 or .A:74 or .A:93 or .A:96 or .A:99 or .A:100; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-(5-Chloro-2-Methylphenyl)-5-(3-Chlorophenyl)-2-(3-Methylphenyl)-1h-Imidazole-4-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Tetra-substituted imidazoles as a new class of inhibitors of the p53-MDM2 interaction | PDB:4OQ3 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [30] |
| PDB Sequence |
QIPASEQETL
27 VRPKPELLKL37 LKSVGAQKDT47 YTMKEVLFYL57 GQYIMTKRLY67 DEKQQHIVYC 77 SNDLLGDLFG87 VPSFSVKEHR97 KIYTMIYRNL107 VVV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2V8 or .2V82 or .2V83 or :32V8;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:72 or .A:73 or .A:75 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2s,5r,6s)-2-Benzyl-5,6-Bis(4-Chlorophenyl)-4-Methylmorpholin-3-One | Ligand Info | |||||
| Structure Description | Co-crystal structure of MDM2 with inhibitor (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one | PDB:4JV9 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [20] |
| PDB Sequence |
TLVRPKPLLL
35 KLLKSVGAQK45 DTYTMKEVLF55 YLGQYIMTKR65 LYDEKQQHIV75 YCSNDLLGDL 85 FGVPSFSVKE95 HRKIYTMIYR105 NLVVV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1MO or .1MO2 or .1MO3 or :31MO;style chemicals stick;color identity;select .A:51 or .A:54 or .A:55 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:72 or .A:73 or .A:75 or .A:86 or .A:91 or .A:93 or .A:99; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (4-Chlorophenyl)[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-YL]acetic acid | Ligand Info | |||||
| Structure Description | Structure of Human MDM2 in complex with a Benzodiazepine Inhibitor | PDB:1T4E | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [31] |
| PDB Sequence |
GSQIPASEQE
25 TLVRPKPLLL35 KLLKSVGAQK45 DTYTMKEVLF55 YLGQYIMTKR65 LYDEKQQHIV 75 YCSNDLLGDL85 FGVPSFSVKE95 HRKIYTMIYR105 NLVVVN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DIZ or .DIZ2 or .DIZ3 or :3DIZ;style chemicals stick;color identity;select .A:16 or .A:17 or .A:19 or .A:54 or .A:55 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:72 or .A:73 or .A:75 or .A:86 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2'R,3R,4'R,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide | Ligand Info | |||||
| Structure Description | Structure of human MDM2 protein in complex with Mi-63-analog | PDB:3LBL | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [32] |
| PDB Sequence |
MQIPASEQET
26 LVRPKPLLLK36 LLKSVGAQKD46 TYTMKEVLFY56 LGQYIMTKRL66 YDEKQQHIVY 76 CSNDLLGDLF86 GVPSFSVKEH96 RKIYTMIYRN106 LVVV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MI6 or .MI62 or .MI63 or :3MI6;style chemicals stick;color identity;select .A:17 or .A:19 or .A:54 or .A:55 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:75 or .A:82 or .A:86 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-{(1s)-2-(Tert-Butylamino)-1-[(4-Chlorobenzyl)(Formyl)amino]-2-Oxoethyl}-6-Chloro-1h-Indole-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Structure of a novel submicromolar MDM2 inhibitor | PDB:3TJ2 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [33] |
| PDB Sequence |
ASEQETLVRP
30 KPLLLKLLKS40 VGAQKDTYTM50 KEVLFYLGQY60 IMTKRLYDEK70 QQHIVYCSND 80 LLGDLFGVPS90 FSVKEHRKIY100 TMIYRNLVVV110
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TJ2 or .TJ22 or .TJ23 or :3TJ2;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:75 or .A:82 or .A:86 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [(2s,5r,6r)-4-[(2s)-1-(Tert-Butylsulfonyl)butan-2-Yl]-6-(3-Chlorophenyl)-5-(4-Chlorophenyl)-3-Oxomorpholin-2-Yl]acetic Acid | Ligand Info | |||||
| Structure Description | Co-Crystal Structure of MDM2 with Inhibitor Compound 49 | PDB:4OGV | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [10] |
| PDB Sequence |
QIPASEQETL
27 VRPKPLLLKL37 LKSVGAQKDT47 YTMKEVLFYL57 GQYIMTKRLY67 DHIVYCSNDL 81 LGDLFGVPSF91 SVKEHRKIYT101 MIYRNLVVV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2U7 or .2U72 or .2U73 or :32U7;style chemicals stick;color identity;select .A:24 or .A:54 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:75 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-Chloro-3-(1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl)-1H-indole-2-carboxylic acid | Ligand Info | |||||
| Structure Description | Structure of human MDM2 protein in complex with a small molecule inhibitor | PDB:3LBK | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [32] |
| PDB Sequence |
TLVRPKPELL
35 KLLKSVGAQK45 DTYTMKEVLF55 YLGQYIMTKR65 LYDEKQQHIV75 YCSNDLLGDL 85 FGVPSFSVKE95 HRKIYTMIYR105 NLVVV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K23 or .K232 or .K233 or :3K23;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:75 or .A:86 or .A:91 or .A:93 or .A:95 or .A:96 or .A:99 or .A:100 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: {(2s,5r,6s)-6-(3-Chlorophenyl)-5-(4-Chlorophenyl)-4-[(2s)-1-Hydroxybutan-2-Yl]-3-Oxomorpholin-2-Yl}acetic Acid | Ligand Info | |||||
| Structure Description | Co-crystal structure of MDM2 with inhibitor {(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl}acetic acid | PDB:4JWR | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [20] |
| PDB Sequence |
IPASEQETLV
28 RPKPLLLKLL38 KSVGAQKDTY48 TMKEVLFYLG58 QYIMTKRLYD68 HIVYCSNDLL 82 GDLFGVPSFS92 VKEHRKIYTM102 IYRNLVVV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1MY or .1MY2 or .1MY3 or :31MY;style chemicals stick;color identity;select .A:24 or .A:54 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:75 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3~{s},3'~{s},4'~{s},5'~{s})-4'-Azanyl-6-Chloranyl-3'-(3-Chloranyl-2-Fluoranyl-Phenyl)-1'-[(3-Ethoxyphenyl)methyl]-5'-Methyl-Spiro[1~{h}-Indole-3,2'-Pyrrolidine]-2-One | Ligand Info | |||||
| Structure Description | Discovery of New Natural-product-inspired Spiro-oxindole Compounds as Orally Active Inhibitors of the MDM2-p53 Interaction: HDM2 (MDM2) IN COMPLEX WITH COMPOUND 6g | PDB:5LAY | ||||
| Method | X-ray diffraction | Resolution | 2.71 Å | Mutation | No | [34] |
| PDB Sequence |
SQIPASEQET
26 LVRPKPLLLK36 LLKSVGAQKD46 TYTMKEVLFY56 LGQYIMTKRL66 YDEKQQHIVY 76 CSNDLLGDLF86 GVPSFSVKEH96 RKIYTMIYRN106 LVVVN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6SS or .6SS2 or .6SS3 or :36SS;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:72 or .A:75 or .A:82 or .A:86 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[(3~{s},3'~{a}~{s},6'~{s},6'~{a}~{s})-6-Chloranyl-6'-(3-Chlorophenyl)-4'-(Cyclopropylmethyl)-2-Oxidanylidene-Spiro[1~{h}-Indole-3,5'-3,3~{a},6,6~{a}-Tetrahydro-2~{h}-Pyrrolo[3,2-B]pyrrole]-1'-Yl]ethanoic Acid | Ligand Info | |||||
| Structure Description | Novel Spiro[3H-indole-3,2 -pyrrolidin]-2(1H)-one Inhibitors of the MDM2-p53 Interaction: HDM2 (MDM2) IN COMPLEX WITH COMPOUND 14 | PDB:5LAW | ||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | No | [34] |
| PDB Sequence |
QIPASEQETL
27 VRPKPLLLKL37 LKSVGAQKDT47 YTMKEVLFYL57 GQYIMTKRLY67 DEKQQHIVYC 77 SNDLLGDLFG87 VPSFSVKEHR97 KIYTMIYRNL107 VVVN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6SJ or .6SJ2 or .6SJ3 or :36SJ;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:75 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[(2~{r},3~{a}~{s},5~{s},6~{s},6~{a}~{s})-6'-Chloranyl-6-(3-Chloranyl-2-Fluoranyl-Phenyl)-4-(Cyclopropylmethyl)-2'-Oxidanylidene-Spiro[1,2,3,3~{a},6,6~{a}-Hexahydropyrrolo[3,2-B]pyrrole-5,3'-1~{h}-Indole]-2-Yl]benzoic Acid | Ligand Info | |||||
| Structure Description | Novel Spiro[3H-indole-3,2 -pyrrolidin]-2(1H)-one Inhibitors of the MDM2-p53 Interaction: HDM2 (MDM2) IN COMPLEX WITH COMPOUND BI-0252 | PDB:5LAZ | ||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | No | [34] |
| PDB Sequence |
QIPASEQETL
27 VRPKPLLLKL37 LKSVGAQKDT47 YTMKEVLFYL57 GQYIMTKRLY67 DEKQQHIVYC 77 SNDLLGDLFG87 VPSFSVKEHR97 KIYTMIYRNL107 VVVN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6ST or .6ST2 or .6ST3 or :36ST;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:73 or .A:75 or .A:86 or .A:91 or .A:93 or .A:94 or .A:96 or .A:99 or .A:100 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,6a-dihydro-3H-pyrrolo[2,3-c]pyrrole]-2,4'-dione | Ligand Info | |||||
| Structure Description | Crystal structure of MDM2 in complex with compound 13. | PDB:6I3S | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [35] |
| PDB Sequence |
QIPASEQETL
27 VRPKPLLLKL37 LKSVGAQKDT47 YTMKEVLFYL57 GQYIMTKRLY67 DEKQQHIVYC 77 SNDLLGDLFG87 VPSFSVKEHR97 KIYTMIYRNL107 VVVN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H28 or .H282 or .H283 or :3H28;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:75 or .A:82 or .A:86 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[(1R)-2-(tert-butylamino)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid | Ligand Info | |||||
| Structure Description | Structure of a novel submicromolar MDM2 inhibitor | PDB:4MDN | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [36] |
| PDB Sequence |
MQIPASEQET
26 LVRPKPLLLK36 LLKSVGAQKD46 TYTMKEVLFY56 LGQYIMTKRL66 YDEKQQHIVY 76 CSNDLLGDLF86 GVPSFSVKEH96 RKIYTMIYRN106 LVVV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y30 or .Y302 or .Y303 or :3Y30;style chemicals stick;color identity;select .A:19 or .A:23 or .A:24 or .A:50 or .A:54 or .A:55 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:72 or .A:75 or .A:86 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3~{s},3'~{s},4'~{s})-4'-Azanyl-6-Chloranyl-3'-(3-Chlorophenyl)-1'-(2,2-Dimethylpropyl)spiro[1~{h}-Indole-3,2'-Pyrrolidine]-2-One | Ligand Info | |||||
| Structure Description | Novel Spiro[3H-indole-3,2 -pyrrolidin]-2(1H)-one Inhibitors of the MDM2-p53 Interaction: HDM2 (MDM2) in complex with compound 6b | PDB:5LAV | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [34] |
| PDB Sequence |
IPASEQETLV
28 RPKPLLLKLL38 KSVGAQKDTY48 TMKEVLFYLG58 QYIMTKRLYD68 EKQQHIVYCS 78 NDLLGDLFGV88 PSFSVKEHRK98 IYTMIYRNLV108 VVN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6SK or .6SK2 or .6SK3 or :36SK;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:75 or .A:86 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: nutlin-3A | Ligand Info | |||||
| Structure Description | Crystal Structure of HDM2 in complex with Nutlin-3a | PDB:5C5A | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [37] |
| PDB Sequence |
PASEQETLVR
29 PKPLLLKLLK39 SVGAQKDTYT49 MKEVLFYLGQ59 YIMTKRLYDE69 KQQHIVYCSN 79 DLLGDLFGVP89 SFSVKEHRKI99 YTMIYRNLVV109 VN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NUT or .NUT2 or .NUT3 or :3NUT;style chemicals stick;color identity;select .A:53 or .A:54 or .A:55 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:72 or .A:73 or .A:74 or .A:75 or .A:82 or .A:86 or .A:91 or .A:93 or .A:94 or .A:95 or .A:96 or .A:99 or .A:100 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL53
4.769
LEU54
2.704
PHE55
3.955
LEU57
2.886
GLY58
2.444
GLN59
2.042
ILE61
2.461
MET62
2.702
TYR67
2.700
GLN72
2.501
HIS73
2.244
ILE74
4.745
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Caylin-1 | Ligand Info | |||||
| Structure Description | Crystal Structure of HDM2 in complex with Caylin-1 | PDB:7QDQ | ||||
| Method | X-ray diffraction | Resolution | 1.26 Å | Mutation | No | [38] |
| PDB Sequence |
PASEQETLVR
29 PKPLLLKLLK39 SVGAQKDTYT49 MKEVLFYLGQ59 YIMTKRLYDE69 KQQHIVYCSN 79 DLLGDLFGVP89 SFSVKEHRKI99 YTMIYRNLVV109 V
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AU0 or .AU02 or .AU03 or :3AU0;style chemicals stick;color identity;select .A:53 or .A:54 or .A:55 or .A:57 or .A:58 or .A:59 or .A:61 or .A:62 or .A:67 or .A:72 or .A:73 or .A:74 or .A:75 or .A:86 or .A:91 or .A:92 or .A:93 or .A:94 or .A:95 or .A:96 or .A:99 or .A:100 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL53
4.685
LEU54
2.672
PHE55
4.183
LEU57
3.018
GLY58
2.530
GLN59
2.251
ILE61
2.671
MET62
2.518
TYR67
3.255
GLN72
2.863
HIS73
2.215
ILE74
4.930
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| Ligand Name: N-[(1-ethyltriazol-4-yl)methyl]-N,5-dimethyl-4-[2-[2-methyl-5-[methyl-[(1-propyltriazol-4-yl)methyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carboxamide | Ligand Info | |||||
| Structure Description | Structure of a stapled peptide bound to MDM2 | PDB:6Y4Q | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | Yes | [39] |
| PDB Sequence |
SQIPASEQET
26 LVRPKPLLLK36 LLKSVGAQKD46 TYTMKEVLFY56 LGQYIMTKRL66 YDAAQQHIVY 76 CSNDLLGDLF86 GVPSFSVKEH96 RKIYTMIYRN106 LV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O9E or .O9E2 or .O9E3 or :3O9E;style chemicals stick;color identity;select .A:51 or .A:54 or .A:55 or .A:59 or .A:62; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (5r,6s)-2-[((2s,5r)-2-{[(3r)-4-Acetyl-3-Methylpiperazin-1-Yl]carbonyl}-5-Ethylpyrrolidin-1-Yl)carbonyl]-5,6-Bis(4-Chlorophenyl)-3-Isopropyl-6-Methyl-5,6-Dihydroimidazo[2,1-B][1,3]thiazole | Ligand Info | |||||
| Structure Description | Crystal structure of human mdm2 with a dihydroimidazothiazole inhibitor | PDB:3W69 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [40] |
| PDB Sequence |
ETLVRPKPEL
34 LKLLKSVGAQ44 KDTYTMKEVL54 FYLGQYIMTK64 RLYDEKQQHI74 VYCSNDLLGD 84 LFGVPSFSVK94 EHRKIYTMIY104 RNLVV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LTZ or .LTZ2 or .LTZ3 or :3LTZ;style chemicals stick;color identity;select .A:54 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:69 or .A:72 or .A:74 or .A:75 or .A:86 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-{[(5r,6s)-5,6-Bis(4-Chlorophenyl)-6-Methyl-3-(Propan-2-Yl)-5,6-Dihydroimidazo[2,1-B][1,3]thiazol-2-Yl]carbonyl}-N,N-Dimethyl-L-Prolinamide | Ligand Info | |||||
| Structure Description | Crystal structure of human mdm2 with a dihydroimidazothiazole inhibitor | PDB:3VZV | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [41] |
| PDB Sequence |
ETLVRPKPEL
34 LKLLKSVGAQ44 KDTYTMKEVL54 FYLGQYIMTK64 RLYDEKQQHI74 VYCSNDLLGD 84 LFGVPSFSVK94 EHRKIYTMIY104 RNLVV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VZV or .VZV2 or .VZV3 or :3VZV;style chemicals stick;color identity;select .A:54 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:72 or .A:73 or .A:75 or .A:86 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(methylamino)-~{N}-[[4-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide | Ligand Info | |||||
| Structure Description | Multicomponent Peptide Stapling as a Diversity-Driven Tool for the Development of Inhibitors of Protein-Protein Interactions | PDB:6T2D | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [42] |
| PDB Sequence |
ETLVRPKPEL
34 LKLLKSVGAQ44 KDTYTMKEVL54 FYLGQYIMTK64 RLYDEKQQHI74 VYCSNDLLGD 84 LFGVPSFSVK94 EHRKIYTMIY104 RNLVV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M9E or .M9E2 or .M9E3 or :3M9E;style chemicals stick;color identity;select .A:51 or .A:55 or .A:59 or .A:62; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(methylamino)-~{N}-[[3-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide | Ligand Info | |||||
| Structure Description | Multicomponent Peptide Stapling as a Diversity-Driven Tool for the Development of Inhibitors of Protein-Protein Interactions | PDB:6T2F | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | Yes | [42] |
| PDB Sequence |
ETLVRPKPEL
34 LKLLKSVGAQ44 KDTYTMKEVL54 FYLGQYIMTK64 RLYDEKQQHI74 VYCSNDLLGD 84 LFGVPSFSVK94 EHRKIYTMIY104 RNLVV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M9H or .M9H2 or .M9H3 or :3M9H;style chemicals stick;color identity;select .A:51 or .A:52 or .A:54 or .A:55 or .A:59 or .A:62; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[(1r)-2-(Benzylamino)-1-{[(2s)-1-(Hydroxyamino)-4-Methyl-1-Oxopentan-2-Yl]amino}-2-Oxoethyl]-6-Chloro-N-Hydroxy-1h-Indole-2-Carboxamide | Ligand Info | |||||
| Structure Description | Structure of a novel submicromolar MDM2 inhibitor | PDB:4MDQ | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [36] |
| PDB Sequence |
ETLVRPKPLL
34 LKLLKSVGAQ44 KDTYTMKEVL54 FYLGQYIMTK64 RLYDEKQQHI74 VYCSNDLLGD 84 LFGVPSFSVK94 EHRKIYTMIY104 RNLVVV
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Click to Show 3D Structure of This Binding Site
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| Ligand Name: Guanidine | Ligand Info | |||||
| Structure Description | Crystal structure of human MDM2 in complex with a 12-mer peptide inhibitor | PDB:3EQS | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [43] |
| PDB Sequence |
TLVRPKPLLL
35 KLLKSVGAQK45 DTYTMKEVLF55 YLGQYIMTKR65 LYDEKQQHIV75 YCSNDLLGDL 85 FGVPSFSVKE95 HRKIYTMIYR105 NLVV
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| Ligand Name: cis-[4,5-Bis-(4-bromophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-YL]-[4-(2-hydroxyethyl)piperazin-1-YL]methanone | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN MDM2 WITH AN IMIDAZOLINE INHIBITOR | PDB:1RV1 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [44] |
| PDB Sequence |
ETLVRPKPEL
34 LKLLKSVGAQ44 KDTYTMKEVL54 FYLGQYIMTK64 RLYDEKQQHI74 VYCSNDLLGD 84 LFGVPSFSVK94 EHRKIYTMIY104 RNLVV
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IMZ or .IMZ2 or .IMZ3 or :3IMZ;style chemicals stick;color identity;select .A:26 or .A:28 or .A:50 or .A:54 or .A:57 or .A:58 or .A:61 or .A:62 or .A:67 or .A:72 or .A:73 or .A:75 or .A:86 or .A:91 or .A:93 or .A:96 or .A:99 or .A:100 or .A:103 or .A:104 or .A:107 or .A:109; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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THR26
3.436
VAL28
3.964
MET50
3.375
LEU54
3.234
LEU57
4.072
GLY58
3.596
ILE61
3.637
MET62
3.679
TYR67
4.667
GLN72
2.375
HIS73
3.550
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| Ligand Name: 5-[(6-chloro-7-methylindol-3-ylidene)methyl]-3-[(3,4-difluorophenyl)methyl]-4-hydroxy-1H-imidazol-2-one | Ligand Info | |||||
| Structure Description | Structure of hDM2 with Dimer Inducing Indolyl Hydantoin RO-2443 | PDB:3VBG | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [45] |
| PDB Sequence |
TLVRPKPELL
35 KLLKSVGAQK45 DTYTMKEVLF55 YLGQYIMTKR65 LYDEKQQHIV75 YCSNDLLGDL 85 FGVPSFSVKE95 HRKIYTMIYR105 NLVV
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| Ligand Name: 2-(tert-butylamino)-1-(2-carboxy-6-chloro-1H-indol-3-yl)-1-[(3,4-difluorobenzyl)(formyl)amino]-2-oxoethylium | Ligand Info | |||||
| Structure Description | Exhaustive Fluorine Scanning towards Potent p53-MDM2 Antagonist | PDB:3TU1 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [46] |
| PDB Sequence |
QIPASEQETL
27 VRPKPLLLKL37 LKSVGAQKDT47 YTMKEVLFYL57 GQYIMTKRLY67 DEKQQHIVYC 77 SNDLLGDLFG87 VPSFSVKEHR97 KIYTMIYRNL107 VVV
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | SAR405838: an optimized inhibitor of MDM2-p53 interaction that induces complete and durable tumor regression. Cancer Res. 2014 Oct 15;74(20):5855-65. | ||||
| REF 2 | Dose and Schedule Determine Distinct Molecular Mechanisms Underlying the Efficacy of the p53-MDM2 Inhibitor HDM201. Cancer Res. 2018 Nov 1;78(21):6257-6267. | ||||
| REF 3 | Discovery of a Dihydroisoquinolinone Derivative (NVP-CGM097): A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in p53wt Tumors. J Med Chem. 2015 Aug 27;58(16):6348-58. | ||||
| REF 4 | Ordering of the N-terminus of human MDM2 by small molecule inhibitors. J Am Chem Soc. 2012 Oct 17;134(41):17059-67. | ||||
| REF 5 | Structure-activity studies in a family of beta-hairpin protein epitope mimetic inhibitors of the p53-HDM2 protein-protein interaction. Chembiochem. 2006 Mar;7(3):515-26. | ||||
| REF 6 | Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction. J Med Chem. 2021 Apr 8;64(7):4071-4088. | ||||
| REF 7 | Discovery of MK-4688: an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction. J Med Chem. 2021 Nov 11;64(21):16213-16241. | ||||
| REF 8 | 1,4,5-Trisubstituted Imidazole-Based p53-MDM2/MDMX Antagonists with Aliphatic Linkers for Conjugation with Biological Carriers. J Med Chem. 2017 May 25;60(10):4234-4244. | ||||
| REF 9 | Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors. ACS Med Chem Lett. 2016 Jan 20;7(3):324-9. | ||||
| REF 10 | Novel inhibitors of the MDM2-p53 interaction featuring hydrogen bond acceptors as carboxylic acid isosteres. J Med Chem. 2014 Apr 10;57(7):2963-88. | ||||
| REF 11 | Discovery of AM-7209, a potent and selective 4-amidobenzoic acid inhibitor of the MDM2-p53 interaction. J Med Chem. 2014 Dec 26;57(24):10499-511. | ||||
| REF 12 | Structural Basis for Alpha-Helix Mimicry and Inhibition of Protein-Protein Interactions with Oligourea Foldamers. Angew Chem Int Ed Engl. 2021 Feb 1;60(5):2296-2303. | ||||
| REF 13 | A Unique Mdm2-Binding Mode of the 3-Pyrrolin-2-one- and 2-Furanone-Based Antagonists of the p53-Mdm2 Interaction. ACS Chem Biol. 2016 Dec 16;11(12):3310-3318. | ||||
| REF 14 | Double Strain-Promoted Macrocyclization for the Rapid Selection of Cell-Active Stapled Peptides. Angew Chem Int Ed Engl. 2015 Dec 14;54(51):15410-3. | ||||
| REF 15 | A fluorinated indole-based MDM2 antagonist selectively inhibits the growth of p53(wt) osteosarcoma cells. FEBS J. 2019 Apr;286(7):1360-1374. | ||||
| REF 16 | Water-soluble, stable and azide-reactive strained dialkynes for biocompatible double strain-promoted click chemistry. Org Biomol Chem. 2019 Aug 28;17(34):8014-8018. | ||||
| REF 17 | Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes. ChemMedChem. 2019 Jul 17;14(14):1305-1314. | ||||
| REF 18 | Discovery of a novel class of highly potent inhibitors of the p53-MDM2 interaction by structure-based design starting from a conformational argument. Bioorg Med Chem Lett. 2016 Oct 1;26(19):4837-4841. | ||||
| REF 19 | Selective and potent morpholinone inhibitors of the MDM2-p53 protein-protein interaction. J Med Chem. 2014 Mar 27;57(6):2472-88. | ||||
| REF 20 | Rational design and binding mode duality of MDM2-p53 inhibitors. J Med Chem. 2013 May 23;56(10):4053-70 | ||||
| REF 21 | Discovery of AMG 232, a potent, selective, and orally bioavailable MDM2-p53 inhibitor in clinical development. J Med Chem. 2014 Feb 27;57(4):1454-72. | ||||
| REF 22 | Discovery of Potent and Simplified Piperidinone-Based Inhibitors of the MDM2-p53 Interaction. ACS Med Chem Lett. 2014 Jun 30;5(8):894-9. | ||||
| REF 23 | Optimization beyond AMG 232: discovery and SAR of sulfonamides on a piperidinone scaffold as potent inhibitors of the MDM2-p53 protein-protein interaction. Bioorg Med Chem Lett. 2014 Aug 15;24(16):3782-5. | ||||
| REF 24 | Structure-based design of novel inhibitors of the MDM2-p53 interaction. J Med Chem. 2012 Jun 14;55(11):4936-54. | ||||
| REF 25 | The central valine concept provides an entry in a new class of non peptide inhibitors of the p53-MDM2 interaction. Bioorg Med Chem Lett. 2012 May 15;22(10):3498-502. | ||||
| REF 26 | Discovery of dihydroisoquinolinone derivatives as novel inhibitors of the p53-MDM2 interaction with a distinct binding mode. Bioorg Med Chem Lett. 2015 Sep 1;25(17):3621-5. | ||||
| REF 27 | In vitro and in vivo characterization of a novel, highly potent p53-MDM2 inhibitor. Bioorg Med Chem Lett. 2018 Nov 1;28(20):3404-3408. | ||||
| REF 28 | Discovery and optimization of chromenotriazolopyrimidines as potent inhibitors of the mouse double minute 2-tumor protein 53 protein-protein intera... J Med Chem. 2009 Nov 26;52(22):7044-53. | ||||
| REF 29 | p53 dynamics vary between tissues and are linked with radiation sensitivity | ||||
| REF 30 | Tetra-substituted imidazoles as a new class of inhibitors of the p53-MDM2 interaction. Bioorg Med Chem Lett. 2014 May 1;24(9):2110-4. | ||||
| REF 31 | Discovery and cocrystal structure of benzodiazepinedione HDM2 antagonists that activate p53 in cells. J Med Chem. 2005 Feb 24;48(4):909-12. | ||||
| REF 32 | Structures of low molecular weight inhibitors bound to MDMX and MDM2 reveal new approaches for p53-MDMX/MDM2 antagonist drug discovery. Cell Cycle. 2010 Mar 15;9(6):1104-11. | ||||
| REF 33 | Ugi Multicomponent Reaction Derived p53-Mdm2 Antagonists | ||||
| REF 34 | Discovery of Novel Spiro[3H-indole-3,2'-pyrrolidin]-2(1H)-one Compounds as Chemically Stable and Orally Active Inhibitors of the MDM2-p53 Interaction. J Med Chem. 2016 Nov 23;59(22):10147-10162. | ||||
| REF 35 | Targeted Synthesis of Complex Spiro[3H-indole-3,2'-pyrrolidin]-2(1H)-ones by Intramolecular Cyclization of Azomethine Ylides: Highly Potent MDM2-p53 Inhibitors. ChemMedChem. 2019 Jan 8;14(1):88-93. | ||||
| REF 36 | Transient protein states in designing inhibitors of the MDM2-p53 interaction. Structure. 2013 Dec 3;21(12):2143-51. | ||||
| REF 37 | NMR Molecular Replacement, NMR2 | ||||
| REF 38 | Elucidation of a nutlin-derivative-HDM2 complex structure at the interaction site by NMR molecular replacement: A straightforward derivation. doi:10.1016/j.jmro.2022.100032. | ||||
| REF 39 | Diarylethene moiety as an enthalpy-entropy switch: photoisomerizable stapled peptides for modulating p53/MDM2 interaction. Org Biomol Chem. 2020 Jul 22;18(28):5359-5369. | ||||
| REF 40 | Synthesis and evaluation of novel orally active p53-MDM2 interaction inhibitors. Bioorg Med Chem. 2013 Jul 15;21(14):4319-31. | ||||
| REF 41 | Lead optimization of novel p53-MDM2 interaction inhibitors possessing dihydroimidazothiazole scaffold. Bioorg Med Chem Lett. 2013 Feb 1;23(3):728-32. | ||||
| REF 42 | Multicomponent Peptide Stapling as a Diversity-Driven Tool for the Development of Inhibitors of Protein-Protein Interactions. Angew Chem Int Ed Engl. 2020 Mar 23;59(13):5235-5241. | ||||
| REF 43 | Structural basis for high-affinity peptide inhibition of p53 interactions with MDM2 and MDMX. Proc Natl Acad Sci U S A. 2009 Mar 24;106(12):4665-70. | ||||
| REF 44 | In vivo activation of the p53 pathway by small-molecule antagonists of MDM2. Science. 2004 Feb 6;303(5659):844-8. | ||||
| REF 45 | Activation of the p53 pathway by small-molecule-induced MDM2 and MDMX dimerization. Proc Natl Acad Sci U S A. 2012 Jul 17;109(29):11788-93. | ||||
| REF 46 | Exhaustive fluorine scanning toward potent p53-Mdm2 antagonists. ChemMedChem. 2012 Jan 2;7(1):49-52. | ||||
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