Target Binding Site Detail
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 |
Ligand General Information | Top | ||||
---|---|---|---|---|---|
Ligand Name | nutlin-3A | Ligand Info | |||
Canonical SMILES | CC(C)OC1=C(C=CC(=C1)OC)C2=NC(C(N2C(=O)N3CCNC(=O)C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl | ||||
InChI | 1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1 | ||||
InChIKey | BDUHCSBCVGXTJM-WUFINQPMSA-N | ||||
PubChem Compound ID | 11433190 |
Drug Binding Sites of Target | Top | |||||
---|---|---|---|---|---|---|
PDB ID: 5Z02 Crystal structure of HIS6-tagged Mdm2 with nutlin-3a | ||||||
Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [1] |
PDB Sequence |
QETLVRPKPL
12 LLKLLKSVGA22 QKDTYTMKEV32 LFYLGQYIMT42 KRLYDEKQQH52 IVYCSNDLLG 62 DLFGVPSFSV72 KEHRKIYTMI82 YRNLVVVN
|
|||||
|
||||||
PDB ID: 4HG7 Crystal Structure of an MDM2/Nutlin-3a complex | ||||||
Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [2] |
PDB Sequence |
QIPASEQETL
27 VRPKPLLLKL37 LKSVGAQKDT47 YTMKEVLFYL57 GQYIMTKRLY67 DAAQQHIVYC 77 SNDLLGDLFG87 VPSFSVKEHR97 KIYTMIYRNL107 V
|
|||||
|
||||||
PDB ID: 5C5A Crystal Structure of HDM2 in complex with Nutlin-3a | ||||||
Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [3] |
PDB Sequence |
PASEQETLVR
29 PKPLLLKLLK39 SVGAQKDTYT49 MKEVLFYLGQ59 YIMTKRLYDE69 KQQHIVYCSN 79 DLLGDLFGVP89 SFSVKEHRKI99 YTMIYRNLVV109 VN
|
|||||
|
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
|
|||||
PDB ID: 5ZXF The 1.25A Crystal structure of His6-tagged Mdm2 in complex with nutlin-3a | ||||||
Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | No | [4] |
PDB Sequence |
QETLVRPKPL
12 LLKLLKSVGA22 QKDTYTMKEV32 LFYLGQYIMT42 KRLYDEKQQH52 IVYCSNDLLG 62 DLFGVPSFSV72 KEHRKIYTMI82 YRNLVVV
|
|||||
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:33 or .A:34 or .A:36 or .A:37 or .A:38 or .A:40 or .A:41 or .A:46 or .A:51 or .A:52 or .A:54 or .A:65 or .A:70 or .A:72 or .A:75 or .A:78 or .A:79; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
References | Top | ||||
---|---|---|---|---|---|
REF 1 | Crystal structure of HIS6-tagged Mdm2 with nutlin-3a | ||||
REF 2 | The structure of an MDM2-Nutlin-3a complex solved by the use of a validated MDM2 surface-entropy reduction mutant. Acta Crystallogr D Biol Crystallogr. 2013 Aug;69(Pt 8):1358-66. | ||||
REF 3 | NMR Molecular Replacement, NMR2 | ||||
REF 4 | The 1.25A Crystal structure of His6-tagged Mdm2 in complex with nutlin-3a |
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.