Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T71081 | Target Info | |||
| Target Name | GTPase HRas (HRAS) | ||||
| Synonyms | p21ras; cHras; c-H-ras; Transforming protein p21; HaRas; Ha-Ras; H-Ras-1; GTPase HRas, Nterminally processed | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | HRAS | ||||
| Biochemical Class | Small GTPase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: 5'-Guanosine-Diphosphate-Monothiophosphate | Ligand Info | |||||
| Structure Description | Monobody 12VC3 Bound to HRAS(WT) | PDB:7L0F | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [1] |
| PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHQYREQI100 KRVKDSDDVP 110 MVLVGNKCDL120 AARTVESRQA130 QDLARSYGIP140 YIETSAKTRQ150 GVEDAFYTLV 160 REIRQH
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GLY10
4.900
ALA11
4.093
GLY12
3.853
GLY13
2.995
VAL14
3.215
GLY15
2.997
LYS16
2.511
SER17
2.883
ALA18
2.764
LEU19
4.934
PHE28
3.264
VAL29
2.686
ASP30
2.805
GLU31
3.698
TYR32
3.128
ASP33
4.363
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Guanosine-5'-Diphosphate | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE ANALYSIS OF A FLUORESCENT FORM OF H-RAS P21 IN COMPLEX WITH GDP | PDB:2CE2 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | Yes | [2] |
| PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 ECDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHQYREQI100 KRVKDSDDVP 110 MVLVGNKSDL120 AARTVESRQA130 QDLARSYGIP140 YIETSAKTRQ150 GVEDAFYTLV 160 REIRQH
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ALA11
3.969
GLY12
4.025
GLY13
2.932
VAL14
3.431
GLY15
3.003
LYS16
2.720
SER17
3.003
ALA18
2.841
PHE28
3.042
VAL29
3.244
ASP30
2.910
GLU31
3.839
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Guanosine-5'-Triphosphate | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE ANALYSIS OF A FLUORESCENT FORM OF H-RAS P21 IN COMPLEX WITH GTP | PDB:2CL7 | ||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | Yes | [2] |
| PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 ECDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHQYREQI100 KRVKDSDDVP 110 MVLVGNKSDL120 AARTVESRQA130 QDLARSYGIP140 YIETSAKTRQ150 GVEDAFYTLV 160 REIRQH
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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 .GTP or .GTP2 or .GTP3 or :3GTP;style chemicals stick;color identity;select .X:10 or .X:11 or .X:12 or .X:13 or .X:14 or .X:15 or .X:16 or .X:17 or .X:18 or .X:28 or .X:29 or .X:30 or .X:31 or .X:33 or .X:34 or .X:35 or .X:57 or .X:58 or .X:59 or .X:60 or .X:116 or .X:117 or .X:118 or .X:119 or .X:120 or .X:144 or .X:145 or .X:146 or .X:147; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY10
4.921
ALA11
3.730
GLY12
3.180
GLY13
2.717
VAL14
3.159
GLY15
3.056
LYS16
2.487
SER17
3.309
ALA18
3.146
PHE28
3.211
VAL29
2.983
ASP30
3.087
GLU31
4.860
ASP33
4.418
PRO34
4.553
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Cysteine Sulfenic Acid | Ligand Info | |||||
| Structure Description | Crystal Structure of the GTP-bound form of RasQ61G | PDB:1ZW6 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [3] |
| PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 LLDILDTAGG 61 EEYSAMRDQY71 MRTGEGFLCV81 FAINNTKSFE91 DIHQYREQIK101 RVKDSDDVPM 111 VLVGNKCDLA121 ARTVESRQAQ131 DLARSYGIPY141 IETSAKTRQG151 VEDAFYTLVR 161 EIRQH
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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 .CSO or .CSO2 or .CSO3 or :3CSO;style chemicals stick;color identity;select .A:1 or .A:2 or .A:4 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:49 or .A:50 or .A:52 or .A:53 or .A:160 or .A:164; color #f3c393; 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: Phosphomethylphosphonic Acid Guanylate Ester | Ligand Info | |||||
| Structure Description | STRUKTUR UND GUANOSINTRIPHOSPHAT-HYDROLYSEMECHANISMUS DES C-TERMINAL VERKUERZTEN MENSCHLICHEN KREBSPROTEINS P21-H-RAS | PDB:121P | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [4] |
| PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHQYREQI100 KRVKDSDDVP 110 MVLVGNKCDL120 AARTVESRQA130 QDLARSYGIP140 YIETSAKTRQ150 GVEDAFYTLV 160 REIRQH
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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 .GCP or .GCP2 or .GCP3 or :3GCP;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:28 or .A:29 or .A:30 or .A:31 or .A:33 or .A:34 or .A:35 or .A:57 or .A:58 or .A:59 or .A:60 or .A:61 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:144 or .A:145 or .A:146 or .A:147; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA11
3.943
GLY12
3.542
GLY13
3.421
VAL14
3.139
GLY15
2.971
LYS16
2.725
SER17
2.915
ALA18
2.772
PHE28
3.232
VAL29
2.579
ASP30
3.371
GLU31
4.125
ASP33
4.417
PRO34
3.489
THR35
3.103
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Dimethylformamide | Ligand Info | |||||
| Structure Description | H-Ras soaked in 55% dimethylformamide: 1 of 10 in MSCS set | PDB:3RS5 | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | No | [5] |
| PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHQYREQI100 KRVKDSDDVP 110 MVLVGNKCDL120 AARTVESRQA130 QDLARSYGIP140 YIETSAKTRQ150 GVEDAFYTLV 160 REIRQH
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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 .DMF or .DMF2 or .DMF3 or :3DMF;style chemicals stick;color identity;select .A:21 or .A:25 or .A:27 or .A:29 or .A:40 or .A:68 or .A:92 or .A:94 or .A:95 or .A:96 or .A:99 or .A:108 or .A:133 or .A:136 or .A:137 or .A:138 or .A:162 or .A:165 or .A:166; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Cysteine Sulfenic Acid | Ligand Info | |||||
| Structure Description | Crystal Structure of the GDP-bound form of the RasG60A mutant | PDB:1XJ0 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [6] |
| PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAA 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHQYREQI100 KRVKDSDDVP 110 MVLVGNKDLA121 ARTVESRQAQ131 DLARSYGIPY141 IETSAKTRQG151 VEDAFYTLVR 161 EIRQH
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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 .CSX or .CSX2 or .CSX3 or :3CSX;style chemicals stick;color identity;select .A:84 or .A:115 or .A:116 or .A:117 or .A:119 or .A:120 or .A:143 or .A:144 or .A:145 or .A:150; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Trifluoroethanol | Ligand Info | |||||
| Structure Description | H-Ras soaked in 50% 2,2,2-trifluoroethanol: one of 10 in MSCS set | PDB:3RS2 | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [5] |
| PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHQYREQI100 KRVKDSDDVP 110 MVLVGNKCDL120 AARTVESRQA130 QDLARSYGIP140 YIETSAKTRQ150 GVEDAFYTLV 160 REIRQH
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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 .ETF or .ETF2 or .ETF3 or :3ETF;style chemicals stick;color identity;select .A:68 or .A:91 or .A:92 or .A:94 or .A:95 or .A:96 or .A:99 or .A:133 or .A:136 or .A:137; color #f3c393; 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: N-Ethylsuccinimide | Ligand Info | |||||
| Structure Description | The crystal structure of H-Ras and SOS in complex with ligands | PDB:4US0 | ||||
| Method | X-ray diffraction | Resolution | 2.17 Å | Mutation | No | [7] |
| PDB Sequence |
HMTEYKLVVV
9 GAGGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHQYREQ99 IKRVKDSDDV 109 PMVLVGNKCD119 LAARTVESRQ129 AQDLARSYGI139 PYIETSAKTR149 QGVEDAFYTL 159 VREIRQH
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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 .NEN or .NEN2 or .NEN3 or :3NEN;style chemicals stick;color identity;select .R:13 or .R:14 or .R:15 or .R:83 or .R:85 or .R:118 or .R:119; 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-[(4-Aminophenyl)sulfonyl]piperidin-2-One | Ligand Info | |||||
| Structure Description | The crystal structure of H-Ras and SOS in complex with ligands | PDB:4URZ | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | No | [7] |
| PDB Sequence |
HMTEYKLVVV
9 GAGGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHQYREQ99 IKRVKDSDDV 109 PMVLVGNKCD119 LAARTVESRQ129 AQDLARSYGI139 PYIETSAKTR149 QGVEDAFYTL 159 VREIRQH
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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 .VJP or .VJP2 or .VJP3 or :3VJP;style chemicals stick;color identity;select .R:5 or .R:6 or .R:7 or .R:54 or .R:55 or .R:56 or .R:70 or .R:71 or .R:74 or .R:75; 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-[(4-Aminophenyl)sulfonyl]cyclopropanecarboxamide | Ligand Info | |||||
| Structure Description | The crystal structure of H-Ras and SOS in complex with ligands | PDB:4URY | ||||
| Method | X-ray diffraction | Resolution | 2.47 Å | Mutation | No | [7] |
| PDB Sequence |
HMTEYKLVVV
9 GAGGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHQYREQ99 IKRVKDSDDV 109 PMVLVGNKCD119 LAARTVESRQ129 AQDLARSYGI139 PYIETSAKTR149 QGVEDAFYTL 159 VREIRQH
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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 .RV1 or .RV12 or .RV13 or :3RV1;style chemicals stick;color identity;select .R:5 or .R:6 or .R:7 or .R:54 or .R:55 or .R:56 or .R:58 or .R:70 or .R:71 or .R:74 or .R:75; 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-[(3r)-1-Ethyl-2,5-Dioxopyrrolidin-3-Yl]benzamide | Ligand Info | |||||
| Structure Description | The crystal structure of H-Ras and SOS in complex with ligands | PDB:4US2 | ||||
| Method | X-ray diffraction | Resolution | 2.48 Å | Mutation | No | [7] |
| PDB Sequence |
HMTEYKLVVV
9 GAGGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHQYREQ99 IKRVKDSDDV 109 PMVLVGNKCD119 LAARTVESRQ129 AQDLARSYGI139 PYIETSAKTR149 QGVEDAFYTL 159 VREIRQH
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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 .L7S or .L7S2 or .L7S3 or :3L7S;style chemicals stick;color identity;select .R:13 or .R:14 or .R:15 or .R:83 or .R:84 or .R:85 or .R:86 or .R:118 or .R:119 or .R:121 or .R:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3s)-3-[3-(Aminomethyl)phenyl]-1-Ethylpyrrolidine-2,5-Dione | Ligand Info | |||||
| Structure Description | The crystal structure of H-Ras and SOS in complex with ligands | PDB:4US1 | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [7] |
| PDB Sequence |
HMTEYKLVVV
9 GAGGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHQYREQ99 IKRVKDSDDV 109 PMVLVGNKCD119 LAARTVESRQ129 AQDLARSYGI139 PYIETSAKTR149 QGVEDAFYTL 159 VREIRQH
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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 .L71 or .L712 or .L713 or :3L71;style chemicals stick;color identity;select .R:13 or .R:14 or .R:15 or .R:83 or .R:85 or .R:86 or .R:118 or .R:119; 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-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide | Ligand Info | |||||
| Structure Description | Solution structure of H-RasT35S mutant protein in complex with Kobe2601 | PDB:2LWI | ||||
| Method | Solution NMR | Resolution | N.A. | Mutation | Yes | [8] |
| PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 EYDPSIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHQYREQI100 KRVKDSDDVP 110 MVLVGNKCDL120 AARTVESRQA130 QDLARSYGIP140 YIETSAKTRQ150 GVEDAFYTLV 160 REIRQH
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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 .KOB or .KOB2 or .KOB3 or :3KOB;style chemicals stick;color identity;select .A:5 or .A:37 or .A:56 or .A:66 or .A:67 or .A:70 or .A:71 or .A:74; 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-(4-Methoxyphenyl)-N-(3-Sulfanylpropyl)-5-(Trifluoromethyl)-1h-Pyrazole-4-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Small Molecule Disulfide 2C07 Bound to H-Ras M72C GDP | PDB:5VBE | ||||
| Method | X-ray diffraction | Resolution | 1.57 Å | Mutation | Yes | [9] |
| PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QSAMRDQYCR73 TGEGFLCVFA83 INNTKSFEDI93 HQYREQIKRV103 KDSDDVPMVL 113 VGNKCDLAAR123 TVESRQAQDL133 ARSYGIPYIE143 TSAKTRQGVE153 DAFYTLVREI 163 RQH
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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 .92V or .92V2 or .92V3 or :392V;style chemicals stick;color identity;select .A:7 or .A:9 or .A:11 or .A:58 or .A:60 or .A:61 or .A:68 or .A:69 or .A:72 or .A:78 or .A:88 or .A:92 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: Phosphoaminophosphonic acid-guanylate ester | Ligand Info | |||||
| Structure Description | H-Ras mutant L120A bound to GMP-PNP at 100K | PDB:5WDQ | ||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | Yes | [10] |
| PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHQYREQI100 KRVKDSDDVP 110 MVLVGNKCDA120 AARTVESRQA130 QDLARSYGIP140 YIETSAKTRQ150 GVEDAFYTLV 160 REIRQH
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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 .GNP or .GNP2 or .GNP3 or :3GNP;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:19 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:57 or .A:58 or .A:59 or .A:60 or .A:61 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:144 or .A:145 or .A:146 or .A:147; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY10
4.738
ALA11
3.810
GLY12
2.544
GLY13
1.947
VAL14
2.852
GLY15
2.218
LYS16
1.795
SER17
2.064
ALA18
1.966
LEU19
4.458
PHE28
2.817
VAL29
1.958
ASP30
2.261
GLU31
2.586
TYR32
1.690
ASP33
3.948
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-1H-benzimidazole | Ligand Info | |||||
| Structure Description | Ras:SOS:Ras in complex with a small molecule activator | PDB:6D56 | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | No | [11] |
| PDB Sequence |
GMTEYKLVVV
9 GAGGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHQYREQ99 IKRVKDSDDV 109 PMVLVGNKCD119 LAARTVESRQ129 AQDLARSYGI139 PYIETSAKTR149 QGVEDAFYTL 159 VREIRQH
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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 .FVM or .FVM2 or .FVM3 or :3FVM;style chemicals stick;color identity;select .C:70; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: SOS1 activator 1 | Ligand Info | |||||
| Structure Description | Ras:SOS:Ras in complex with a small molecule activator | PDB:6D55 | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | No | [11] |
| PDB Sequence |
GMTEYKLVVV
9 GAGGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHQYREQ99 IKRVKDSDDV 109 PMVLVGNKCD119 LAARTVESRQ129 AQDLARSYGI139 PYIETSAKTR149 QGVEDAFYTL 159 VREIRQH
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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 .FWA or .FWA2 or .FWA3 or :3FWA;style chemicals stick;color identity;select .C:70; 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-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HRAS-G12D IN COMPLEX WITH GCP AND COMPOUND 18 | PDB:6ZJ0 | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [12] |
| PDB Sequence |
MTEYKLVVVG
10 ADGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QAMRDQYMRT74 GEGFLCVFAI84 NNTKSFEDIH94 QYREQIKRVK104 DSDDVPMVLV 114 GNKCDLAART124 VESRQAQDLA134 RSYGIPYIET144 SAKTRQGVED154 AFYTLVREIR 164 QH
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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 .EZZ or .EZZ2 or .EZZ3 or :3EZZ;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:37 or .A:39 or .A:41 or .A:54 or .A:55 or .A:56 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:76; 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: 3-(Benzenesulfonyl)benzenesulfonamide | Ligand Info | |||||
| Structure Description | Expanding the Chemical Landscape of SOS1 Activators Using Fragment Based Methods | PDB:6V9O | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [13] |
| PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 LLDILDTAGQ 61 EEASAMRDQY71 MRTGEGFLCV81 FAINNTKSFE91 DIHQYREQIK101 RVKDSDDVPM 111 VLVGNKCDLA121 ARTVESRQAQ131 DLARSYGIPY141 IETSAKTRQG151 VEDAFYTLVR 161 EIRQH
|
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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 .QTA or .QTA2 or .QTA3 or :3QTA;style chemicals stick;color identity;select .A:24 or .A:38 or .A:39 or .A:40 or .A:41; 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-oxidanyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]naphthalene-2-carboxamide | Ligand Info | |||||
| Structure Description | Solution structure of H-RasT35S mutant protein in complex with KBFM123 | PDB:5ZC6 | ||||
| Method | Solution NMR | Resolution | N.A. | Mutation | Yes | [14] |
| PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 EYDPSIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHQYREQI100 KRVKDSDDVP 110 MVLVGNKCDL120 AARTVESRQA130 QDLARSYGIP140 YIETSAKTRQ150 GVEDAFYTLV 160 REIRQH
|
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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 .KBF or .KBF2 or .KBF3 or :3KBF;style chemicals stick;color identity;select .A:5 or .A:7 or .A:37 or .A:38 or .A:39 or .A:56 or .A:67 or .A:70 or .A:71 or .A:72 or .A:74; 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,N'-Dimethyl-N-(acetyl)-N'-(7-nitrobenz-2-oxa-1,3-diazol-4-YL)ethylenediamine | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE ANALYSIS OF A FLUORESCENT FORM OF H-RAS P21 IN COMPLEX WITH GDP | PDB:2CE2 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | Yes | [2] |
| PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 ECDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHQYREQI100 KRVKDSDDVP 110 MVLVGNKSDL120 AARTVESRQA130 QDLARSYGIP140 YIETSAKTRQ150 GVEDAFYTLV 160 REIRQH
|
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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 .XY2 or .XY22 or .XY23 or :3XY2;style chemicals stick;color identity;select .X:17 or .X:20 or .X:21 or .X:24 or .X:25 or .X:31 or .X:32 or .X:33 or .X:36 or .X:40 or .X:41; color #f3c393; 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: Guanosine 5'-triphosphate P3-[1-(2-nitrophenyl)ethyl ester] | Ligand Info | |||||
| Structure Description | Crystal structure analysis of a fluorescent form of H-Ras p21 in complex with R-caged GTP | PDB:2EVW | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | Yes | [2] |
| PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 ECDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHQYREQI100 KRVKDSDDVP 110 MVLVGNKSDL120 AARTVESRQA130 QDLARSYGIP140 YIETSAKTRQ150 GVEDAFYTLV 160 REIRQH
|
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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 .CAG or .CAG2 or .CAG3 or :3CAG;style chemicals stick;color identity;select .X:11 or .X:12 or .X:13 or .X:14 or .X:15 or .X:16 or .X:17 or .X:18 or .X:19 or .X:28 or .X:29 or .X:30 or .X:31 or .X:32 or .X:33 or .X:34 or .X:35 or .X:57 or .X:58 or .X:59 or .X:60 or .X:116 or .X:117 or .X:118 or .X:119 or .X:120 or .X:144 or .X:145 or .X:146 or .X:147; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA11
3.792
GLY12
2.753
GLY13
2.925
VAL14
3.291
GLY15
3.060
LYS16
2.572
SER17
2.976
ALA18
2.708
LEU19
4.694
PHE28
3.459
VAL29
2.954
ASP30
3.676
GLU31
3.486
CYS32
3.819
ASP33
4.553
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Dithioerythritol | Ligand Info | |||||
| Structure Description | H-Ras PEG 400/Ca(OAc)2, ordered off | PDB:4DLR | ||||
| Method | X-ray diffraction | Resolution | 1.32 Å | Mutation | No | [15] |
| PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDE70 YMRTGEGFLC80 VFAINNTKSF90 EDIHQYREQI100 KRVKDSDDVP 110 MVLVGNKCDL120 AARTVESRQA130 QDLARSYGIP140 YIETSAKTRQ150 GVEDAFYTLV 160 REIRQH
|
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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 .DTU or .DTU2 or .DTU3 or :3DTU;style chemicals stick;color identity;select .A:68 or .A:88 or .A:92 or .A:95 or .A:96 or .A:99 or .A:102; color #f3c393; 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: Cyclopentanol | Ligand Info | |||||
| Structure Description | H-Ras soaked in neat cyclopentanol: one of 10 in MSCS set | PDB:3RS0 | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [5] |
| PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHQYREQI100 KRVKDSDDVP 110 MVLVGNKCDL120 AARTVESRQA130 QDLARSYGIP140 YIETSAKTRQ150 GVEDAFYTLV 160 REIRQH
|
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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 .YEG or .YEG2 or .YEG3 or :3YEG;style chemicals stick;color identity;select .A:30 or .A:31 or .A:32 or .A:37 or .A:38 or .A:39 or .A:56 or .A:71; 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-HEXANE | Ligand Info | |||||
| Structure Description | H-Ras soaked in neat hexane: 1 of 10 in MSCS set | PDB:3RS3 | ||||
| Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | No | [5] |
| PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHQYREQI100 KRVKDSDDVP 110 MVLVGNKCDL120 AARTVESRQA130 QDLARSYGIP140 YIETSAKTRQ150 GVEDAFYTLV 160 REIRQH
|
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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 .HEX or .HEX2 or .HEX3 or :3HEX;style chemicals stick;color identity;select .A:68 or .A:91 or .A:92 or .A:94 or .A:95 or .A:96 or .A:99 or .A:102 or .A:133 or .A:136 or .A:137; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3s,3ar,6as)-Hexahydrofuro[2,3-B]furan-3-Ol | Ligand Info | |||||
| Structure Description | H-Ras soaked in 20% S,R,S-bisfuranol: 1 of 10 in MSCS set | PDB:3RSO | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [5] |
| PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHQYREQI100 KRVKDSDDVP 110 MVLVGNKCDL120 AARTVESRQA130 QDLARSYGIP140 YIETSAKTRQ150 GVEDAFYTLV 160 REIRQH
|
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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 .RSG or .RSG2 or .RSG3 or :3RSG;style chemicals stick;color identity;select .A:12 or .A:13 or .A:28 or .A:30 or .A:32 or .A:117 or .A:147; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3r,3as,6ar)-Hexahydrofuro[2,3-B]furan-3-Ol | Ligand Info | |||||
| Structure Description | H-Ras soaked in 90% R,S,R-bisfuranol: one of 10 in MSCS set | PDB:3RSL | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [5] |
| PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QMRTGEGFLC80 VFAINNTKSF90 EDIHQYREQI100 KRVKDSDDVP110 MVLVGNKCDL 120 AARTVESRQA130 QDLARSYGIP140 YIETSAKTRQ150 GVEDAFYTLV160 REIRQH |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RSF or .RSF2 or .RSF3 or :3RSF;style chemicals stick;color identity;select .A:9 or .A:11 or .A:12 or .A:13 or .A:14 or .A:17 or .A:21 or .A:23 or .A:24 or .A:25 or .A:26 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:38 or .A:40 or .A:41 or .A:42 or .A:44 or .A:58 or .A:59 or .A:60 or .A:61 or .A:72 or .A:86 or .A:88 or .A:89 or .A:92 or .A:95 or .A:96 or .A:98 or .A:99 or .A:102 or .A:117 or .A:118 or .A:119 or .A:120 or .A:143 or .A:147 or .A:149 or .A:150 or .A:151 or .A:153 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
4.962
ALA11
3.121
GLY12
2.731
GLY13
3.235
VAL14
4.325
SER17
4.284
ILE21
3.985
LEU23
3.208
ILE24
3.040
GLN25
2.878
ASN26
3.920
PHE28
3.666
VAL29
3.713
ASP30
2.782
GLU31
3.931
TYR32
3.159
ASP33
2.978
PRO34
2.732
THR35
4.516
ILE36
4.066
GLU37
3.318
ASP38
3.897
TYR40
3.371
ARG41
2.735
LYS42
2.822
VAL44
3.641
THR58
3.905
ALA59
2.809
GLY60
4.953
GLN61
4.986
MET72
3.920
ASN86
2.928
LYS88
3.004
SER89
3.583
ASP92
4.056
GLN95
3.281
TYR96
3.341
GLU98
4.117
GLN99
3.548
ARG102
4.110
LYS117
3.966
CYS118
4.277
ASP119
4.917
LEU120
4.554
GLU143
3.347
LYS147
2.928
ARG149
3.135
GLN150
3.305
GLY151
3.347
GLU153
3.949
ASP154
4.372
TYR157
3.172
|
|||||
| Ligand Name: Dabp-gppnhp | Ligand Info | |||||
| Structure Description | H-RAS COMPLEXED WITH DIAMINOBENZOPHENONE-BETA,GAMMA-IMIDO-GTP | PDB:1CLU | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [16] |
| PDB Sequence |
MTEYKLVVVG
10 APGVGKSALT20 IQLIQNHFVD30 EDSYRKQVVI46 DGETCLLDIL56 DTAGQEEYSA 66 MRDQYMRTGE76 GFLCVFAINN86 TKSFEDIHQY96 REQIKRVKDS106 DDVPMVLVGN 116 KCDLAARTVE126 SRQAQDLARS136 YGIPYIETSA146 KTRQGVEDAF156 YTLVREIRQH 166
|
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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 .DBG or .DBG2 or .DBG3 or :3DBG;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:28 or .A:29 or .A:30 or .A:31 or .A:57 or .A:58 or .A:59 or .A:60 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:144 or .A:145 or .A:146 or .A:147; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA11
3.903
PRO12
3.212
GLY13
3.067
VAL14
3.160
GLY15
3.037
LYS16
2.774
SER17
3.027
ALA18
2.812
PHE28
3.241
VAL29
2.677
ASP30
3.294
GLU31
4.105
ASP57
4.701
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Deuterium Oxide | Ligand Info | |||||
| Structure Description | Neutron crystal structure of Ras bound to the GTP analogue GppNHp | PDB:4RSG | ||||
| Method | Neutron diffraction | Resolution | 1.91 Å | Mutation | No | [17] |
| PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QAMRDQYMRT74 GEGFLCVFAI84 NNTKSFEDIH94 QYREQIKRVK104 DSDDVPMVLV 114 GNKCDLAART124 VESRQAQDLA134 RSYGIPYIET144 SAKTRQGVED154 AFYTLVREIR 164 QH
|
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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 .DOD or .DOD2 or .DOD3 or :3DOD;style chemicals stick;color identity;select .A:1 or .A:2 or .A:3 or .A:4 or .A:5 or .A:8 or .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:27 or .A:28 or .A:29 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:38 or .A:39 or .A:40 or .A:41 or .A:42 or .A:43 or .A:44 or .A:46 or .A:47 or .A:48 or .A:49 or .A:50 or .A:51 or .A:52 or .A:54 or .A:56 or .A:57 or .A:58 or .A:59 or .A:60 or .A:61 or .A:68 or .A:71 or .A:76 or .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:93 or .A:94 or .A:96 or .A:97 or .A:98 or .A:101 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:124 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:137 or .A:138 or .A:139 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:153 or .A:154 or .A:157 or .A:158 or .A:159 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:166; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET1
2.829
THR2
2.488
GLU3
1.756
TYR4
3.276
LYS5
3.482
VAL8
3.860
VAL9
2.295
GLY10
1.784
ALA11
1.836
GLY12
2.102
GLY13
2.926
VAL14
2.815
LYS16
2.218
SER17
2.563
ALA18
1.654
LEU19
3.711
THR20
4.310
ILE21
2.726
GLN22
2.648
LEU23
2.850
ILE24
2.747
GLN25
4.127
ASN26
2.966
HIS27
2.204
PHE28
1.917
VAL29
2.104
GLU31
1.899
TYR32
2.909
ASP33
1.610
PRO34
2.893
THR35
1.957
ILE36
2.032
GLU37
2.363
ASP38
2.086
SER39
3.722
TYR40
1.503
ARG41
1.997
LYS42
2.147
GLN43
2.630
VAL44
3.529
ILE46
2.891
ASP47
2.224
GLY48
4.026
GLU49
2.202
THR50
1.677
CYS51
3.477
LEU52
4.737
ASP54
2.305
LEU56
2.745
ASP57
1.634
THR58
1.631
ALA59
1.742
GLY60
1.936
GLN61
2.976
ARG68
2.140
TYR71
3.123
GLU76
1.753
VAL81
2.005
PHE82
2.561
ALA83
2.319
ILE84
3.263
ASN85
1.611
ASN86
2.003
THR87
2.401
LYS88
1.816
SER89
1.865
PHE90
3.460
GLU91
3.923
ASP92
3.124
ILE93
2.813
HIS94
2.791
TYR96
2.930
ARG97
1.724
GLU98
3.609
LYS101
1.826
ASP105
4.387
SER106
2.448
ASP107
2.173
ASP108
1.898
VAL109
1.709
PRO110
2.346
MET111
1.709
VAL112
4.353
LYS117
1.808
CYS118
1.776
ASP119
1.458
LEU120
1.924
ALA121
2.904
ALA122
4.010
ARG123
2.101
THR124
3.006
VAL125
2.901
GLU126
2.289
SER127
2.123
ARG128
4.325
GLN129
3.014
ALA130
4.899
GLN131
2.083
ASP132
4.293
LEU133
2.779
ALA134
4.172
TYR137
2.767
GLY138
2.164
ILE139
2.624
PRO140
2.393
TYR141
1.509
ILE142
2.598
GLU143
1.577
THR144
3.575
ALA146
3.339
LYS147
1.734
THR148
2.086
ARG149
3.587
GLN150
2.169
GLY151
2.699
GLU153
3.298
ASP154
3.252
TYR157
2.609
THR158
2.202
LEU159
4.986
ARG161
2.103
GLU162
2.314
ILE163
3.330
ARG164
2.217
GLN165
3.780
HIS166
2.246
|
|||||
| Ligand Name: 1,4,7,10-Tetraazacyclododecane | Ligand Info | |||||
| Structure Description | Complex of Ras with cyclen | PDB:3L8Y | ||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [18] |
| PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHQYREQI100 KRVKDSDDVP 110 MVLVGNKCDL120 AARTVESRQA130 QDLARSYGIP140 YIETSAKTRQ150 GVEDAFYTLV 160 REIRQH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YCN or .YCN2 or .YCN3 or :3YCN;style chemicals stick;color identity;select .A:104 or .A:106 or .A:108 or .A:109 or .A:110 or .A:166; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Aluminum fluoride | Ligand Info | |||||
| Structure Description | RAS-RASGAP COMPLEX | PDB:1WQ1 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [19] |
| PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHQYREQI100 KRVKDSDDVP 110 MVLVGNKCDL120 AARTVESRQA130 QDLARSYGIP140 YIETSAKTRQ150 GVEDAFYTLV 160 REIRQH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AF3 or .AF32 or .AF33 or :3AF3;style chemicals stick;color identity;select .R:10 or .R:11 or .R:12 or .R:13 or .R:16 or .R:17 or .R:33 or .R:34 or .R:35 or .R:58 or .R:59 or .R:60 or .R:61; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: Phosphoaminophosphonic acid 3'-O-(N-methylanthraniloyl-2'-deoxyguanylate ester | Ligand Info | |||||
| Structure Description | X-RAY CRYSTAL STRUCTURE ANALYSIS OF THE CATALYTIC DOMAIN OF THE ONCOGENE PRODUCT P21H-RAS COMPLEXED WITH CAGED GTP AND MANT DGPPNHP | PDB:1GNP | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [20] |
| PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHQYREQI100 KRVKDSDDVP 110 MVLVGNKCDL120 AARTVESRQA130 QDLARSYGIP140 YIETSAKTRQ150 GVEDAFYTLV 160 REIRQH
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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 .AGN or .AGN2 or .AGN3 or :3AGN;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:57 or .A:58 or .A:59 or .A:60 or .A:61 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:144 or .A:145 or .A:146 or .A:147; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY10
4.823
ALA11
4.203
GLY12
3.388
GLY13
2.931
VAL14
3.443
GLY15
3.049
LYS16
2.662
SER17
2.486
ALA18
2.782
PHE28
3.401
VAL29
3.972
ASP30
3.613
GLU31
2.665
TYR32
2.839
ASP33
3.880
PRO34
3.756
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Selective and noncovalent targeting of RAS mutants for inhibition and degradation. Nat Commun. 2021 May 11;12(1):2656. | ||||
| REF 2 | A newly designed microspectrofluorometer for kinetic studies on protein crystals in combination with x-ray diffraction. Biophys J. 2006 Aug 1;91(3):981-92. | ||||
| REF 3 | Structure of a transient intermediate for GTP hydrolysis by ras. Structure. 2006 Mar;14(3):427-36. | ||||
| REF 4 | Struktur Und Guanosintriphosphat-Hydrolysemechanismus Des C-Terminal Verkuerzten Menschlichen Krebsproteins P21-H-Ras | ||||
| REF 5 | Analysis of binding site hot spots on the surface of Ras GTPase. J Mol Biol. 2011 Nov 4;413(4):773-89. | ||||
| REF 6 | Structure of an intermediate for nucleotide exchange by Ras | ||||
| REF 7 | Small molecule binding sites on the Ras:SOS complex can be exploited for inhibition of Ras activation. J Med Chem. 2015 Mar 12;58(5):2265-74. | ||||
| REF 8 | In silico discovery of small-molecule Ras inhibitors that display antitumor activity by blocking the Ras-effector interaction. Proc Natl Acad Sci U S A. 2013 May 14;110(20):8182-7. | ||||
| REF 9 | Ras Binder Induces a Modified Switch-II Pocket in GTP and GDP States. Cell Chem Biol. 2017 Dec 21;24(12):1455-1466.e14. | ||||
| REF 10 | Deconstruction of the Ras switching cycle through saturation mutagenesis. Elife. 2017 Jul 7;6:e27810. | ||||
| REF 11 | Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS. J Med Chem. 2018 Oct 11;61(19):8875-8894. | ||||
| REF 12 | Drugging all RAS isoforms with one pocket. Future Med Chem. 2020 Nov;12(21):1911-1923. | ||||
| REF 13 | Expanding the Chemical Landscape of SOS1 Activators Using Fragment Based Methods | ||||
| REF 14 | Molecular Basis for Allosteric Inhibition of GTP-Bound H-Ras Protein by a Small-Molecule Compound Carrying a Naphthalene Ring. Biochemistry. 2018 Sep 11;57(36):5350-5358. | ||||
| REF 15 | Shift in the equilibrium between on and off states of the allosteric switch in Ras-GppNHp affected by small molecules and bulk solvent composition. Biochemistry. 2012 Aug 7;51(31):6114-26. | ||||
| REF 16 | Guanosine triphosphatase stimulation of oncogenic Ras mutants. Proc Natl Acad Sci U S A. 1999 Jun 8;96(12):7065-70. | ||||
| REF 17 | Neutron Crystal Structure of RAS GTPase Puts in Question the Protonation State of the GTP Gamma-Phosphate. J Biol Chem. 2015 Dec 25;290(52):31025-36. | ||||
| REF 18 | Stabilizing a weak binding state for effectors in the human ras protein by cyclen complexes. Angew Chem Int Ed Engl. 2010 May 17;49(22):3830-3. | ||||
| REF 19 | The Ras-RasGAP complex: structural basis for GTPase activation and its loss in oncogenic Ras mutants. Science. 1997 Jul 18;277(5324):333-8. | ||||
| REF 20 | X-ray crystal structure analysis of the catalytic domain of the oncogene product p21H-ras complexed with caged GTP and mant dGppNHp. J Mol Biol. 1995 Oct 13;253(1):132-50. | ||||
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