Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T03046 | Target Info | |||
| Target Name | Mutated KRAS (mKRAS) | ||||
| Synonyms | c-Ki-ras (mutated); c-K-ras (mutated); RASK2 (mutated); Ki-Ras (mutated); KRAS2 (mutated); K-Ras 2 (mutated); GTPase KRas (mutated) | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | KRAS | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Benzimidazole | Ligand Info | |||||
| Structure Description | Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity | PDB:4DSU | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [1] |
| PDB Sequence |
STEYKLVVVG
10 ADGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QSAMRDQYMR73 TGEGFLCVFA83 INNTKSFEDI93 HHYREQIKRV103 KDSEDVPMVL 113 VGNKCDLPSR123 TVDTKQAQDL133 ARSYGIPFIE143 TSAKTRQGVD153 DAFYTLVREI 163 RKHKEKMSKD173 GKKKKKK
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| Ligand Name: 5'-Guanosine-Diphosphate-Monothiophosphate | Ligand Info | |||||
| Structure Description | Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity | PDB:4DSO | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [1] |
| PDB Sequence |
STEYKLVVVG
10 ADGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKCDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKEKM170 SKDGKKKKKK180
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GLY10
4.858
ALA11
3.831
ASP12
3.622
GLY13
2.873
VAL14
3.297
GLY15
2.953
LYS16
2.639
SER17
2.883
ALA18
2.837
PHE28
3.282
VAL29
2.631
ASP30
2.972
GLU31
3.444
TYR32
2.508
ASP33
4.301
PRO34
3.882
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Benzamidine | Ligand Info | |||||
| Structure Description | Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity | PDB:4DSO | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [1] |
| PDB Sequence |
STEYKLVVVG
10 ADGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKCDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKEKM170 SKDGKKKKKK180
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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 .BEN or .BEN2 or .BEN3 or :3BEN;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:39 or .A:41 or .A:54 or .A:55 or .A:56 or .A:71 or .A:74 or .A: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: Guanosine-5'-Diphosphate | Ligand Info | |||||
| Structure Description | Crystal Structure of a GDP-bound G12R Oncogenic Mutant of Human GTPase KRas | PDB:4QL3 | ||||
| Method | X-ray diffraction | Resolution | 1.04 Å | Mutation | Yes | [2] |
| PDB Sequence |
GMTEYKLVVV
9 GARGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKCD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKEK169
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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 .GDP or .GDP2 or .GDP3 or :3GDP;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:19 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:34 or .A:57 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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ALA11
3.823
ARG12
3.135
GLY13
1.927
VAL14
2.786
GLY15
2.265
LYS16
1.947
SER17
2.179
ALA18
2.018
LEU19
4.551
PHE28
2.854
VAL29
2.490
ASP30
2.018
GLU31
3.608
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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 | Crystal Structure of KRAS-G12D in Complex with Natural Product-Like Compound 9b | PDB:6QUW | ||||
| Method | X-ray diffraction | Resolution | 1.24 Å | Mutation | Yes | [3] |
| PDB Sequence |
MTEYKLVVVG
10 ADGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKCDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHK
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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: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
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GLY10
4.811
ALA11
2.924
ASP12
2.549
GLY13
2.588
VAL14
2.693
GLY15
2.926
LYS16
2.667
SER17
2.980
ALA18
2.771
PHE28
2.821
VAL29
2.011
ASP30
2.898
GLU31
2.642
TYR32
2.989
ASP33
3.854
PRO34
3.324
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: K-Ras(G12C) inhibitor 6 | Ligand Info | |||||
| Structure Description | Crystal Structure of small molecule disulfide 6 bound to K-Ras G12C | PDB:4LUC | ||||
| Method | X-ray diffraction | Resolution | 1.29 Å | Mutation | Yes | [4] |
| PDB Sequence |
MTEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 SLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLL80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKSDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKE
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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 .20G or .20G2 or .20G3 or :320G;style chemicals stick;color identity;select .A:7 or .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:35 or .A:56 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:68 or .A:71 or .A:72 or .A:78 or .A:96 or .A:97 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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VAL7
2.861
VAL9
2.719
GLY10
2.737
ALA11
2.567
CYS12
2.035
GLY13
3.393
LYS16
3.981
PRO34
3.242
THR35
4.735
LEU56
4.241
THR58
2.390
ALA59
4.071
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| Ligand Name: 3-Imidazol-1-ylmethyl-1H-indole | Ligand Info | |||||
| Structure Description | KRASG12C GDP form in complex with Cpd1 | PDB:7A1X | ||||
| Method | X-ray diffraction | Resolution | 1.32 Å | Mutation | Yes | [5] |
| PDB Sequence |
GMTEYKLVVV
9 GACGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKCD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKEK169
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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 .QWB or .QWB2 or .QWB3 or :3QWB;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:37 or .A:38 or .A:39 or .A:54 or .A:55 or .A:56 or .A:71 or .A:74 or .A: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: Guanosine-5'-Triphosphate | Ligand Info | |||||
| Structure Description | Crystal structure of human KRAS G12A mutant in complex with GTP | PDB:5VPI | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | Yes | [6] |
| PDB Sequence |
HMTEYKLVVV
9 GAAGVGKSAL19 TIQLIQNHFV29 DEYDPEDSYR41 KQVVIDGETC51 LLDILDTADQ 70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP110 MVLVGNKSDL 120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV160 REIRKHKEK |
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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 .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:57 or .A:58 or .A:59 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
4.733
ALA11
3.801
ALA12
3.637
GLY13
3.009
VAL14
3.276
GLY15
3.047
LYS16
2.543
SER17
2.974
ALA18
2.833
PHE28
3.463
VAL29
2.896
ASP30
2.830
GLU31
4.081
TYR32
2.521
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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 KRAS V14I-GDP demonstrating open switch 1 conformation - Form 1 | PDB:6MQG | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [7] |
| PDB Sequence |
EYKLVVVGAG
12 GIGKSALTIQ22 LIQNHFVDEY32 DPTIEDSYRK42 QVVIDGETCL52 LDILDTAGQE 62 EYSAMRDQYM72 RTGEGFLCVF82 AINNTKSFED92 IHHYREQIKR102 VKDSEDVPMV 112 LVGNKDLPSR123 TVDTKQAQDL133 ARSYGIPFIE143 TSAKTRQGVD153 DAFYTLVREI 163 RKHKEK
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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:84 or .A:115 or .A:116 or .A:117 or .A:119 or .A:120 or .A:123 or .A:143 or .A:144 or .A:145 or .A:148 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: S-methyl-D-cysteine | Ligand Info | |||||
| Structure Description | KRAS G12D Mutant in complex with GMPPCP and cyclic peptide MP-9903 | PDB:7ROV | ||||
| Method | X-ray diffraction | Resolution | 1.32 Å | Mutation | Yes | [8] |
| PDB Sequence |
AMTEYKLVVV
9 GADGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKCD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHK
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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 .060 or .0602 or .0603 or :3060;style chemicals stick;color identity;select .A:95 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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| Ligand Name: Phosphoaminophosphonic acid-guanylate ester | Ligand Info | |||||
| Structure Description | Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method. | PDB:5OCG | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | Yes | [9] |
| PDB Sequence |
STEYKLVVVG
10 ADGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKCDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKEKM170 SK
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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: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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GLY10
4.899
ALA11
3.839
ASP12
3.404
GLY13
3.257
VAL14
3.121
GLY15
3.000
LYS16
2.671
SER17
2.858
ALA18
2.767
LEU19
4.987
PHE28
3.340
VAL29
2.594
ASP30
2.952
GLU31
3.449
TYR32
3.520
ASP33
4.312
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: [(2~{R})-6-chloranyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine | Ligand Info | |||||
| Structure Description | Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method. | PDB:5OCG | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | Yes | [9] |
| PDB Sequence |
STEYKLVVVG
10 ADGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKCDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKEKM170 SK
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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 .9R5 or .9R52 or .9R53 or :39R5;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:37 or .A:39 or .A:54 or .A:55 or .A:56 or .A:70 or .A:71 or .A:74 or .A:75; 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: 2-(4,6-dichloro-2-methyl-1H-indol-3-yl)ethanamine | Ligand Info | |||||
| Structure Description | Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity | PDB:4DST | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [1] |
| PDB Sequence |
STEYKLVVVG
10 ADGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKCDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKEKM170 SKDGKKKKKK180
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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 .9LI or .9LI2 or .9LI3 or :39LI;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:37 or .A:39 or .A:40 or .A:54 or .A:55 or .A:56 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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| Ligand Name: 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol | Ligand Info | |||||
| Structure Description | KRAS G12D (GppCp) with MRTX-1133 | PDB:7T47 | ||||
| Method | X-ray diffraction | Resolution | 1.27 Å | Mutation | Yes | [10] |
| PDB Sequence |
MTEYKLVVVG
10 ADGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 SLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLL80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKSDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKEK
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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 .6IC or .6IC2 or .6IC3 or :36IC;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:16 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:65 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:102 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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VAL9
3.416
GLY10
3.401
ALA11
4.303
ASP12
2.733
LYS16
4.642
THR58
4.530
ALA59
3.937
GLY60
2.781
GLN61
3.875
GLU62
3.005
GLU63
3.387
TYR64
3.089
SER65
3.921
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium | Ligand Info | |||||
| Structure Description | NMR data-driven model of GTPase KRas-GMPPNP:Cmpd2 complex tethered to a nanodisc | PDB:6CC9 | ||||
| Method | Solution NMR | Resolution | N.A. | Mutation | Yes | [11] |
| PDB Sequence |
MTEYKLVVVG
10 AVGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKCDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKEKM170 SKDGKKKKKK180 SKTKC
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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 .EWS or .EWS2 or .EWS3 or :3EWS;style chemicals stick;color identity;select .B:5 or .B:6 or .B:7 or .B:8 or .B:9 or .B:37 or .B:39 or .B:54 or .B:55 or .B:56 or .B:58 or .B:67 or .B:68 or .B:70 or .B:71 or .B:72 or .B:74 or .B:75; 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: [(2S)-2-azaniumyl-2-carboxyethyl] [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate | Ligand Info | |||||
| Structure Description | NMR data-driven model of GTPase KRas-GMPPNP:Cmpd2 complex tethered to a nanodisc | PDB:6CC9 | ||||
| Method | Solution NMR | Resolution | N.A. | Mutation | Yes | [11] |
| PDB Sequence |
MTEYKLVVVG
10 AVGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKCDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKEKM170 SKDGKKKKKK180 SKTKC
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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 .17F or .17F2 or .17F3 or :317F;style chemicals stick;color identity;select .B:73 or .B:75 or .B:76 or .B:104 or .B:166 or .B:167 or .B:176 or .B:177 or .B:178 or .B:179 or .B:180 or .B:181 or .B:182 or .B:184; 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-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]furan-2-carboxamide | Ligand Info | |||||
| Structure Description | Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method. | PDB:5OCO | ||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | Yes | [9] |
| PDB Sequence |
YFQGMTEYKL
6 VVVGAGGVGK16 SALTIQLIQN26 HFVDEYDPTI36 EDSYRKQVVI46 DGETLLDILD 57 TAGHEEYSAM67 RDQYMRTGEG77 FLCVFAINNT87 KSFEDIHHYR97 EQIKRVKDSE 107 DVPMVLVGNK117 CDLPSRTVDT127 KQAQDLARSY137 GIPFIETSAK147 TRQGVDDAFY 157 TLVREIRKHK167 EK
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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 .9RK or .9RK2 or .9RK3 or :39RK;style chemicals stick;color identity;select .B:5 or .B:6 or .B:7 or .B:37 or .B:38 or .B:39 or .B:54 or .B:55 or .B:56 or .B:70 or .B:71 or .B:74 or .B:75; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium | Ligand Info | |||||
| Structure Description | NMR-driven structure of the KRAS4B-G12D "alpha-beta" dimer on a lipid bilayer nanodisc | PDB:7RSE | ||||
| Method | Solution NMR | Resolution | N.A. | Mutation | Yes | [12] |
| PDB Sequence |
TEYKLVVVGA
11 DGVGKSALTI21 QLIQNHFVDE31 YDPTIEDSYR41 KQVVIDGETC51 LLDILDTAGQ 61 EEYSAMRDQY71 MRTGEGFLCV81 FAINNTKSFE91 DIHHYREQIK101 RVKDSEDVPM 111 VLVGNKCDLP121 SRTVDTKQAQ131 DLARSYGIPF141 IETSAKTRQG151 VDDAFYTLVR 161 EIRKHKEKMS171 KDGKKKKKKS181 KTK
|
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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 .7Q9 or .7Q92 or .7Q93 or :37Q9;style chemicals stick;color identity;select .A:176 or .A:177 or .A:183 or .A:184 or .A:176 or .A:183 or .A:184; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-pyrrolidin-1-ylpyrimidine-5-carbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of human KRAS G12C covalently bound with Araxes WO2020/028706A1 compound I-1 | PDB:8DNI | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [13] |
| PDB Sequence |
GMTEYKLVVV
9 GACGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TSLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 LVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKSD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKEK169
|
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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 .U4L or .U4L2 or .U4L3 or :3U4L;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:37 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:68 or .A:69 or .A:72 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
4.595
GLY10
3.556
ALA11
4.587
CYS12
1.813
GLY13
4.552
LYS16
2.919
PRO34
3.520
GLU37
4.895
THR58
3.816
ALA59
3.531
GLY60
3.342
GLN61
3.888
GLU62
3.328
|
|||||
| Ligand Name: 6-Chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one | Ligand Info | |||||
| Structure Description | Crystal structure of human KRAS G12C covalently bound to a quinazolinone inhibitor | PDB:6PGP | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [14] |
| PDB Sequence |
MTEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 SLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLL80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKSDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKEK
|
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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 .OHY or .OHY2 or .OHY3 or :3OHY;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:68 or .A:69 or .A:72 or .A:92 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
3.667
GLY10
3.215
ALA11
4.326
CYS12
1.808
GLY13
4.784
LYS16
2.777
PRO34
3.679
THR58
3.889
ALA59
3.711
GLY60
3.001
GLN61
3.749
GLU62
3.577
|
|||||
| Ligand Name: 1-[4-[7-Chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl]propan-1-one | Ligand Info | |||||
| Structure Description | Crystal structure of human KRAS G12C covalently bound to a phthalazine inhibitor | PDB:6PGO | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [14] |
| PDB Sequence |
MTEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 SLLDILDTAG 60 RDQYMRTGEG77 FLLVFAINNT87 KSFEDIHHYR97 EQIKRVKDSE107 DVPMVLVGNK 117 SDLPSRTVDT127 KQAQDLARSY137 GIPFIETSAK147 TRQGVDDAFY157 TLVREIRKHK 167
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OJ1 or .OJ12 or .OJ13 or :3OJ1;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:68 or .A:72 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
|
||||||
| Ligand Name: 2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor | PDB:6P8Z | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [15] |
| PDB Sequence |
GMTEYKLVVV
9 GACGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TSLLDILDTA 59 GQAMRDQYMR73 TGEGFLLVFA83 INNTKSFEDI93 HHYREQIKRV103 KDSEDVPMVL 113 VGNKSDLPSR123 TVDTKQAQDL133 ARSYGIPFIE143 TSAKTRQGVD153 DAFYTLVREI 163 RKHKE
|
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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 .O5S or .O5S2 or .O5S3 or :3O5S;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:68 or .A:71 or .A:72 or .A:88 or .A:92 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-propanoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-ylpyridin-3-yl)pyrido[2,3-d]pyrimidin-2-one | Ligand Info | |||||
| Structure Description | Crystal Structure of human KRAS G12C covalently bound to AMG 510 | PDB:6OIM | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [16] |
| PDB Sequence |
GMTEYKLVVV
9 GACGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TSLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 LVFAINNTKS89 FEDIHHYREQ99 IKRVKDVPMV 112 LVGNKSDLPS122 RTVDTKQAQD132 LARSYGIPFI142 ETSAKTRQGV152 DDAFYTLVRE 162 IRKHKEK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MOV or .MOV2 or .MOV3 or :3MOV;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:68 or .A:69 or .A:72 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
|
VAL9
3.447
GLY10
3.497
ALA11
4.282
CYS12
1.805
GLY13
4.323
LYS16
2.765
PRO34
3.482
THR58
3.941
ALA59
3.155
GLY60
3.160
GLN61
3.516
|
|||||
| Ligand Name: N-[5-bromo-2-[2-oxo-2-[(1-propanoylazetidin-3-yl)amino]ethoxy]phenyl]-3-methyl-1,2-oxazole-5-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor. | PDB:6P8W | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [15] |
| PDB Sequence |
GMTEYKLVVV
9 GACGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TSLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 LVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKSD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O67 or .O672 or .O673 or :3O67;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:68 or .A:69 or .A:72 or .A:78 or .A:96 or .A:99 or .A:100 or .A:102; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
3.938
GLY10
3.189
ALA11
4.083
CYS12
1.810
GLY13
4.275
LYS16
2.734
PRO34
3.623
THR58
4.248
ALA59
2.898
GLY60
3.405
GLN61
3.325
|
|||||
| Ligand Name: 2-[4-bromo-2-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)phenoxy]-N-(1-propanoylazetidin-3-yl)acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor. | PDB:6P8X | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | Yes | [15] |
| PDB Sequence |
TEYKLVVVGA
11 CGVGKSALTI21 QLIQNHFVDE31 YDPTIEDSYR41 KQVVIDGETS51 LLDILDTAGQ 61 EEYSAMRDQY71 MRTGEGFLLV81 FAINNTKSFE91 DIHHYREQIK101 RVKDSEDVPM 111 VLVGNKSDLP121 SRTVDTKQAQ131 DLARSYGIPF141 IETSAKTRQG151 VDDAFYTLVR 161 EIRKHK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O5V or .O5V2 or .O5V3 or :3O5V;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:68 or .A:69 or .A:72 or .A:78 or .A:92 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
4.149
GLY10
3.346
ALA11
4.097
CYS12
1.812
GLY13
4.656
LYS16
2.876
PRO34
3.554
THR58
4.630
ALA59
3.257
GLY60
3.198
GLN61
3.465
GLU62
4.387
GLU63
3.707
|
|||||
| Ligand Name: 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor. | PDB:6P8Y | ||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | Yes | [15] |
| PDB Sequence |
MTEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 SLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLL80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKSDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O5Y or .O5Y2 or .O5Y3 or :3O5Y;style chemicals stick;color identity;select .A:7 or .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:62 or .A:68 or .A:71 or .A:72 or .A:92 or .A:95 or .A:96 or .A:99; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenoxy]ethyl-dimethylazanium | Ligand Info | |||||
| Structure Description | Antibody derived (Abd-4) small molecule binding to KRAS. | PDB:6FA1 | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | Yes | [9] |
| PDB Sequence |
> Chain A
AFQGMTEYKL 6 VVVGAGGVGK16 SALTIQLIQN26 HFVDEYDPTI36 EDSYRKQVVI46 DGETLLDILD 57 TAGHEEYSAM67 RDQYMRTGEG77 FLCVFAINNT87 KSFEDIHHYR97 EQIKRVKDSE 107 DVPMVLVGNK117 CDLPSRTVDT127 KQAQDLARSY137 GIPFIETSAK147 TRQGVDDAFY 157 TLVREIRKHK167 E> Chain B AFQGMTEYKL 6 VVVGAGGVGK16 SALTIQLIQN26 HFVDEYDPTI36 EDSYRKQVVI46 DGETLLDILD 57 TAGHEEYSAM67 RDQYMRTGEG77 FLCVFAINNT87 KSFEDIHHYR97 EQIKRVKDSE 107 DVPMVLVGNK117 CDLPSRTVDT127 KQAQDLARSY137 GIPFIETSAK147 TRQGVDDAFY 157 TLVREIRKHK167 EK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D2Z or .D2Z2 or .D2Z3 or :3D2Z;style chemicals stick;color identity;select .A:61 or .A:92 or .A:95 or .A:96 or .A:99 or .B:5 or .B:6 or .B:7 or .B:37 or .B:54 or .B:55 or .B:56 or .B:67 or .B:70 or .B:71 or .B:74 or .B:75; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: RAS inhibitor Abd-7 | Ligand Info | |||||
| Structure Description | Antibody derived (Abd-7) small molecule binding to KRAS. | PDB:6FA4 | ||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | Yes | [9] |
| PDB Sequence |
> Chain A
AFQGMTEYKL 6 VVVGAGGVGK16 SALTIQLIQN26 HFVDEYDPTI36 EDSYRKQVVI46 DGETCLLDIL 56 DTAGHEEYSA66 MRDQYMRTGE76 GFLCVFAINN86 TKSFEDIHHY96 REQIKRVKDS 106 EDVPMVLVGN116 KCDLPSRTVD126 TKQAQDLARS136 YGIPFIETSA146 KTRQGVDDAF 156 YTLVREIRKH166 KE> Chain B AFQGMTEYKL 6 VVVGAGGVGK16 SALTIQLIQN26 HFVDEYDPTI36 EDSYRKQVVI46 DGETLLDILD 57 TAGHEEYSAM67 RDQYMRTGEG77 FLCVFAINNT87 KSFEDIHHYR97 EQIKRVKDSE 107 DVPMVLVGNK117 CDLPSRTVDT127 KQAQDLARSY137 GIPFIETSAK147 TRQGVDDAFY 157 TLVREIRKHK167 EK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D1W or .D1W2 or .D1W3 or :3D1W;style chemicals stick;color identity;select .A:-1 or .A:0 or .A:1 or .A:2 or .A:3 or .A:5 or .A:6 or .A:7 or .A:39 or .A:40 or .A:41 or .A:54 or .A:55 or .A:56 or .A:70 or .A:71 or .A:74 or .A:75 or .B:5 or .B:6 or .B:7 or .B:37 or .B:39 or .B:40 or .B:41 or .B:54 or .B:55 or .B:56 or .B:70 or .B:71 or .B:74 or .B:75; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN-1[A]
3.889
GLY0[A]
3.471
MET1[A]
3.622
THR2[A]
4.730
GLU3[A]
3.191
LYS5[A]
3.436
LEU6[A]
3.520
VAL7[A]
3.621
SER39[A]
3.627
TYR40[A]
3.422
ARG41[A]
3.231
ASP54[A]
3.349
ILE55[A]
3.878
LEU56[A]
3.932
GLN70[A]
4.801
TYR71[A]
3.254
|
|||||
| Ligand Name: 4-(2,3-Dihydrobenzo[b][1,4]dioxin-5-yl)-N-(3-((dimethylamino)methyl)phenyl)-2-methoxyaniline | Ligand Info | |||||
| Structure Description | Antibody derived (Abd-8) small molecule binding to KRAS. | PDB:6F76 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [17] |
| PDB Sequence |
AFQGMTEYKL
6 VVVGAGGVGK16 SALTIQLIQN26 HFVDEYDPTI36 EDSYRKQVVI46 DGETCLLDIL 56 DTAGHEEYSA66 MRDQYMRTGE76 GFLCVFAINN86 TKSFEDIHHY96 REQIKRVKDS 106 EDVPMVLVGN116 KCDLPSRTVD126 TKQAQDLARS136 YGIPFIETSA146 KTRQGVDDAF 156 YTLVREIRKH166 KE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CVK or .CVK2 or .CVK3 or :3CVK;style chemicals stick;color identity;select .B:3 or .B:5 or .B:6 or .B:7 or .B:37 or .B:39 or .B:40 or .B:41 or .B:54 or .B:55 or .B:56 or .B:70 or .B:71 or .B:74 or .B:75; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (6S)-1-(1H-imidazole-5-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one | Ligand Info | |||||
| Structure Description | KRAS-169 Q61H GPPNHP + PPIN-1 | PDB:6GOM | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | Yes | [18] |
| PDB Sequence |
FQGMTEYKLV
7 VVGAGGVGKS17 ALTIQLIQNH27 FVDEYDPTIE37 DSYRKQVVID47 GETLLDILDT 58 AGHEEYSAMR68 DQYMRTGEGF78 LCVFAINNTK88 SFEDIHHYRE98 QIKRVKDSED 108 VPMVLVGNKC118 DLPSRTVDTK128 QAQDLARSYG138 IPFIETSAKT148 RQGVDDAFYT 158 LVREIRKHKE168
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F6E or .F6E2 or .F6E3 or :3F6E;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:39 or .A:40 or .A:41 or .A:54 or .A:55 or .A:56 or .A:71 or .A:74 or .A:75; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[[(3R)-5-[5-[3-[(dimethylamino)methyl]anilino]-6-methoxypyridin-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide | Ligand Info | |||||
| Structure Description | Antibody derived (Abd-6) small molecule binding to KRAS. | PDB:6FA3 | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | Yes | [9] |
| PDB Sequence |
> Chain A
FQGMTEYKLV 7 VVGAGGVGKS17 ALTIQLIQNH27 FVDEYDPTIE37 DSYRKQVVID47 GETCLLDILD 57 TAGHEEYSAM67 RDQYMRTGEG77 FLCVFAINNT87 KSFEDIHHYR97 EQIKRVKDSE 107 DVPMVLVGNK117 CDLPSRTVDT127 KQAQDLARSY137 GIPFIETSAK147 TRQGVDDAFY 157 TLVREIRKHK167 E> Chain B AFQGMTEYKL 6 VVVGAGGVGK16 SALTIQLIQN26 HFVDEYDPTI36 EDSYRKQVVI46 DGETLLDILD 57 TAGHEEYSAM67 RDQYMRTGEG77 FLCVFAINNT87 KSFEDIHHYR97 EQIKRVKDSE 107 DVPMVLVGNK117 CDLPSRTVDT127 KQAQDLARSY137 GIPFIETSAK147 TRQGVDDAFY 157 TLVREIRKHK167 E
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D1Z or .D1Z2 or .D1Z3 or :3D1Z;style chemicals stick;color identity;select .A:3 or .A:5 or .A:6 or .A:7 or .A:39 or .A:40 or .A:41 or .A:54 or .A:55 or .A:56 or .A:70 or .A:71 or .A:74 or .A:75 or .B:5 or .B:6 or .B:7 or .B:37 or .B:39 or .B:40 or .B:41 or .B:54 or .B:55 or .B:56 or .B:67 or .B:70 or .B:71 or .B:74 or .B:75; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU3[A]
4.148
LYS5[A]
3.600
LEU6[A]
3.407
VAL7[A]
3.555
SER39[A]
3.781
TYR40[A]
3.461
ARG41[A]
3.719
ASP54[A]
3.276
ILE55[A]
4.007
LEU56[A]
3.795
GLN70[A]
4.950
TYR71[A]
3.480
THR74[A]
3.308
GLY75[A]
3.803
LYS5[B]
3.564
|
|||||
| Ligand Name: 1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one | Ligand Info | |||||
| Structure Description | Crystal structure of GNE-1952 alkylated KRAS G12C in complex with 2H11 CLAMP | PDB:7RP3 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [19] |
| PDB Sequence |
STEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKCDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MKZ or .MKZ2 or .MKZ3 or :3MKZ;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:68 or .A:69 or .A:72 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
4.291
GLY10
3.453
ALA11
4.695
CYS12
1.839
GLY13
4.712
LYS16
3.057
PRO34
3.336
THR58
3.902
ALA59
3.665
GLY60
3.242
GLN61
3.759
GLU62
3.430
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: [4-[2-Methoxy-4-(3-methoxyphenyl)anilino]phenyl]methyl-dimethylazanium | Ligand Info | |||||
| Structure Description | KRAS-169 Q61H GPPNHP + CH-2 | PDB:6GQX | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [18] |
| PDB Sequence |
> Chain A
YFQGMTEYKL 6 VVVGAGGVGK16 SALTIQLIQN26 HFVDEYDPTI36 EDSYRKQVVI46 DGETCLLDIL 56 DTAGHEEYSA66 MRDQYMRTGE76 GFLCVFAINN86 TKSFEDIHHY96 REQIKRVKDS 106 EDVPMVLVGN116 KCDLPSRTVD126 TKQAQDLARS136 YGIPFIETSA146 KTRQGVDDAF 156 YTLVREIRKH166 K> Chain B FQGMTEYKLV 7 VVGAGGVGKS17 ALTIQLIQNH27 FVDEYDPTIE37 DSYRKQVVID47 GETCLLDILD 57 TAGHEESAMR68 DQYMRTGEGF78 LCVFAINNTK88 SFEDIHHYRE98 QIKRVKDSED 108 VPMVLVGNKC118 DLPSRTVDTK128 QAQDLARSYG138 IPFIETSAKT148 RQGVDDAFYT 158 LVREIRKHK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F8K or .F8K2 or .F8K3 or :3F8K;style chemicals stick;color identity;select .A:3 or .A:5 or .A:6 or .A:7 or .A:39 or .A:40 or .A:41 or .A:54 or .A:55 or .A:56 or .A:70 or .A:71 or .A:74 or .A:75 or .B:3 or .B:5 or .B:6 or .B:7 or .B:39 or .B:40 or .B:41 or .B:54 or .B:55 or .B:56 or .B:70 or .B:71 or .B:74 or .B:75; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU3[A]
3.764
LYS5[A]
3.457
LEU6[A]
3.620
VAL7[A]
3.542
SER39[A]
3.592
TYR40[A]
3.351
ARG41[A]
3.071
ASP54[A]
3.496
ILE55[A]
3.736
LEU56[A]
3.792
GLN70[A]
4.955
TYR71[A]
3.285
THR74[A]
2.492
GLY75[A]
3.864
|
|||||
| Ligand Name: 4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide | Ligand Info | |||||
| Structure Description | Antibody derived (Abd-5) small molecule binding to KRAS. | PDB:6FA2 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [9] |
| PDB Sequence |
> Chain A
MTEYKLVVVG 10 AGGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 HEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKCDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHK> Chain B FQGMTEYKLV 7 VVGAGGVGKS17 ALTIQLIQNH27 FVDEYDPTIE37 DSYRKQVVID47 GETCLLDILD 57 TAGHESAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKCD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHK> Chain C YFQGMTEYKL 6 VVVGAGGVGK16 SALTIQLIQN26 HFVDEYDPTD38 SYRKQVVIDG48 ETCLLDILDT 58 AGSAMRDQYM72 RTGEGFLCVF82 AINNTKSFED92 IHHYREQIKR102 VKDSEDVPMV 112 LVGNKCDLPS122 RTVDTKQAQD132 LARSYGIPFI142 ETSAKTRQGV152 DDAFYTLVRE 162 IRKHK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D2W or .D2W2 or .D2W3 or :3D2W;style chemicals stick;color identity;select .A:3 or .A:5 or .A:6 or .A:7 or .A:39 or .A:40 or .A:41 or .A:54 or .A:55 or .A:56 or .A:70 or .A:71 or .A:74 or .A:75 or .A:5 or .A:74 or .B:5 or .B:6 or .B:7 or .B:37 or .B:39 or .B:40 or .B:41 or .B:54 or .B:55 or .B:56 or .B:70 or .B:71 or .B:74 or .B:75 or .C:3 or .C:5 or .C:6 or .C:7 or .C:39 or .C:40 or .C:41 or .C:54 or .C:55 or .C:56 or .C:71 or .C:74 or .C:75; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU3[A]
4.290
LYS5[A]
3.851
LEU6[A]
3.571
VAL7[A]
3.791
SER39[A]
3.782
TYR40[A]
3.732
ARG41[A]
3.436
ASP54[A]
3.392
ILE55[A]
3.910
LEU56[A]
3.537
GLN70[A]
3.078
TYR71[A]
3.470
THR74[A]
2.122
GLY75[A]
3.882
LYS5[A]
3.345
THR74[A]
4.862
LYS5[B]
3.595
LEU6[B]
3.907
VAL7[B]
3.849
GLU37[B]
3.320
SER39[B]
3.468
TYR40[B]
3.356
ARG41[B]
3.764
ASP54[B]
3.367
ILE55[B]
3.665
LEU56[B]
3.742
GLN70[B]
4.867
TYR71[B]
3.475
THR74[B]
2.683
GLY75[B]
4.285
GLU3[C]
4.838
LYS5[C]
3.792
LEU6[C]
4.573
VAL7[C]
3.945
SER39[C]
3.489
TYR40[C]
3.565
ARG41[C]
3.650
ASP54[C]
3.439
ILE55[C]
3.765
LEU56[C]
4.044
TYR71[C]
3.721
THR74[C]
2.596
GLY75[C]
4.073
|
|||||
| Ligand Name: [4-[3-Fluoro-2-methoxy-4-(3-methoxyphenyl)anilino]phenyl]methyl-dimethylazanium | Ligand Info | |||||
| Structure Description | KRAS-169 Q61H GPPNHP + CH-3 | PDB:6GQY | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | Yes | [18] |
| PDB Sequence |
YFQGMTEYKL
6 VVVGAGGVGK16 SALTIQLIQN26 HFVDEYDPTI36 EDSYRKQVVI46 DGETCLLDIL 56 DTAGHEEYSA66 MRDQYMRTGE76 GFLCVFAINN86 TKSFEDIHHY96 REQIKRVKDS 106 EDVPMVLVGN116 KCDLPSRTVD126 TKQAQDLARS136 YGIPFIETSA146 KTRQGVDDAF 156 YTLVREIRKH166 K
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F8Q or .F8Q2 or .F8Q3 or :3F8Q;style chemicals stick;color identity;select .A:3 or .A:5 or .A:6 or .A:7 or .A:39 or .A:40 or .A:41 or .A:54 or .A:55 or .A:56 or .A:70 or .A:71 or .A:74 or .A:75; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [4-[4-(3-Methoxyphenyl)anilino]phenyl]methyl-dimethylazanium | Ligand Info | |||||
| Structure Description | KRAS-169 Q61H GPPNHP + CH-1 | PDB:6GQW | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [18] |
| PDB Sequence |
FQGMTEYKLV
7 VVGAGGVGKS17 ALTIQLIQNH27 FVDEYDPTIE37 DSYRKQVVID47 GETCLLDILD 57 TAGHEEYSAM67 RDQYMRTGEG77 FLCVFAINNT87 KSFEDIHHYR97 EQIKRVKDSE 107 DVPMVLVGNK117 CDLPSRTVDT127 KQAQDLARSY137 GIPFIETSAK147 TRQGVDDAFY 157 TLVREIRKHK167
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F8T or .F8T2 or .F8T3 or :3F8T;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:39 or .A:40 or .A:41 or .A:54 or .A:55 or .A:56 or .A:70 or .A:71 or .A:74 or .A:75; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: CID 165416585 | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF KRAS-G12C IN COMPLEX WITH COMPOUND 23 (BI-0474) | PDB:8AFB | ||||
| Method | X-ray diffraction | Resolution | 1.12 Å | Mutation | Yes | [20] |
| PDB Sequence |
TEYKLVVVGA
11 CGVGKSALTI21 QLIQNHFVDE31 YDPTIEDSYR41 KQVVIDGETC51 LLDILDTAGQ 61 EEYSAMRDQY71 MRTGEGFLCV81 FAINNTKSFE91 DIHHYREQIK101 RVKDSEDVPM 111 VLVGNKSDLP121 SRTVDTKQAQ131 DLARSYGIPF141 IETSAKTRQG151 VDDAFYTLVR 161 EIRK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LXD or .LXD2 or .LXD3 or :3LXD;style chemicals stick;color identity;select .A:9 or .A:12 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:65 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:102 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
3.989
CYS12
1.763
PRO34
3.367
THR58
4.805
ALA59
3.343
GLY60
3.227
GLN61
3.551
GLU62
3.571
GLU63
2.920
TYR64
3.492
SER65
4.666
ARG68
3.355
|
|||||
| Ligand Name: 7-(2-fluoro-6-hydroxyphenyl)-3-[(3R)-1-propanoylpyrrolidin-3-yl]-4H-2,6-naphthyridin-1-one | Ligand Info | |||||
| Structure Description | X-RAY STRUCTURE OF HUMAN K-RAS G12C IN COMPLEX WITH COVALENT ISOQUINOLINONE INHIBITOR (COMPOUND 17) | PDB:6TAN | ||||
| Method | X-ray diffraction | Resolution | 1.16 Å | Mutation | Yes | [21] |
| PDB Sequence |
GMTEYKLVVV
9 GACGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TSLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 LVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKSD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKEK169
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MZN or .MZN2 or .MZN3 or :3MZN;style chemicals stick;color identity;select .A:8 or .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:68 or .A:69 or .A:72 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
|
||||||
| Ligand Name: 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]prop-2-en-1-one | Ligand Info | |||||
| Structure Description | KRasG12C ligand complex | PDB:7O70 | ||||
| Method | X-ray diffraction | Resolution | 1.18 Å | Mutation | Yes | [22] |
| PDB Sequence |
GMTEYKLVVV
9 GACGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TSLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 LVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKSD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V4T or .V4T2 or .V4T3 or :3V4T;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:68 or .A:69 or .A:72 or .A:78 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
3.452
GLY10
3.234
ALA11
4.311
CYS12
1.696
GLY13
4.518
LYS16
2.882
PRO34
4.419
THR58
3.683
ALA59
3.666
GLY60
3.297
GLN61
3.555
GLU62
3.506
|
|||||
| Ligand Name: 4-Bromothiophenol | Ligand Info | |||||
| Structure Description | Second-site screening of K-Ras in the presence of covalently attached first-site ligands | PDB:4Q03 | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | Yes | [23] |
| PDB Sequence |
GMTEYKLVVV
9 GAVGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDC39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKSD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKEK169
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2XE or .2XE2 or .2XE3 or :32XE;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:39 or .A:40 or .A:41 or .A:54 or .A:55 or .A:56 or .A:71 or .A:74 or .A:75; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[4-[2-bromo-6-(2-hydroxyethylamino)pyridin-4-yl]sulfanylphenyl]propanamide | Ligand Info | |||||
| Structure Description | KRasG12C in complex with GDP and compound 2 | PDB:7R0N | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | Yes | [24] |
| PDB Sequence |
GMTEYKLVVV
9 GACGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TSLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 LVFAINNTKS89 FEDIHHYREQ99 IKRVKDVPMV 112 LVGNKSDLPS122 RTVDTKQAQD132 LARSYGIPFI142 ETSAKTRQGV152 DDAFYTLVRE 162 IRKHKEK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H40 or .H402 or .H403 or :3H40;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:37 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:68 or .A:69 or .A:72 or .A:96 or .A:99 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
4.103
GLY10
3.314
ALA11
4.249
CYS12
1.780
GLY13
4.447
LYS16
2.902
PRO34
3.597
GLU37
4.449
THR58
3.430
ALA59
3.407
GLY60
2.820
|
|||||
| Ligand Name: 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol | Ligand Info | |||||
| Structure Description | Crystal Structure of KRAS G12D with compound 15 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound | PDB:7RT1 | ||||
| Method | X-ray diffraction | Resolution | 1.27 Å | Mutation | Yes | [25] |
| PDB Sequence |
MTEYKLVVVG
10 ADGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 SLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLL80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKSDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKEK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7L8 or .7L82 or .7L83 or :37L8;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:9 or .A:10 or .A:11 or .A:12 or .A:16 or .A:37 or .A:39 or .A:40 or .A:54 or .A:55 or .A:56 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:72 or .A:74 or .A:75 or .A:78 or .A:92 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS5
3.908
LEU6
3.670
VAL7
3.379
VAL9
4.484
GLY10
3.525
ALA11
4.387
ASP12
2.736
LYS16
4.843
GLU37
4.738
SER39
2.694
TYR40
4.752
ASP54
2.553
ILE55
4.396
LEU56
3.313
ALA59
3.790
GLY60
2.754
GLN61
3.971
GLU62
2.909
GLU63
3.336
|
|||||
| Ligand Name: 1-[3-[4-[2-(4,5-Dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]azetidin-1-yl]propan-1-one | Ligand Info | |||||
| Structure Description | Crystal Structure of small molecule ARS-107 covalently bound to K-Ras G12C | PDB:6B0V | ||||
| Method | X-ray diffraction | Resolution | 1.29 Å | Mutation | Yes | [26] |
| PDB Sequence |
MTEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 SLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLL80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKSDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C8G or .C8G2 or .C8G3 or :3C8G;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:63 or .A:64 or .A:65 or .A:68 or .A:69 or .A:72 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
4.319
GLY10
3.021
ALA11
4.293
CYS12
1.678
GLY13
4.624
LYS16
2.906
PRO34
3.867
THR58
4.039
ALA59
3.326
GLY60
3.262
GLN61
3.582
|
|||||
| Ligand Name: 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine | Ligand Info | |||||
| Structure Description | Crystal structure of KRAS G12D with compound 36 (4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine) bound | PDB:7RT5 | ||||
| Method | X-ray diffraction | Resolution | 1.29 Å | Mutation | Yes | [25] |
| PDB Sequence |
MTEYKLVVVG
10 ADGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 SLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLL80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKSDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKEK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7OE or .7OE2 or .7OE3 or :37OE;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:16 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 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:102 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
3.397
GLY10
3.400
ALA11
4.298
ASP12
2.695
LYS16
4.623
THR58
4.449
ALA59
3.959
GLY60
2.814
GLN61
4.201
GLU62
2.852
GLU63
3.316
TYR64
3.410
|
|||||
| Ligand Name: 2-(1h-Indol-3-Ylmethyl)-1h-Imidazo[4,5-C]pyridine | Ligand Info | |||||
| Structure Description | Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-mediated Activation | PDB:4EPV | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | Yes | [27] |
| PDB Sequence |
GMTEYKLVVV
9 GAGGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKSD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKEK169
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0QX or .0QX2 or .0QX3 or :30QX;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:37 or .A:38 or .A:39 or .A:54 or .A:55 or .A:56 or .A:62 or .A:71 or .A:74 or .A:75; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-propanoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one | Ligand Info | |||||
| Structure Description | KRasG12C ligand complex | PDB:6T5B | ||||
| Method | X-ray diffraction | Resolution | 1.37 Å | Mutation | Yes | [28] |
| PDB Sequence |
GMTEYKLVVV
9 GACGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TSLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 LVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKSD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 IREIRKHKEK169
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O7K or .O7K2 or .O7K3 or :3O7K;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:68 or .A:69 or .A:72 or .A:78 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
3.701
GLY10
3.274
ALA11
4.011
CYS12
1.803
GLY13
4.728
LYS16
2.805
PRO34
3.377
THR58
3.262
ALA59
3.488
GLY60
3.623
GLN61
3.018
GLU62
3.184
GLU63
3.454
|
|||||
| Ligand Name: 1-[4-[6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one | Ligand Info | |||||
| Structure Description | Crystal Structure of small molecule ARS-1620 covalently bound to K-Ras G12C | PDB:5V9U | ||||
| Method | X-ray diffraction | Resolution | 1.38 Å | Mutation | Yes | [29] |
| PDB Sequence |
MTEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 SLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLL80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKSDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKEK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .91S or .91S2 or .91S3 or :391S;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:68 or .A:69 or .A:72 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
3.946
GLY10
3.231
ALA11
4.054
CYS12
1.796
GLY13
4.567
LYS16
2.844
PRO34
3.305
THR58
4.043
ALA59
3.403
GLY60
3.356
GLN61
3.891
|
|||||
| Ligand Name: 1-[3-[4-[2-[[4-Chloranyl-5-(1-Methylcyclopropyl)-2-Oxidanyl-Phenyl]amino]ethanoyl]piperazin-1-Yl]azetidin-1-Yl]prop-2-En-1-One | Ligand Info | |||||
| Structure Description | Crystal Structure of small molecule ARS-853 covalently bound to K-Ras G12C | PDB:5F2E | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [30] |
| PDB Sequence |
GMTEYKLVVV
9 GACGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TSLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 LVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKSD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5UT or .5UT2 or .5UT3 or :35UT;style chemicals stick;color identity;select .A:7 or .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:37 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:68 or .A:69 or .A:72 or .A:78 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL7
4.747
VAL9
3.486
GLY10
3.043
ALA11
4.316
CYS12
1.755
GLY13
4.774
LYS16
2.817
PRO34
3.363
GLU37
4.837
THR58
3.957
ALA59
3.378
GLY60
3.195
GLN61
3.766
|
|||||
| Ligand Name: 1H-Benzimidazol-2-ylmethanethiol | Ligand Info | |||||
| Structure Description | Second-site screening of K-Ras in the presence of covalently attached first-site ligands | PDB:4PZZ | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [23] |
| PDB Sequence |
GMTEYKLVVV
9 GAVGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDC39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKSD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKEK169
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2XO or .2XO2 or .2XO3 or :32XO;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:39 or .A:54 or .A:55 or .A:56 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
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1-[4-[6-Chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one | Ligand Info | |||||
| Structure Description | Crystal Structure of small molecule ARS-917 covalently bound to K-Ras G12C | PDB:6B0Y | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | Yes | [26] |
| PDB Sequence |
MTEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 SLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLL80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKSDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8ZG or .8ZG2 or .8ZG3 or :38ZG;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:68 or .A:69 or .A:72 or .A:78 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
3.525
GLY10
3.165
ALA11
4.063
CYS12
1.671
GLY13
4.742
LYS16
2.802
PRO34
3.200
THR58
3.829
ALA59
3.268
GLY60
3.365
GLN61
3.964
GLU62
3.573
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| 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 K-Ras Cys Light M72C GDP | PDB:5VBM | ||||
| Method | X-ray diffraction | Resolution | 1.49 Å | Mutation | Yes | [31] |
| PDB Sequence |
GMTEYKLVVV
9 GAGGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TSLLDILDTA 59 GEYSAMRDQY71 CRTGEGFLLV81 FAINNTKSFE91 DIHHYREQIK101 RVKDSEDVPM 111 VLVGNKSDLP121 SRTVDTKQAQ131 DLARSYGIPF141 IETSAKTRQG151 VDDAFYTLVR 161 EIRKHKEK
|
|||||
|
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:58 or .A:60 or .A:68 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:102 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3~{S})-3-[2-[(2~{R})-pyrrolidin-2-yl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 15 | PDB:6GJ5 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [32] |
| PDB Sequence |
MTEYKLVVVG
10 ADGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QAMRDQYMRT74 GEGFLCVFAI84 NNTKSFEDIH94 HYREQIKRVK104 DSEDVPMVLV 114 GNKSDLPSRT124 VDTKQAQDLA134 RSYGIPFIET144 SAKTRQGVDD154 AFYTLVREIR 164 KHK
|
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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 .F0N or .F0N2 or .F0N3 or :3F0N;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:37 or .A:39 or .A:54 or .A:55 or .A:56 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[(2,4-Dichlorophenoxy)acetyl]-N-(2-Sulfanylethyl)piperidine-4-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of small molecule disulfide 4 covalently bound to K-Ras G12C | PDB:4LV6 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [4] |
| PDB Sequence |
MTEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 SLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLL80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKSDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .20H or .20H2 or .20H3 or :320H;style chemicals stick;color identity;select .A:7 or .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:35 or .A:37 or .A:56 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:68 or .A:71 or .A:72 or .A:78 or .A:96 or .A:97 or .A:99 or .A:100; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL7
2.980
VAL9
2.863
GLY10
2.519
ALA11
2.535
CYS12
2.044
GLY13
3.773
LYS16
3.308
PRO34
2.559
THR35
4.672
GLU37
4.665
LEU56
4.321
THR58
2.460
ALA59
2.578
|
|||||
| Ligand Name: 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol | Ligand Info | |||||
| Structure Description | Crystal Structure of KRAS G12D with compound 24 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound | PDB:7RT3 | ||||
| Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | Yes | [25] |
| PDB Sequence |
TEYKLVVVGA
11 DGVGKSALTI21 QLIQNHFVDE31 YDPTIEDSYR41 KQVVIDGETS51 LLDILDTAGQ 61 EEYSAMRDQY71 MRTGEGFLLV81 FAINNTKSFE91 DIHHYREQIK101 RVKDSEDVPM 111 VLVGNKSDLP121 SRTVDTKQAQ131 DLARSYGIPF141 IETSAKTRQG151 VDDAFYTLVR 161 EIRKHKEK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7NZ or .7NZ2 or .7NZ3 or :37NZ;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:16 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:68 or .A:69 or .A:72 or .A:88 or .A:92 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
4.547
GLY10
3.443
ALA11
4.329
ASP12
2.760
LYS16
4.798
ALA59
4.202
GLY60
2.751
GLN61
3.767
GLU62
2.778
GLU63
3.337
TYR64
3.277
SER65
3.987
|
|||||
| Ligand Name: (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF AN ACTIVE KRAS G12D (GPPCP) DIMER IN COMPLEX WITH BI-5747 | PDB:7ACA | ||||
| Method | X-ray diffraction | Resolution | 1.57 Å | Mutation | Yes | [33] |
| PDB Sequence |
MTEYKLVVVG
10 ADGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKCDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R6W or .R6W2 or .R6W3 or :3R6W;style chemicals stick;color identity;select .A:1 or .A:2 or .A:3 or .A:5 or .A:6 or .A:7 or .A:37 or .A:39 or .A:41 or .A:52 or .A:54 or .A:55 or .A:56 or .A:70 or .A:71 or .A:74 or .A:75; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-{1-[n-(4,5-Dichloro-2-Ethylphenyl)glycyl]piperidin-4-Yl}ethanesulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of small molecule vinylsulfonamide covalently bound to K-Ras G12C | PDB:4M1W | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | Yes | [4] |
| PDB Sequence |
MTEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EDSYRKQVVI46 DGETSLLDIL56 DTAGQESAMR 68 DQYMRTGEGF78 LLVFAINNTK88 SFEDIHHYRE98 QIKRVKDSED108 VPMVLVGNKS 118 DLPSRTVDTK128 QAQDLARSYG138 IPFIETSAKT148 RQGVDDAFYT158 LVREIRKHKE 168
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .21R or .21R2 or .21R3 or :321R;style chemicals stick;color identity;select .A:12 or .A:13 or .A:16 or .A:59 or .A:62; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol | Ligand Info | |||||
| Structure Description | Crystal Structure of KRAS G12D with compound 25 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound | PDB:7RT2 | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | Yes | [25] |
| PDB Sequence |
MTEYKLVVVG
10 ADGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 SLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLL80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKSDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKEK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7NL or .7NL2 or .7NL3 or :37NL;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:68 or .A:69 or .A:72 or .A:88 or .A:92 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
4.786
GLY10
3.576
ALA11
4.397
ASP12
2.782
ALA59
4.039
GLY60
2.770
GLN61
3.649
GLU62
2.788
GLU63
3.439
TYR64
3.205
SER65
3.680
|
|||||
| Ligand Name: 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one | Ligand Info | |||||
| Structure Description | KRasG12C in complex with GDP and JDQ443 | PDB:7R0M | ||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | Yes | [24] |
| PDB Sequence |
MTEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 SLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLL80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKSDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H2T or .H2T2 or .H2T3 or :3H2T;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:68 or .A:69 or .A:72 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
4.413
GLY10
3.493
ALA11
4.679
CYS12
1.799
LYS16
2.983
PRO34
3.477
THR58
4.023
ALA59
3.655
GLY60
3.340
GLN61
3.742
GLU62
3.645
|
|||||
| Ligand Name: (4~{S})-4-[3-(4-aminophenyl)-1,2,4-oxadiazol-5-yl]-2-azanyl-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BIT-BLOCKED KRAS-G12V-S39C IN COMPLEX WITH COMPOUND 20a | PDB:8AFD | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | Yes | [20] |
| PDB Sequence |
GMTEYKLVVV
9 GAVGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDC39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKSD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LXU or .LXU2 or .LXU3 or :3LXU;style chemicals stick;color identity;select .A:7 or .A:9 or .A:10 or .A:12 or .A:58 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:68 or .A:69 or .A:72 or .A:78 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-(2,4-difluorophenyl)-3-[(3R)-1-propanoylpyrrolidin-3-yl]-4H-isoquinolin-1-one | Ligand Info | |||||
| Structure Description | X-RAY STRUCTURE OF HUMAN K-RAS G12C IN COMPLEX WITH COVALENT ISOQUINOLINONE INHIBITOR (COMPOUND 3) | PDB:6TAM | ||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | Yes | [21] |
| PDB Sequence |
GMTEYKLVVV
9 GACGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TSLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 LVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKSD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKEK169
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MZQ or .MZQ2 or .MZQ3 or :3MZQ;style chemicals stick;color identity;select .A:8 or .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:68 or .A:69 or .A:72 or .A:78 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
|
VAL8
4.733
VAL9
3.138
GLY10
2.834
ALA11
4.117
CYS12
1.755
GLY13
3.936
LYS16
2.814
PRO34
3.632
THR58
3.361
ALA59
3.881
GLY60
3.322
|
|||||
| Ligand Name: (3~{S})-5-oxidanyl-3-[2-[[[1-(phenylmethyl)indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 22 | PDB:6GJ7 | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | Yes | [32] |
| PDB Sequence |
MTEYKLVVVG
10 ADGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKCDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F0B or .F0B2 or .F0B3 or :3F0B;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:37 or .A:38 or .A:39 or .A:54 or .A:55 or .A:56 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[4-[6-Chloro-8-fluoro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one | Ligand Info | |||||
| Structure Description | Co-crystal Structure of KRAS (G12C) covalently bound with Quinazoline based inhibitor JBI739 | PDB:5YY1 | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | Yes | [34] |
| PDB Sequence |
GMTEYKLVVV
9 GACGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TSLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 LVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKSD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKEK169
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .94F or .94F2 or .94F3 or :394F;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:64 or .A:68 or .A:69 or .A:72 or .A:78 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
3.400
GLY10
3.749
ALA11
4.631
CYS12
1.617
GLY13
4.811
LYS16
2.896
PRO34
3.496
THR58
3.872
ALA59
3.599
GLY60
3.482
GLN61
3.566
GLU62
3.513
|
|||||
| Ligand Name: (4-Hydroxypiperidin-1-Yl)(1h-Indol-3-Yl)methanethione | Ligand Info | |||||
| Structure Description | Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-mediated Activation | PDB:4EPW | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [27] |
| PDB Sequence |
GMTEYKLVVV
9 GAGGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKSD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKEK169
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0QV or .0QV2 or .0QV3 or :30QV;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:62 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[4-[6-Chloro-8-fluoro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one | Ligand Info | |||||
| Structure Description | Co-crystal Structure of KRAS (G12C) covalently bound with Quinazoline based inhibitor JBI484 | PDB:5YXZ | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [35] |
| PDB Sequence |
GMTEYKLVVV
9 GACGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TSLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 LVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKSD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKEK169
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .94C or .94C2 or .94C3 or :394C;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:37 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:68 or .A:72 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
|
||||||
| Ligand Name: 3,4-Difluorothiophenol | Ligand Info | |||||
| Structure Description | Second-site screening of K-Ras in the presence of covalently attached first-site ligands | PDB:4Q02 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [23] |
| PDB Sequence |
GMTEYKLVVV
9 GAVGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDC39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKSD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKEK169
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2XG or .2XG2 or .2XG3 or :32XG;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:39 or .A:40 or .A:54 or .A:55 or .A:56 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
|
||||||
| Ligand Name: Acrylamide form | Ligand Info | |||||
| Structure Description | Crystal structure of small molecule acrylamide 1 covalently bound to K-Ras G12C | PDB:5V6S | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [36] |
| PDB Sequence |
GMTEYKLVVV
9 GACGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TSLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 LVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKSD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKEK169
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8YD or .8YD2 or .8YD3 or :38YD;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:35 or .A:37 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:68 or .A:69 or .A:72 or .A:78 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
3.090
GLY10
2.946
ALA11
3.571
CYS12
1.375
GLY13
3.545
LYS16
2.007
PRO34
2.366
THR35
4.076
GLU37
4.373
THR58
3.198
ALA59
2.783
GLY60
2.303
GLN61
2.331
GLU62
2.784
|
|||||
| Ligand Name: 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one | Ligand Info | |||||
| Structure Description | Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C | PDB:6N2K | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | Yes | [37] |
| PDB Sequence |
MTEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 SLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLL80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKSDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKEK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K9J or .K9J2 or .K9J3 or :3K9J;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:65 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:102 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
4.542
GLY10
3.601
ALA11
3.705
CYS12
1.727
GLY13
4.679
LYS16
2.897
PRO34
3.451
THR58
3.716
ALA59
3.594
GLY60
3.185
GLN61
4.224
GLU62
2.632
GLU63
3.540
TYR64
3.334
|
|||||
| Ligand Name: Aziridine form | Ligand Info | |||||
| Structure Description | Crystal structure of small molecule aziridine 3 covalently bound to K-Ras G12C | PDB:5V6V | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | Yes | [36] |
| PDB Sequence |
TEYKLVVVGA
11 CGVGKSALTI21 QLIQNHFVDE31 YDPTIEDSYR41 KQVVIDGETS51 LLDILDTAGQ 61 EEYSAMRDQY71 MRTGEGFLLV81 FAINNTKSFE91 DIHHYREQIK101 RVKDSEDVPM 111 VLVGNKSDLP121 SRTVDTKQAQ131 DLARSYGIPF141 IETSAKTRQG151 VDDAFYTLVR 161 EIRKHK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8YA or .8YA2 or .8YA3 or :38YA;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:16 or .A:37 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:68 or .A:69 or .A:72 or .A:78 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
2.786
GLY10
3.605
ALA11
2.416
CYS12
1.758
LYS16
3.890
GLU37
3.410
THR58
2.703
ALA59
2.582
GLY60
2.926
GLN61
3.155
GLU62
2.595
GLU63
3.112
|
|||||
| Ligand Name: (2S,3R)-N-(6-bromonaphthalen-2-yl)-3-hydroxy-1-propanoylpyrrolidine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of compound 10 covalently bound to K-Ras G12C | PDB:6ARK | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [38] |
| PDB Sequence |
GMTEYKLVVV
9 GACGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TSLLDILDTA 59 GQEMRDQYMR73 TGEGFLLVFA83 INNTKSFEDI93 HHYREQIKRV103 KDSEDVPMVL 113 VGNKSDLPSR123 TVDTKQAQDL133 ARSYGIPFIE143 TSAKTRQGVD153 DAFYTLVREI 163 RKHKEK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BQD or .BQD2 or .BQD3 or :3BQD;style chemicals stick;color identity;select .A:12 or .A:13 or .A:14 or .A:34 or .A:86 or .A:117; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| 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 KRAS G12D (GPPCP) IN COMPLEX WITH 18 | PDB:6GJ6 | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | Yes | [32] |
| PDB Sequence |
MTEYKLVVVG
10 ADGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 SAMRDQYMRT74 GEGFLCVFAI84 NNTKSFEDIH94 HYREQIKRVK104 DSEDVPMVLV 114 GNKCDLPSRT124 VDTKQAQDLA134 RSYGIPFIET144 SAKTRQGVDD154 AFYTLVREIR 164 KHK
|
|||||
|
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; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(6-Aminopyridin-2-Yl)-4-Fluorobenzenesulfonamide | Ligand Info | |||||
| Structure Description | Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-mediated Activation | PDB:4EPX | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | Yes | [27] |
| PDB Sequence |
GMTEYKLVVV
9 GAVGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKSD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKEK169
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0QR or .0QR2 or .0QR3 or :30QR;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:37 or .A:39 or .A:54 or .A:55 or .A:56 or .A:62 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(6-benzyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)propanamide | Ligand Info | |||||
| Structure Description | KRASG12C GDP form in complex with Cpd3 | PDB:7A1W | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | Yes | [5] |
| PDB Sequence |
MTEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKCDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QWK or .QWK2 or .QWK3 or :3QWK;style chemicals stick;color identity;select .A:12 or .A:34 or .A:35 or .A:59 or .A:60 or .A:62 or .A:63 or .A:64 or .A:67 or .A:118 or .A:119 or .A:143 or .A:144 or .A:145 or .A:150; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one | Ligand Info | |||||
| Structure Description | KRas G12C in complex with Compound 5c | PDB:7YCC | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | Yes | [39] |
| PDB Sequence |
MTEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEMRDQYMRT74 GEGFLCVFAI84 NNTKSFEDIH94 HYREQIKRVK104 DSEDVPMVLV 114 GNKSDLPSRT124 VDTKQAQDLA134 RSYGIPFIET144 SAKTRQGVDD154 AFYTLVREIR 164 KHKEK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IQC or .IQC2 or .IQC3 or :3IQC;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:68 or .A:69 or .A:72 or .A:88 or .A:92 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
4.385
GLY10
3.562
ALA11
4.572
CYS12
1.818
GLY13
4.643
LYS16
2.983
PRO34
3.381
THR58
3.784
ALA59
3.487
GLY60
3.254
GLN61
4.116
GLU62
3.401
|
|||||
| Ligand Name: (3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde | Ligand Info | |||||
| Structure Description | Crystal Structure of small molecule beta-lactone 5 covalently bound to K-Ras(G12S) | PDB:7TLG | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [40] |
| PDB Sequence |
GMTEYKLVVV
9 GASGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TSLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 LVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKSD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKEK169
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I7H or .I7H2 or .I7H3 or :3I7H;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:65 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:102 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
3.268
GLY10
2.934
ALA11
3.881
SER12
1.326
GLY13
4.819
LYS16
2.497
PRO34
4.860
THR58
3.580
ALA59
2.924
GLY60
2.309
GLN61
3.154
GLU62
2.294
GLU63
2.309
TYR64
3.152
|
|||||
| Ligand Name: 1-[4-(7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one | Ligand Info | |||||
| Structure Description | Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C | PDB:6N2J | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [37] |
| PDB Sequence |
TEYKLVVVGA
11 CGVGKSALTI21 QLIQNHFVDE31 YDPTIEDSYR41 KQVVIDGETS51 LLDILDTAGQ 61 EEYSAMRDQY71 MRTGEGFLLV81 FAINNTKSFE91 DIHHYREQIK101 RVKDSEDVPM 111 VLVGNKSDLP121 SRTVDTKQAQ131 DLARSYGIPF141 IETSAKTRQG151 VDDAFYTLVR 161 EIRKHKEK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K9M or .K9M2 or .K9M3 or :3K9M;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:68 or .A:69 or .A:72 or .A:78 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
4.283
GLY10
3.623
ALA11
4.661
CYS12
1.718
GLY13
4.511
LYS16
2.779
PRO34
3.346
THR58
3.801
ALA59
3.641
GLY60
3.097
GLN61
4.135
GLU62
3.516
|
|||||
| Ligand Name: 1-[7-[6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one | Ligand Info | |||||
| Structure Description | KRas G12C in complex with Compound 7b | PDB:7YCE | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [39] |
| PDB Sequence |
MTEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKSDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKEK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IQN or .IQN2 or .IQN3 or :3IQN;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:64 or .A:65 or .A:68 or .A:69 or .A:72 or .A:88 or .A:92 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
4.510
GLY10
3.331
ALA11
4.194
CYS12
1.837
GLY13
4.748
LYS16
2.745
PRO34
3.293
THR58
3.920
ALA59
3.313
GLY60
3.216
GLN61
3.321
GLU62
3.397
TYR64
4.407
|
|||||
| Ligand Name: N-[2-(1h-Indol-3-Ylmethyl)-1h-Benzimidazol-5-Yl]-L-Prolinamide | Ligand Info | |||||
| Structure Description | Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-mediated Activation | PDB:4EPY | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [27] |
| PDB Sequence |
GMTEYKLVVV
9 GAVGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKSD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKEK169
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0QY or .0QY2 or .0QY3 or :30QY;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:37 or .A:38 or .A:39 or .A:54 or .A:55 or .A:56 or .A:62 or .A:67 or .A:71 or .A:74 or .A:75; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5'-O-[(S)-{[(S)-[2-(Acetylamino)ethoxy](Hydroxy)phosphoryl]oxy}(Hydroxy)phosphoryl]guanosine | Ligand Info | |||||
| Structure Description | Crystal Structure of a G12C Oncogenic Variant of Human KRas Bound to a Novel GDP Competitive Covalent Inhibitor | PDB:4NMM | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | Yes | [41] |
| PDB Sequence |
GMTEYKLVVV
9 GACGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKCD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKEK169
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y9Z or .Y9Z2 or .Y9Z3 or :3Y9Z;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:36 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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY10
4.004
ALA11
3.796
CYS12
3.155
GLY13
2.925
VAL14
3.361
GLY15
3.135
LYS16
2.693
SER17
2.974
ALA18
2.715
LEU19
4.955
PHE28
3.358
VAL29
3.032
ASP30
2.806
GLU31
4.494
TYR32
3.613
ASP33
4.820
|
|||||
| Ligand Name: N-{1-[n-(4-Chloro-5-Iodo-2-Methoxyphenyl)glycyl]piperidin-4-Yl}ethanesulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of small molecule vinylsulfonamide 9 covalently bound to K-Ras G12C, alternative space group | PDB:4LYJ | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | Yes | [4] |
| PDB Sequence |
TEYKLVVVGA
11 CGVGKSALTI21 QLIQNHFVDE31 YDPTIEDSYR41 KQVVIDGETS51 LLDILDTAGQ 61 EEYSAMRDQY71 MRTGEGFLLV81 FAINNTKSFE91 DIHHYREQIK101 RVKDSEDVPM 111 VLVGNKSDLP121 SRTVDTKQAQ131 DLARSYGIPF141 IETSAKTRQG151 VDDAFYTLVR 161 EIRKHK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .21F or .21F2 or .21F3 or :321F;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:58 or .A:60 or .A:62 or .A:63 or .A:68 or .A:71 or .A:72 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
|
||||||
| Ligand Name: {(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile | Ligand Info | |||||
| Structure Description | Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | PDB:6UT0 | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | Yes | [42] |
| PDB Sequence |
MTEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 SLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLL80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKSDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKEK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M1X or .M1X2 or .M1X3 or :3M1X;style chemicals stick;color identity;select .A:8 or .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:35 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:68 or .A:69 or .A:72 or .A:78 or .A:92 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL8
4.762
VAL9
2.849
GLY10
2.328
ALA11
4.075
CYS12
1.647
GLY13
4.418
LYS16
2.259
PRO34
3.229
THR35
3.845
THR58
3.173
ALA59
2.883
GLY60
3.242
GLN61
3.821
GLU62
2.595
|
|||||
| Ligand Name: N-[4-[3,5-dimethyl-4-(5-methyl-1H-indazol-4-yl)pyrazol-1-yl]phenyl]propanamide | Ligand Info | |||||
| Structure Description | KRasG12C in complex with GDP and compound 3 | PDB:7R0Q | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [24] |
| PDB Sequence |
MTEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 SLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLL80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKSDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H0O or .H0O2 or .H0O3 or :3H0O;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:68 or .A:69 or .A:72 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
4.125
GLY10
3.404
ALA11
4.060
CYS12
1.816
GLY13
4.376
LYS16
2.739
PRO34
3.590
THR58
4.461
ALA59
3.288
GLY60
2.884
GLN61
3.547
GLU62
4.504
|
|||||
| Ligand Name: 4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine | Ligand Info | |||||
| Structure Description | GDP-bound KRAS G12D in complex with TH-Z835 | PDB:7EWB | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | Yes | [43] |
| PDB Sequence |
GMTEYKLVVV
9 GADGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKCD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .05I or .05I2 or .05I3 or :305I;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:16 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:68 or .A:69 or .A:72 or .A:78 or .A:92 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
4.028
GLY10
3.532
ALA11
4.240
ASP12
2.592
LYS16
4.752
ALA59
4.023
GLY60
3.012
GLN61
4.030
GLU62
2.743
GLU63
3.608
TYR64
3.365
|
|||||
| Ligand Name: (2-Hydroxyphenyl)(Pyrrolidin-1-Yl)methanethione | Ligand Info | |||||
| Structure Description | Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-mediated Activation | PDB:4EPT | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [27] |
| PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKSDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0QW or .0QW2 or .0QW3 or :30QW;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:39 or .A:41 or .A:54 or .A:55 or .A:56 or .A:71 or .A:74 or .A:75; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-amino-9-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-alpha-L-xylofuranosyl}-1,9-dihydro-6H-purin-6-one | Ligand Info | |||||
| Structure Description | Crystal structure of human KRAS G12A mutant in complex with GppNHp | PDB:5VPY | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [6] |
| PDB Sequence |
HMTEYKLVVV
9 GAAGVGKSAL19 TIQLIQNHFV29 DEYDDSYRKQ43 VVIDGETCLL53 DILDTDQYMR 73 TGEGFLCVFA83 INNTKSFEDI93 HHYREQIKRV103 KDSEDVPMVL113 VGNKSDLPSR 123 TVDTKQAQDL133 ARSYGIPFIE143 TSAKTRQGVD153 DAFYTLVREI163 RKHKEK |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9GM or .9GM2 or .9GM3 or :39GM;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:57 or .A:58 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
|
GLY10
4.876
ALA11
3.839
ALA12
3.686
GLY13
3.035
VAL14
3.283
GLY15
3.166
LYS16
2.602
SER17
2.998
ALA18
2.843
PHE28
3.250
VAL29
2.893
ASP30
3.296
GLU31
4.889
|
|||||
| Ligand Name: N-(3-bromo-2,6-dimethylpyridin-4-yl)propanamide | Ligand Info | |||||
| Structure Description | KRASG12C GDP form in complex with Cpd2 | PDB:7A1Y | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [5] |
| PDB Sequence |
MTEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYMRDQYM72 RTGEGFLCVF82 AINNTKSFED92 IHHYREQIKR102 VKDSEDVPMV 112 LVGNKCDLPS122 RTVDTKQAQD132 LARSYGIPFI142 ETSAKTRQGV152 DDAFYTLVRE 162 IRKHKEK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QWH or .QWH2 or .QWH3 or :3QWH;style chemicals stick;color identity;select .A:12 or .A:13 or .A:16 or .A:34 or .A:35 or .A:59 or .A:60 or .A:61 or .A:64; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile | Ligand Info | |||||
| Structure Description | Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | PDB:6USZ | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | Yes | [42] |
| PDB Sequence |
MTEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 SLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLL80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKSDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKEK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QH4 or .QH42 or .QH43 or :3QH4;style chemicals stick;color identity;select .A:8 or .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 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:102 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL8
4.689
VAL9
3.420
GLY10
3.044
ALA11
4.521
CYS12
1.685
GLY13
4.419
LYS16
2.808
PRO34
3.408
THR58
3.598
ALA59
3.435
GLY60
3.412
GLN61
3.972
GLU62
3.171
GLU63
3.557
|
|||||
| Ligand Name: 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine | Ligand Info | |||||
| Structure Description | KRAS G12D in complex with Compound 5B (7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine) | PDB:7RT4 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [25] |
| PDB Sequence |
GMTEYKLVVV
9 GADGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TSLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 LVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKSD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKEK169
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7IZ or .7IZ2 or .7IZ3 or :37IZ;style chemicals stick;color identity;select .A:9 or .A:12 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:68 or .A:69 or .A:72 or .A:78 or .A:92 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-(8-methylnaphthalen-1-yl)-4-[(2~{R})-2-methylpiperazin-1-yl]-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine | Ligand Info | |||||
| Structure Description | GDP-bound KRAS G12D in complex with TH-Z816 | PDB:7EW9 | ||||
| Method | X-ray diffraction | Resolution | 2.13 Å | Mutation | Yes | [43] |
| PDB Sequence |
MTEYKLVVVG
10 ADGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKCDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .05C or .05C2 or .05C3 or :305C;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:16 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 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:102 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
3.992
GLY10
3.274
ALA11
4.432
ASP12
2.453
LYS16
4.574
ALA59
3.830
GLY60
2.557
GLN61
4.098
GLU62
2.958
GLU63
3.400
TYR64
3.412
ARG68
3.539
|
|||||
| Ligand Name: N-[3-bromo-2-(2-methylimidazol-1-yl)pyridin-4-yl]-3-[[3-bromo-2-(2-methylimidazol-1-yl)pyridin-4-yl]-propanoylamino]propanamide | Ligand Info | |||||
| Structure Description | KRASG12C GDP form in complex with Cpd4 | PDB:7A47 | ||||
| Method | X-ray diffraction | Resolution | 2.16 Å | Mutation | Yes | [5] |
| PDB Sequence |
MTEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKCDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHK
|
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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 .QY5 or .QY52 or .QY53 or :3QY5;style chemicals stick;color identity;select .A:12 or .A:17 or .A:20 or .A:21 or .A:25 or .A:32 or .A:33 or .A:36 or .A:37 or .A:38 or .A:39 or .A:40 or .A:57 or .A:59 or .A:60; 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-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine | Ligand Info | |||||
| Structure Description | GDP-bound KRAS G12D in complex with TH-Z827 | PDB:7EWA | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [43] |
| PDB Sequence |
GMTEYKLVVV
9 GADGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKCD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKE
|
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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 .05F or .05F2 or .05F3 or :305F;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:68 or .A:69 or .A:72 or .A:78 or .A:92 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102 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: 1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one | Ligand Info | |||||
| Structure Description | Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | PDB:6USX | ||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | Yes | [42] |
| PDB Sequence |
MTEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 SLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLL80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKSDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHK
|
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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 .M1R or .M1R2 or .M1R3 or :3M1R;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:68 or .A:69 or .A:72 or .A:78 or .A:92 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
3.365
GLY10
3.845
ALA11
4.851
CYS12
1.651
GLY13
4.608
LYS16
2.154
PRO34
3.239
THR58
3.689
ALA59
2.682
GLY60
3.371
GLN61
4.030
GLU62
2.681
GLU63
3.401
|
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| Ligand Name: Selenomethionine | Ligand Info | |||||
| Structure Description | Crystal Structure of KRAS4b-Q61R (GMPPNP-bound) in complex with the RAS-binding domain (RBD) of SIN1 | PDB:7LC2 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [44] |
| PDB Sequence |
GTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 REEYSARDQY71 RTGEGFLCVF82 AINNTKSFED92 IHHYREQIKR102 VKDSEDVPVL 113 VGNKCDLPSR123 TVDTKQAQDL133 ARSYGIPFIE143 TSAKTRQGVD153 DAFYTLVREI 163 RKH
|
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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 .MSE or .MSE2 or .MSE3 or :3MSE;style chemicals stick;color identity;select .A:0 or .A:2 or .A:3 or .A:9 or .A:36 or .A:37 or .A:43 or .A:50 or .A:51 or .A:52 or .A:64 or .A:65 or .A:66 or .A:68 or .A:69 or .A:70 or .A:71 or .A:73 or .A:74 or .A:75 or .A:78 or .A:80 or .A:96 or .A:97 or .A:99 or .A:100 or .A:103 or .A:104 or .A:109 or .A:110 or .A:112 or .A:113 or .A:139 or .A:140 or .A:159 or .A:162; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY0
1.331
THR2
1.328
GLU3
3.793
VAL9
4.646
ILE36
4.097
GLU37
4.528
GLN43
4.643
THR50
3.554
CYS51
4.452
LEU52
4.067
TYR64
3.377
SER65
3.244
ALA66
1.330
ARG68
1.337
ASP69
3.299
GLN70
3.005
TYR71
1.330
ARG73
1.332
|
|||||
| Ligand Name: 1-Naphthalenethiol | Ligand Info | |||||
| Structure Description | Second-site screening of K-Ras in the presence of covalently attached first-site ligands | PDB:4Q01 | ||||
| Method | X-ray diffraction | Resolution | 1.29 Å | Mutation | Yes | [23] |
| PDB Sequence |
MTEYKLVVVG
10 AVGVGKSALT20 IQLIQNHFVD30 EYDPTIEDCY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKSDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2XH or .2XH2 or .2XH3 or :32XH;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:39 or .A:40 or .A:41 or .A:54 or .A:55 or .A:56 or .A:71 or .A:74 or .A: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: 1-[(7S)-12-chloro-13-(5-methyl-1H-indazol-4-yl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]propan-1-one | Ligand Info | |||||
| Structure Description | KRasG12C ligand complex | PDB:7OO7 | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | Yes | [22] |
| PDB Sequence |
GMTEYKLVVV
9 GACGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TSLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 LVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKSD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VLE or .VLE2 or .VLE3 or :3VLE;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:68 or .A:69 or .A:71 or .A:72 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
4.608
GLY10
3.208
ALA11
4.121
CYS12
1.691
GLY13
4.513
LYS16
2.890
PRO34
3.752
THR58
4.206
ALA59
3.477
GLY60
3.403
GLN61
3.544
GLU62
3.524
GLU63
3.527
|
|||||
| Ligand Name: 3-[[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide | Ligand Info | |||||
| Structure Description | KRAS G12C inhibitor | PDB:5V9O | ||||
| Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | Yes | [45] |
| PDB Sequence |
MTEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKCDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .91G or .91G2 or .91G3 or :391G;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:65 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:102 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
3.928
GLY10
3.297
ALA11
4.309
CYS12
1.414
GLY13
4.156
LYS16
2.788
PRO34
3.859
THR58
3.977
ALA59
3.072
GLY60
3.166
GLN61
3.398
GLU62
3.280
GLU63
2.740
TYR64
3.717
|
|||||
| Ligand Name: (3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH BI 2852 | PDB:6GJ8 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [32] |
| PDB Sequence |
GMTEYKLVVV
9 GADGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKCD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F0K or .F0K2 or .F0K3 or :3F0K;style chemicals stick;color identity;select .A:5 or .A:6 or .A:7 or .A:37 or .A:38 or .A:39 or .A:54 or .A:55 or .A:56 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75; 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: 2-Benzothiazolamine, 4-(trifluoromethyl)- | Ligand Info | |||||
| Structure Description | KRas G12C in complex with G-2897 | PDB:7MDP | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | Yes | [19] |
| PDB Sequence |
MTEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKCDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z07 or .Z072 or .Z073 or :3Z07;style chemicals stick;color identity;select .A:9 or .A:58 or .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:68 or .A:69 or .A:72 or .A:78 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide | Ligand Info | |||||
| Structure Description | KRAS G12C in bound to quinazoline based switch II pocket (SWIIP) binder | PDB:5V9L | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | Yes | [45] |
| PDB Sequence |
GMTEYKLVVV
9 GACGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKCD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .91D or .91D2 or .91D3 or :391D;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:34 or .A:58 or .A:59 or .A:60 or .A:61 or .A:68 or .A:72 or .A:78 or .A:92 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
|
||||||
| Ligand Name: (3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde | Ligand Info | |||||
| Structure Description | Crystal Structure of small molecule beta-lactone 1 covalently bound to K-Ras(G12S) | PDB:7TLE | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | Yes | [40] |
| PDB Sequence |
MTEYKLVVVG
10 ASGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 SLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLL80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKSDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKEK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I6T or .I6T2 or .I6T3 or :3I6T;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:16 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:68 or .A:69 or .A:72 or .A:78 or .A:92 or .A:95 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL9
3.989
GLY10
2.862
ALA11
3.921
SER12
1.325
GLY13
4.762
LYS16
2.913
THR58
4.355
ALA59
3.958
GLY60
3.301
GLN61
4.055
GLU62
3.121
GLU63
3.526
|
|||||
| Ligand Name: 2-azanyl-4,4-dimethyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF KRAS-G12C IN COMPLEX WITH COMPOUND 12 | PDB:8AFC | ||||
| Method | X-ray diffraction | Resolution | 2.41 Å | Mutation | Yes | [20] |
| PDB Sequence |
MTEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKSDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKEK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LXK or .LXK2 or .LXK3 or :3LXK;style chemicals stick;color identity;select .A:9 or .A:58 or .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:68 or .A:69 or .A:72 or .A:78 or .A:96 or .A:99 or .A:100 or .A:102 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5'-O-[(R)-[({2-[(Chloroacetyl)amino]ethyl}sulfamoyl)methyl](Hydroxy)phosphoryl]guanosine | Ligand Info | |||||
| Structure Description | Covalent GTP-competitive inhibitors of KRAS G12C: Guanosine bisphosphonate Analogs | PDB:5KYK | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [46] |
| PDB Sequence |
GMTEYKLVVV
9 GACGVGKSAL19 TIQLIQNHFV29 DEYDDSYRKQ43 VVIDGETCLL53 DILDTAGQER 68 DQYMRTGEGF78 LCVFAINNTK88 SFEDIHHYRE98 QIKRVKDSED108 VPMVLVGNKC 118 DLPSRTVDTK128 QAQDLARSYG138 IPFIETSAKT148 RQGVDDAFYT158 LVREIRKHK |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6ZD or .6ZD2 or .6ZD3 or :36ZD;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:19 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:33 or .A:58 or .A:59 or .A:60 or .A:116 or .A:117 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
4.675
CYS12
1.805
GLY13
3.199
VAL14
4.591
GLY15
3.074
LYS16
3.948
SER17
3.591
ALA18
3.136
LEU19
4.731
PHE28
3.584
VAL29
3.426
ASP30
2.837
GLU31
3.792
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity. Proc Natl Acad Sci U S A. 2012 Apr 3;109(14):5299-304. | ||||
| REF 2 | Biochemical and Structural Analysis of Common Cancer-Associated KRAS Mutations. Mol Cancer Res. 2015 Sep;13(9):1325-35. | ||||
| REF 3 | KRAS Binders Hidden in Nature. Chemistry. 2019 Sep 18;25(52):12037-12041. | ||||
| REF 4 | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions. Nature. 2013 Nov 28;503(7477):548-51. | ||||
| REF 5 | KRAS G12C fragment screening renders new binding pockets. Small GTPases. 2022 Jan;13(1):225-238. | ||||
| REF 6 | Structural insight into the rearrangement of the switch I region in GTP-bound G12A K-Ras. Acta Crystallogr D Struct Biol. 2017 Dec 1;73(Pt 12):970-984. | ||||
| REF 7 | Structural basis of the atypical activation mechanism of KRAS(V14I). J Biol Chem. 2019 Sep 20;294(38):13964-13972. | ||||
| REF 8 | Discovery of cell active macrocyclic peptides with on-target inhibition of KRAS signaling. Chem Sci. 2021 Nov 25;12(48):15975-15987. | ||||
| REF 9 | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment. Nat Commun. 2018 Aug 9;9(1):3169. | ||||
| REF 10 | A Non-covalent KRASG12D Allele Specific Inhibitor Demonstrates Potent Inhibition of KRAS-dependent Signaling and Regression of KRASG12D-mutant Tumors. doi:10.21203/rs.3.rs-1261963/v1. | ||||
| REF 11 | Inhibition of K-RAS4B by a Unique Mechanism of Action: Stabilizing Membrane-Dependent Occlusion of the Effector-Binding Site. Cell Chem Biol. 2018 Nov 15;25(11):1327-1336.e4. | ||||
| REF 12 | Oncogenic KRAS G12D mutation promotes dimerization through a second, phosphatidylserine-dependent interface: a model for KRAS oligomerization. Chem Sci. 2021 Sep 7;12(38):12827-12837. | ||||
| REF 13 | Modeling receptor flexibility in the structure-based design of KRAS(G12C) inhibitors. J Comput Aided Mol Des. 2022 Aug;36(8):591-604. | ||||
| REF 14 | Discovery of a Covalent Inhibitor of KRAS(G12C) (AMG 510) for the Treatment of Solid Tumors. J Med Chem. 2020 Jan 9;63(1):52-65. | ||||
| REF 15 | Discovery of N-(1-Acryloylazetidin-3-yl)-2-(1H-indol-1-yl)acetamides as Covalent Inhibitors of KRAS(G12C). ACS Med Chem Lett. 2019 Aug 20;10(9):1302-1308. | ||||
| REF 16 | The clinical KRAS(G12C) inhibitor AMG 510 drives anti-tumour immunity. Nature. 2019 Nov;575(7781):217-223. | ||||
| REF 17 | BRET-based RAS biosensors that show a novel small molecule is an inhibitor of RAS-effector protein-protein interactions. Elife. 2018 Jul 10;7:e37122. | ||||
| REF 18 | Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds. Proc Natl Acad Sci U S A. 2019 Feb 12;116(7):2545-2550. | ||||
| REF 19 | Conformation-locking antibodies for the discovery and characterization of KRAS inhibitors. Nat Biotechnol. 2022 May;40(5):769-778. | ||||
| REF 20 | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS(G12C) Inhibitor. J Med Chem. 2022 Nov 10;65(21):14614-14629. | ||||
| REF 21 | Computationally Empowered Workflow Identifies Novel Covalent Allosteric Binders for KRAS(G12C). ChemMedChem. 2020 May 19;15(10):827-832. | ||||
| REF 22 | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS(G12C). J Med Chem. 2022 May 12;65(9):6940-6952. | ||||
| REF 23 | A method for the second-site screening of K-Ras in the presence of a covalently attached first-site ligand. J Biomol NMR. 2014 Sep;60(1):11-4. | ||||
| REF 24 | Discovery, Preclinical Characterization, and Early Clinical Activity of JDQ443, a Structurally Novel, Potent, and Selective Covalent Oral Inhibitor of KRASG12C. Cancer Discov. 2022 Jun 2;12(6):1500-1517. | ||||
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