Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T59480 Target Info
Target Name KRAS G12C mutant (KRAS G12C)
Target Type Successful Target
Gene Name KRAS
UniProt ID
RASK_HUMAN
Drug Binding Sites of Target  Top
Ligand Name: Guanosine-5'-Diphosphate 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 [1]
PDB Sequence
TEYKLVVVGA
11
CGVGKSALTI
21
QLIQNHFVDE
31
YDPTIEDSYR
41
KQVVIDGETC
51

LLDILDTAGQ
61
EEYSAMRDQY
71
MRTGEGFLCV
81
FAINNTKSFE
91
DIHHYREQIK
101

RVKDSEDVPM
111
VLVGNKSDLP
121
SRTVDTKQAQ
131
DLARSYGIPF
141
IETSAKTRQG
151

VDDAFYTLVR
161
EIRK
Residue
Distance (Å)
ALA11
3.830
CYS12
3.663
GLY13
2.764
VAL14
3.355
GLY15
3.006
LYS16
2.782
SER17
2.931
ALA18
2.887
PHE28
4.030
VAL29
4.969
ASP30
2.686
GLU31
4.674
Residue
Distance (Å)
TYR32
3.701
PRO34
4.645
ASP57
4.529
ASN116
3.221
LYS117
3.039
SER118
4.808
ASP119
2.796
LEU120
3.524
THR144
4.801
SER145
3.456
ALA146
2.813
LYS147
3.409
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 [2]
PDB Sequence
MTEYKLVVVG
10
ACGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

SLLDILDTAG
60
QEEYSAMRDQ
70
YMRTGEGFLL
80
VFAINNTKSF
90
EDIHHYREQI
100

KRVKDSEDVP
110
MVLVGNKSDL
120
PSRTVDTKQA
130
QDLARSYGIP
140
FIETSAKTRQ
150

GVDDAFYTLV
160
REIRKHKE
Residue
Distance (Å)
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
Residue
Distance (Å)
GLY60
1.858
GLN61
2.567
GLU62
2.528
GLU63
3.946
ARG68
2.698
TYR71
3.057
MET72
2.259
PHE78
3.363
TYR96
2.594
ARG97
4.825
GLN99
2.817
ILE100
2.611
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 [3]
PDB Sequence
GMTEYKLVVV
9
GACGVGKSAL
19
TIQLIQNHFV
29
DEYDPTIEDS
39
YRKQVVIDGE
49

TCLLDILDTA
59
GQEEYSAMRD
69
QYMRTGEGFL
79
CVFAINNTKS
89
FEDIHHYREQ
99

IKRVKDSEDV
109
PMVLVGNKCD
119
LPSRTVDTKQ
129
AQDLARSYGI
139
PFIETSAKTR
149

QGVDDAFYTL
159
VREIRKHKEK
169
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
Residue
Distance (Å)
LYS5
3.861
LEU6
3.787
VAL7
3.541
GLU37
4.304
ASP38
4.980
SER39
3.474
Residue
Distance (Å)
ASP54
2.841
ILE55
4.470
LEU56
3.604
TYR71
3.768
THR74
3.870
GLY75
4.022
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 [4]
PDB Sequence
GMTEYKLVVV
9
GACGVGKSAL
19
TIQLIQNHFV
29
DEYDPTIEDS
39
YRKQVVIDGE
49

TSLLDILDTA
59
GQEEYSAMRD
69
QYMRTGEGFL
79
LVFAINNTKS
89
FEDIHHYREQ
99

IKRVKDSEDV
109
PMVLVGNKSD
119
LPSRTVDTKQ
129
AQDLARSYGI
139
PFIETSAKTR
149

QGVDDAFYTL
159
VREIRKHKEK
169
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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
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
Residue
Distance (Å)
GLU63
3.951
TYR64
3.533
SER65
3.376
ARG68
3.205
ASP69
2.859
MET72
3.438
HIS95
3.514
TYR96
3.365
GLN99
3.556
ILE100
4.333
ARG102
3.767
VAL103
4.362
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 [5]
PDB Sequence
MTEYKLVVVG
10
ACGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

SLLDILDTAG
60
QEEYSAMRDQ
70
YMRTGEGFLL
80
VFAINNTKSF
90
EDIHHYREQI
100

KRVKDSEDVP
110
MVLVGNKSDL
120
PSRTVDTKQA
130
QDLARSYGIP
140
FIETSAKTRQ
150

GVDDAFYTLV
160
REIRKHKEK
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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
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
Residue
Distance (Å)
GLU63
3.991
TYR64
4.701
ARG68
3.091
ASP69
3.622
MET72
3.597
ASP92
4.720
HIS95
3.364
TYR96
3.335
GLN99
3.714
ILE100
3.949
ARG102
4.205
VAL103
3.936
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 [5]
PDB Sequence
MTEYKLVVVG
10
ACGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

SLLDILDTAG
60
RDQYMRTGEG
77
FLLVFAINNT
87
KSFEDIHHYR
97
EQIKRVKDSE
107

DVPMVLVGNK
117
SDLPSRTVDT
127
KQAQDLARSY
137
GIPFIETSAK
147
TRQGVDDAFY
157

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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
VAL9
3.234
GLY10
3.546
ALA11
4.650
CYS12
1.804
GLY13
4.482
LYS16
2.848
PRO34
3.323
THR58
3.700
ALA59
3.420
Residue
Distance (Å)
GLY60
3.356
ARG68
3.238
MET72
3.650
HIS95
3.761
TYR96
3.270
GLN99
3.498
ILE100
3.645
VAL103
4.331
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 [6]
PDB Sequence
GMTEYKLVVV
9
GACGVGKSAL
19
TIQLIQNHFV
29
DEYDPTIEDS
39
YRKQVVIDGE
49

TSLLDILDTA
59
GQAMRDQYMR
73
TGEGFLLVFA
83
INNTKSFEDI
93
HHYREQIKRV
103

KDSEDVPMVL
113
VGNKSDLPSR
123
TVDTKQAQDL
133
ARSYGIPFIE
143
TSAKTRQGVD
153

DAFYTLVREI
163
RKHKE
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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
VAL9
3.651
GLY10
3.436
ALA11
4.358
CYS12
1.812
GLY13
4.710
LYS16
2.821
PRO34
3.457
THR58
3.591
ALA59
3.424
GLY60
2.633
GLN61
3.715
Residue
Distance (Å)
ARG68
3.412
TYR71
3.762
MET72
3.214
LYS88
4.892
ASP92
3.507
HIS95
3.314
TYR96
2.798
GLN99
3.665
ILE100
3.420
ARG102
4.879
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 [7]
PDB Sequence
GMTEYKLVVV
9
GACGVGKSAL
19
TIQLIQNHFV
29
DEYDPTIEDS
39
YRKQVVIDGE
49

TSLLDILDTA
59
GQEEYSAMRD
69
QYMRTGEGFL
79
LVFAINNTKS
89
FEDIHHYREQ
99

IKRVKDVPMV
112
LVGNKSDLPS
122
RTVDTKQAQD
132
LARSYGIPFI
142
ETSAKTRQGV
152

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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
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
Residue
Distance (Å)
GLU62
3.628
GLU63
3.223
ARG68
3.156
ASP69
4.280
MET72
3.277
ASP92
4.708
HIS95
3.551
TYR96
3.270
GLN99
3.507
ILE100
4.138
VAL103
3.360
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 [6]
PDB Sequence
GMTEYKLVVV
9
GACGVGKSAL
19
TIQLIQNHFV
29
DEYDPTIEDS
39
YRKQVVIDGE
49

TSLLDILDTA
59
GQEEYSAMRD
69
QYMRTGEGFL
79
LVFAINNTKS
89
FEDIHHYREQ
99

IKRVKDSEDV
109
PMVLVGNKSD
119
LPSRTVDTKQ
129
AQDLARSYGI
139
PFIETSAKTR
149

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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
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
Residue
Distance (Å)
GLU62
4.343
GLU63
3.561
TYR64
3.780
ARG68
3.276
ASP69
4.051
MET72
4.284
PHE78
4.875
TYR96
3.082
GLN99
3.294
ILE100
3.478
ARG102
3.648
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 [6]
PDB Sequence
TEYKLVVVGA
11
CGVGKSALTI
21
QLIQNHFVDE
31
YDPTIEDSYR
41
KQVVIDGETS
51

LLDILDTAGQ
61
EEYSAMRDQY
71
MRTGEGFLLV
81
FAINNTKSFE
91
DIHHYREQIK
101

RVKDSEDVPM
111
VLVGNKSDLP
121
SRTVDTKQAQ
131
DLARSYGIPF
141
IETSAKTRQG
151

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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
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
Residue
Distance (Å)
TYR64
4.072
SER65
4.813
ARG68
4.493
ASP69
4.600
MET72
3.435
PHE78
4.918
ASP92
3.362
HIS95
3.562
TYR96
2.687
GLN99
3.546
ILE100
3.647
ARG102
3.937
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 [6]
PDB Sequence
MTEYKLVVVG
10
ACGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

SLLDILDTAG
60
QEEYSAMRDQ
70
YMRTGEGFLL
80
VFAINNTKSF
90
EDIHHYREQI
100

KRVKDSEDVP
110
MVLVGNKSDL
120
PSRTVDTKQA
130
QDLARSYGIP
140
FIETSAKTRQ
150

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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
VAL7
4.383
VAL9
3.952
GLY10
3.548
ALA11
4.089
CYS12
1.810
GLY13
4.058
LYS16
3.048
PRO34
3.432
THR58
3.883
ALA59
3.549
Residue
Distance (Å)
GLY60
4.156
GLU62
3.916
ARG68
3.437
TYR71
4.052
MET72
3.326
ASP92
4.651
HIS95
3.352
TYR96
2.634
GLN99
3.571
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 [8]
PDB Sequence
STEYKLVVVG
10
ACGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

CLLDILDTAG
60
QEEYSAMRDQ
70
YMRTGEGFLC
80
VFAINNTKSF
90
EDIHHYREQI
100

KRVKDSEDVP
110
MVLVGNKCDL
120
PSRTVDTKQA
130
QDLARSYGIP
140
FIETSAKTRQ
150

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
Residue
Distance (Å)
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
Residue
Distance (Å)
GLU63
3.994
TYR64
3.347
ARG68
3.614
ASP69
2.899
MET72
3.443
HIS95
2.764
TYR96
3.325
GLN99
3.446
ILE100
3.896
ARG102
3.519
VAL103
3.710
Click to View More Binding Site Information of This Target and Ligand Pair
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 [1]
PDB Sequence
TEYKLVVVGA
11
CGVGKSALTI
21
QLIQNHFVDE
31
YDPTIEDSYR
41
KQVVIDGETC
51

LLDILDTAGQ
61
EEYSAMRDQY
71
MRTGEGFLCV
81
FAINNTKSFE
91
DIHHYREQIK
101

RVKDSEDVPM
111
VLVGNKSDLP
121
SRTVDTKQAQ
131
DLARSYGIPF
141
IETSAKTRQG
151

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
Residue
Distance (Å)
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
Residue
Distance (Å)
ASP69
2.834
MET72
3.653
PHE78
4.384
LYS88
4.856
ASP92
3.797
HIS95
3.199
TYR96
3.502
GLN99
3.733
ILE100
3.829
ARG102
3.862
VAL103
3.530
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 [9]
PDB Sequence
GMTEYKLVVV
9
GACGVGKSAL
19
TIQLIQNHFV
29
DEYDPTIEDS
39
YRKQVVIDGE
49

TSLLDILDTA
59
GQEEYSAMRD
69
QYMRTGEGFL
79
LVFAINNTKS
89
FEDIHHYREQ
99

IKRVKDSEDV
109
PMVLVGNKSD
119
LPSRTVDTKQ
129
AQDLARSYGI
139
PFIETSAKTR
149

QGVDDAFYTL
159
VREIRKHKEK
169
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
Residue
Distance (Å)
VAL8
4.888
VAL9
3.107
GLY10
2.862
ALA11
4.400
CYS12
1.726
GLY13
3.981
LYS16
2.877
PRO34
3.550
THR58
3.501
ALA59
3.843
Residue
Distance (Å)
GLY60
3.390
GLN61
3.820
GLU62
3.413
ARG68
3.584
ASP69
4.299
MET72
3.808
TYR96
3.252
GLN99
3.335
ILE100
3.570
VAL103
3.491
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 [10]
PDB Sequence
GMTEYKLVVV
9
GACGVGKSAL
19
TIQLIQNHFV
29
DEYDPTIEDS
39
YRKQVVIDGE
49

TSLLDILDTA
59
GQEEYSAMRD
69
QYMRTGEGFL
79
LVFAINNTKS
89
FEDIHHYREQ
99

IKRVKDSEDV
109
PMVLVGNKSD
119
LPSRTVDTKQ
129
AQDLARSYGI
139
PFIETSAKTR
149

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
Residue
Distance (Å)
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
Residue
Distance (Å)
GLU63
4.543
ARG68
3.584
ASP69
4.179
MET72
3.608
PHE78
4.624
HIS95
3.020
TYR96
3.398
GLN99
3.195
ILE100
3.700
ARG102
4.392
VAL103
3.812
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 [11]
PDB Sequence
GMTEYKLVVV
9
GACGVGKSAL
19
TIQLIQNHFV
29
DEYDPTIEDS
39
YRKQVVIDGE
49

TSLLDILDTA
59
GQEEYSAMRD
69
QYMRTGEGFL
79
LVFAINNTKS
89
FEDIHHYREQ
99

IKRVKDVPMV
112
LVGNKSDLPS
122
RTVDTKQAQD
132
LARSYGIPFI
142
ETSAKTRQGV
152

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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
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
Residue
Distance (Å)
GLN61
4.328
GLU62
2.956
GLU63
3.626
TYR64
4.407
SER65
4.405
ARG68
3.697
ASP69
2.745
MET72
3.390
TYR96
3.744
GLN99
3.242
VAL103
4.700
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 [12]
PDB Sequence
MTEYKLVVVG
10
ACGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

SLLDILDTAG
60
QEEYSAMRDQ
70
YMRTGEGFLL
80
VFAINNTKSF
90
EDIHHYREQI
100

KRVKDSEDVP
110
MVLVGNKSDL
120
PSRTVDTKQA
130
QDLARSYGIP
140
FIETSAKTRQ
150

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
Residue
Distance (Å)
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
Residue
Distance (Å)
GLU63
3.108
TYR64
3.716
SER65
4.304
ARG68
2.876
ASP69
2.641
MET72
3.712
TYR96
3.569
GLN99
3.544
ILE100
3.769
ARG102
4.229
VAL103
3.531
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 [13]
PDB Sequence
GMTEYKLVVV
9
GACGVGKSAL
19
TIQLIQNHFV
29
DEYDPTIEDS
39
YRKQVVIDGE
49

TSLLDILDTA
59
GQEEYSAMRD
69
QYMRTGEGFL
79
LVFAINNTKS
89
FEDIHHYREQ
99

IKRVKDSEDV
109
PMVLVGNKSD
119
LPSRTVDTKQ
129
AQDLARSYGI
139
PFIETSAKTR
149

QGVDDAFYTL
159
IREIRKHKEK
169
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
Residue
Distance (Å)
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
Residue
Distance (Å)
TYR64
3.347
SER65
4.186
ARG68
3.486
ASP69
2.508
MET72
3.289
PHE78
4.607
HIS95
2.821
TYR96
3.233
GLN99
3.248
ILE100
3.737
ARG102
4.711
VAL103
3.697
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 [14]
PDB Sequence
MTEYKLVVVG
10
ACGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

SLLDILDTAG
60
QEEYSAMRDQ
70
YMRTGEGFLL
80
VFAINNTKSF
90
EDIHHYREQI
100

KRVKDSEDVP
110
MVLVGNKSDL
120
PSRTVDTKQA
130
QDLARSYGIP
140
FIETSAKTRQ
150

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
Residue
Distance (Å)
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
Residue
Distance (Å)
GLU62
3.661
GLU63
4.642
ARG68
3.261
ASP69
3.738
MET72
3.457
HIS95
2.973
TYR96
3.248
GLN99
3.365
ILE100
3.745
ARG102
3.796
VAL103
3.686
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 [15]
PDB Sequence
GMTEYKLVVV
9
GACGVGKSAL
19
TIQLIQNHFV
29
DEYDPTIEDS
39
YRKQVVIDGE
49

TSLLDILDTA
59
GQEEYSAMRD
69
QYMRTGEGFL
79
LVFAINNTKS
89
FEDIHHYREQ
99

IKRVKDSEDV
109
PMVLVGNKSD
119
LPSRTVDTKQ
129
AQDLARSYGI
139
PFIETSAKTR
149

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
Residue
Distance (Å)
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
Residue
Distance (Å)
GLU62
3.650
GLU63
3.127
TYR64
3.320
SER65
3.913
ARG68
2.831
ASP69
2.655
MET72
3.597
PHE78
4.351
TYR96
3.540
GLN99
3.692
ILE100
3.762
ARG102
4.377
VAL103
3.608
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 [12]
PDB Sequence
MTEYKLVVVG
10
ACGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

SLLDILDTAG
60
QEEYSAMRDQ
70
YMRTGEGFLL
80
VFAINNTKSF
90
EDIHHYREQI
100

KRVKDSEDVP
110
MVLVGNKSDL
120
PSRTVDTKQA
130
QDLARSYGIP
140
FIETSAKTRQ
150

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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
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
Residue
Distance (Å)
GLU63
4.739
ARG68
3.418
ASP69
3.939
MET72
3.589
PHE78
4.962
HIS95
3.032
TYR96
3.311
GLN99
3.477
ILE100
3.750
ARG102
3.956
VAL103
3.870
Click to View More Binding Site Information of This Target and Ligand Pair
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 [2]
PDB Sequence
MTEYKLVVVG
10
ACGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

SLLDILDTAG
60
QEEYSAMRDQ
70
YMRTGEGFLL
80
VFAINNTKSF
90
EDIHHYREQI
100

KRVKDSEDVP
110
MVLVGNKSDL
120
PSRTVDTKQA
130
QDLARSYGIP
140
FIETSAKTRQ
150

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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
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
Residue
Distance (Å)
GLY60
2.228
GLN61
2.835
GLU62
2.270
GLU63
3.818
ARG68
2.788
TYR71
3.257
MET72
2.266
PHE78
3.563
TYR96
2.548
ARG97
4.912
GLN99
3.230
ILE100
2.761
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 [2]
PDB Sequence
MTEYKLVVVG
10
ACGVGKSALT
20
IQLIQNHFVD
30
EDSYRKQVVI
46
DGETSLLDIL
56

DTAGQESAMR
68
DQYMRTGEGF
78
LLVFAINNTK
88
SFEDIHHYRE
98
QIKRVKDSED
108

VPMVLVGNKS
118
DLPSRTVDTK
128
QAQDLARSYG
138
IPFIETSAKT
148
RQGVDDAFYT
158

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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
CYS12
1.825
GLY13
4.370
LYS16
4.819
Residue
Distance (Å)
ALA59
4.326
GLU62
4.576
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 [11]
PDB Sequence
MTEYKLVVVG
10
ACGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

SLLDILDTAG
60
QEEYSAMRDQ
70
YMRTGEGFLL
80
VFAINNTKSF
90
EDIHHYREQI
100

KRVKDSEDVP
110
MVLVGNKSDL
120
PSRTVDTKQA
130
QDLARSYGIP
140
FIETSAKTRQ
150

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
Residue
Distance (Å)
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
Residue
Distance (Å)
GLU63
3.384
TYR64
3.507
SER65
3.148
ARG68
3.329
ASP69
2.507
MET72
3.526
TYR96
3.234
GLN99
3.449
ILE100
3.749
ARG102
3.924
VAL103
3.715
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 [9]
PDB Sequence
GMTEYKLVVV
9
GACGVGKSAL
19
TIQLIQNHFV
29
DEYDPTIEDS
39
YRKQVVIDGE
49

TSLLDILDTA
59
GQEEYSAMRD
69
QYMRTGEGFL
79
LVFAINNTKS
89
FEDIHHYREQ
99

IKRVKDSEDV
109
PMVLVGNKSD
119
LPSRTVDTKQ
129
AQDLARSYGI
139
PFIETSAKTR
149

QGVDDAFYTL
159
VREIRKHKEK
169
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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
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
Residue
Distance (Å)
GLN61
3.470
GLU62
3.108
GLU63
4.717
ARG68
3.727
ASP69
4.462
MET72
3.268
PHE78
4.916
TYR96
3.194
GLN99
3.192
ILE100
3.494
VAL103
3.028
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 [16]
PDB Sequence
GMTEYKLVVV
9
GACGVGKSAL
19
TIQLIQNHFV
29
DEYDPTIEDS
39
YRKQVVIDGE
49

TSLLDILDTA
59
GQEEYSAMRD
69
QYMRTGEGFL
79
LVFAINNTKS
89
FEDIHHYREQ
99

IKRVKDSEDV
109
PMVLVGNKSD
119
LPSRTVDTKQ
129
AQDLARSYGI
139
PFIETSAKTR
149

QGVDDAFYTL
159
VREIRKHKEK
169
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
Residue
Distance (Å)
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
Residue
Distance (Å)
TYR64
3.507
ARG68
3.302
ASP69
3.531
MET72
3.362
PHE78
4.877
HIS95
2.986
TYR96
2.975
GLN99
3.428
ILE100
3.223
ARG102
3.768
VAL103
3.456
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 [17]
PDB Sequence
GMTEYKLVVV
9
GACGVGKSAL
19
TIQLIQNHFV
29
DEYDPTIEDS
39
YRKQVVIDGE
49

TSLLDILDTA
59
GQEEYSAMRD
69
QYMRTGEGFL
79
LVFAINNTKS
89
FEDIHHYREQ
99

IKRVKDSEDV
109
PMVLVGNKSD
119
LPSRTVDTKQ
129
AQDLARSYGI
139
PFIETSAKTR
149

QGVDDAFYTL
159
VREIRKHKEK
169
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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
VAL9
3.392
GLY10
3.268
ALA11
4.006
CYS12
1.614
GLY13
4.167
LYS16
2.806
PRO34
3.579
GLU37
4.985
THR58
3.544
ALA59
3.182
Residue
Distance (Å)
GLY60
2.953
GLN61
4.251
GLU62
3.437
ARG68
3.263
MET72
3.671
HIS95
2.854
TYR96
3.224
GLN99
3.282
ILE100
3.850
VAL103
3.756
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 [18]
PDB Sequence
GMTEYKLVVV
9
GACGVGKSAL
19
TIQLIQNHFV
29
DEYDPTIEDS
39
YRKQVVIDGE
49

TSLLDILDTA
59
GQEEYSAMRD
69
QYMRTGEGFL
79
LVFAINNTKS
89
FEDIHHYREQ
99

IKRVKDSEDV
109
PMVLVGNKSD
119
LPSRTVDTKQ
129
AQDLARSYGI
139
PFIETSAKTR
149

QGVDDAFYTL
159
VREIRKHKEK
169
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
Residue
Distance (Å)
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
Residue
Distance (Å)
GLU63
3.050
TYR64
2.781
SER65
4.347
ARG68
2.524
ASP69
1.945
MET72
2.768
PHE78
4.948
HIS95
2.799
TYR96
2.389
GLN99
2.345
ILE100
2.460
ARG102
3.016
VAL103
2.530
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 [19]
PDB Sequence
MTEYKLVVVG
10
ACGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

SLLDILDTAG
60
QEEYSAMRDQ
70
YMRTGEGFLL
80
VFAINNTKSF
90
EDIHHYREQI
100

KRVKDSEDVP
110
MVLVGNKSDL
120
PSRTVDTKQA
130
QDLARSYGIP
140
FIETSAKTRQ
150

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
Residue
Distance (Å)
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
Residue
Distance (Å)
SER65
3.912
ARG68
3.594
ASP69
2.581
MET72
3.452
PHE78
4.913
LYS88
3.994
ASP92
3.461
HIS95
2.823
TYR96
3.201
GLN99
3.524
ILE100
3.595
ARG102
3.757
VAL103
3.711
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 [18]
PDB Sequence
TEYKLVVVGA
11
CGVGKSALTI
21
QLIQNHFVDE
31
YDPTIEDSYR
41
KQVVIDGETS
51

LLDILDTAGQ
61
EEYSAMRDQY
71
MRTGEGFLLV
81
FAINNTKSFE
91
DIHHYREQIK
101

RVKDSEDVPM
111
VLVGNKSDLP
121
SRTVDTKQAQ
131
DLARSYGIPF
141
IETSAKTRQG
151

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
Residue
Distance (Å)
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
Residue
Distance (Å)
TYR64
2.642
SER65
3.400
ARG68
2.216
ASP69
1.743
MET72
3.015
PHE78
4.126
HIS95
3.067
TYR96
2.187
GLN99
2.873
ILE100
2.422
ARG102
2.684
VAL103
2.045
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 [20]
PDB Sequence
GMTEYKLVVV
9
GACGVGKSAL
19
TIQLIQNHFV
29
DEYDPTIEDS
39
YRKQVVIDGE
49

TSLLDILDTA
59
GQEMRDQYMR
73
TGEGFLLVFA
83
INNTKSFEDI
93
HHYREQIKRV
103

KDSEDVPMVL
113
VGNKSDLPSR
123
TVDTKQAQDL
133
ARSYGIPFIE
143
TSAKTRQGVD
153

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
Residue
Distance (Å)
CYS12
1.777
GLY13
2.477
VAL14
4.847
Residue
Distance (Å)
PRO34
4.827
ASN86
2.200
LYS117
4.412
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 [3]
PDB Sequence
MTEYKLVVVG
10
ACGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

CLLDILDTAG
60
QEEYSAMRDQ
70
YMRTGEGFLC
80
VFAINNTKSF
90
EDIHHYREQI
100

KRVKDSEDVP
110
MVLVGNKCDL
120
PSRTVDTKQA
130
QDLARSYGIP
140
FIETSAKTRQ
150

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
Residue
Distance (Å)
CYS12
1.764
PRO34
3.313
THR35
3.411
ALA59
2.940
GLY60
4.692
GLU62
2.885
GLU63
3.618
TYR64
3.400
Residue
Distance (Å)
MET67
3.741
CYS118
1.760
ASP119
3.984
GLU143
4.587
THR144
4.796
SER145
4.356
GLN150
3.007
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 [21]
PDB Sequence
MTEYKLVVVG
10
ACGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

CLLDILDTAG
60
QEMRDQYMRT
74
GEGFLCVFAI
84
NNTKSFEDIH
94
HYREQIKRVK
104

DSEDVPMVLV
114
GNKSDLPSRT
124
VDTKQAQDLA
134
RSYGIPFIET
144
SAKTRQGVDD
154

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
Residue
Distance (Å)
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
Residue
Distance (Å)
ARG68
3.428
ASP69
3.033
MET72
3.456
LYS88
4.840
ASP92
3.517
HIS95
2.871
TYR96
3.307
GLN99
3.433
ILE100
3.954
ARG102
4.309
VAL103
3.432
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 [19]
PDB Sequence
TEYKLVVVGA
11
CGVGKSALTI
21
QLIQNHFVDE
31
YDPTIEDSYR
41
KQVVIDGETS
51

LLDILDTAGQ
61
EEYSAMRDQY
71
MRTGEGFLLV
81
FAINNTKSFE
91
DIHHYREQIK
101

RVKDSEDVPM
111
VLVGNKSDLP
121
SRTVDTKQAQ
131
DLARSYGIPF
141
IETSAKTRQG
151

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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
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
Residue
Distance (Å)
GLU63
3.634
TYR64
3.462
ARG68
3.568
ASP69
3.392
MET72
3.324
PHE78
4.803
HIS95
2.820
TYR96
3.006
GLN99
3.594
ILE100
3.571
ARG102
3.655
VAL103
3.872
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 [21]
PDB Sequence
MTEYKLVVVG
10
ACGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

CLLDILDTAG
60
QEEYSAMRDQ
70
YMRTGEGFLC
80
VFAINNTKSF
90
EDIHHYREQI
100

KRVKDSEDVP
110
MVLVGNKSDL
120
PSRTVDTKQA
130
QDLARSYGIP
140
FIETSAKTRQ
150

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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
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
Residue
Distance (Å)
SER65
3.497
ARG68
3.197
ASP69
2.741
MET72
3.522
LYS88
4.752
ASP92
3.822
HIS95
2.865
TYR96
3.288
GLN99
3.557
ILE100
3.983
ARG102
3.836
VAL103
3.626
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 [22]
PDB Sequence
GMTEYKLVVV
9
GACGVGKSAL
19
TIQLIQNHFV
29
DEYDPTIEDS
39
YRKQVVIDGE
49

TCLLDILDTA
59
GQEEYSAMRD
69
QYMRTGEGFL
79
CVFAINNTKS
89
FEDIHHYREQ
99

IKRVKDSEDV
109
PMVLVGNKCD
119
LPSRTVDTKQ
129
AQDLARSYGI
139
PFIETSAKTR
149

QGVDDAFYTL
159
VREIRKHKEK
169
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
Residue
Distance (Å)
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
Residue
Distance (Å)
PRO34
2.504
THR35
4.725
ILE36
4.832
ASP57
4.397
THR58
3.946
ALA59
3.186
GLY60
4.281
ASN116
3.063
LYS117
3.132
CYS118
4.877
ASP119
2.825
LEU120
3.597
THR144
4.624
SER145
3.406
ALA146
2.761
LYS147
3.584
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 [2]
PDB Sequence
TEYKLVVVGA
11
CGVGKSALTI
21
QLIQNHFVDE
31
YDPTIEDSYR
41
KQVVIDGETS
51

LLDILDTAGQ
61
EEYSAMRDQY
71
MRTGEGFLLV
81
FAINNTKSFE
91
DIHHYREQIK
101

RVKDSEDVPM
111
VLVGNKSDLP
121
SRTVDTKQAQ
131
DLARSYGIPF
141
IETSAKTRQG
151

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
Residue
Distance (Å)
VAL7
4.011
VAL8
3.970
VAL9
3.483
GLY10
3.209
ALA11
4.002
CYS12
1.831
GLY13
4.721
LYS16
4.604
THR58
3.276
Residue
Distance (Å)
GLY60
4.817
GLU62
2.942
GLU63
3.317
ARG68
3.218
TYR71
3.515
MET72
3.504
TYR96
3.259
GLN99
3.153
ILE100
3.938
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 [23]
PDB Sequence
MTEYKLVVVG
10
ACGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

SLLDILDTAG
60
QEEYSAMRDQ
70
YMRTGEGFLL
80
VFAINNTKSF
90
EDIHHYREQI
100

KRVKDSEDVP
110
MVLVGNKSDL
120
PSRTVDTKQA
130
QDLARSYGIP
140
FIETSAKTRQ
150

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
Residue
Distance (Å)
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
Residue
Distance (Å)
GLU63
3.318
TYR64
2.706
ARG68
2.790
ASP69
3.152
MET72
2.719
PHE78
3.934
ASP92
3.659
HIS95
2.062
TYR96
2.696
GLN99
3.131
ILE100
3.233
ARG102
3.152
VAL103
2.916
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 [11]
PDB Sequence
MTEYKLVVVG
10
ACGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

SLLDILDTAG
60
QEEYSAMRDQ
70
YMRTGEGFLL
80
VFAINNTKSF
90
EDIHHYREQI
100

KRVKDSEDVP
110
MVLVGNKSDL
120
PSRTVDTKQA
130
QDLARSYGIP
140
FIETSAKTRQ
150

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
Residue
Distance (Å)
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
Residue
Distance (Å)
GLU63
3.801
TYR64
4.022
SER65
3.694
ARG68
3.543
ASP69
2.478
MET72
3.612
HIS95
3.283
TYR96
3.455
GLN99
3.500
ILE100
4.050
ARG102
3.448
VAL103
3.920
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 [3]
PDB Sequence
MTEYKLVVVG
10
ACGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

CLLDILDTAG
60
QEEYMRDQYM
72
RTGEGFLCVF
82
AINNTKSFED
92
IHHYREQIKR
102

VKDSEDVPMV
112
LVGNKCDLPS
122
RTVDTKQAQD
132
LARSYGIPFI
142
ETSAKTRQGV
152

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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
CYS12
1.747
GLY13
3.724
LYS16
4.482
PRO34
2.492
THR35
3.772
Residue
Distance (Å)
ALA59
2.430
GLY60
3.986
GLN61
4.136
TYR64
2.849
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 [23]
PDB Sequence
MTEYKLVVVG
10
ACGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

SLLDILDTAG
60
QEEYSAMRDQ
70
YMRTGEGFLL
80
VFAINNTKSF
90
EDIHHYREQI
100

KRVKDSEDVP
110
MVLVGNKSDL
120
PSRTVDTKQA
130
QDLARSYGIP
140
FIETSAKTRQ
150

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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
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
Residue
Distance (Å)
TYR64
3.594
ARG68
3.362
ASP69
3.216
MET72
3.589
PHE78
4.521
LYS88
4.812
ASP92
3.790
HIS95
2.814
TYR96
3.228
GLN99
3.577
ILE100
3.694
ARG102
3.593
VAL103
3.488
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 [3]
PDB Sequence
MTEYKLVVVG
10
ACGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

CLLDILDTAG
60
QEEYSAMRDQ
70
YMRTGEGFLC
80
VFAINNTKSF
90
EDIHHYREQI
100

KRVKDSEDVP
110
MVLVGNKCDL
120
PSRTVDTKQA
130
QDLARSYGIP
140
FIETSAKTRQ
150

GVDDAFYTLV
160
REIRKHK
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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
CYS12
1.866
SER17
3.331
THR20
3.610
ILE21
3.558
GLN25
4.043
TYR32
3.424
ASP33
4.767
ILE36
3.612
Residue
Distance (Å)
GLU37
3.332
ASP38
4.590
SER39
4.475
TYR40
2.790
ASP57
3.341
ALA59
3.276
GLY60
3.203
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 [23]
PDB Sequence
MTEYKLVVVG
10
ACGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

SLLDILDTAG
60
QEEYSAMRDQ
70
YMRTGEGFLL
80
VFAINNTKSF
90
EDIHHYREQI
100

KRVKDSEDVP
110
MVLVGNKSDL
120
PSRTVDTKQA
130
QDLARSYGIP
140
FIETSAKTRQ
150

GVDDAFYTLV
160
REIRKHK
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
Residue
Distance (Å)
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
Residue
Distance (Å)
TYR64
2.730
ARG68
3.247
ASP69
3.380
MET72
2.741
PHE78
4.582
ASP92
3.838
HIS95
2.085
TYR96
2.443
GLN99
2.845
ILE100
2.937
ARG102
3.363
VAL103
3.056
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 [10]
PDB Sequence
GMTEYKLVVV
9
GACGVGKSAL
19
TIQLIQNHFV
29
DEYDPTIEDS
39
YRKQVVIDGE
49

TSLLDILDTA
59
GQEEYSAMRD
69
QYMRTGEGFL
79
LVFAINNTKS
89
FEDIHHYREQ
99

IKRVKDSEDV
109
PMVLVGNKSD
119
LPSRTVDTKQ
129
AQDLARSYGI
139
PFIETSAKTR
149

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
Residue
Distance (Å)
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
Residue
Distance (Å)
TYR64
3.511
SER65
3.285
ARG68
2.958
ASP69
2.653
TYR71
4.609
MET72
3.169
HIS95
3.000
TYR96
3.348
GLN99
3.607
ILE100
4.101
ARG102
3.758
VAL103
4.043
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 [24]
PDB Sequence
MTEYKLVVVG
10
ACGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

CLLDILDTAG
60
QEEYSAMRDQ
70
YMRTGEGFLC
80
VFAINNTKSF
90
EDIHHYREQI
100

KRVKDSEDVP
110
MVLVGNKCDL
120
PSRTVDTKQA
130
QDLARSYGIP
140
FIETSAKTRQ
150

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
Residue
Distance (Å)
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
Residue
Distance (Å)
SER65
4.644
ARG68
3.274
ASP69
2.509
MET72
3.672
PHE78
4.153
LYS88
4.828
ASP92
3.142
HIS95
3.330
TYR96
3.013
GLN99
3.679
ILE100
3.578
ARG102
3.727
VAL103
4.031
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 [8]
PDB Sequence
MTEYKLVVVG
10
ACGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

CLLDILDTAG
60
QEEYSAMRDQ
70
YMRTGEGFLC
80
VFAINNTKSF
90
EDIHHYREQI
100

KRVKDSEDVP
110
MVLVGNKCDL
120
PSRTVDTKQA
130
QDLARSYGIP
140
FIETSAKTRQ
150

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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
VAL9
3.924
THR58
4.363
GLN61
4.539
GLU62
3.013
GLU63
3.159
TYR64
3.289
SER65
4.211
ARG68
3.542
Residue
Distance (Å)
ASP69
2.940
MET72
3.757
PHE78
4.748
TYR96
3.772
GLN99
3.555
ILE100
3.897
ARG102
3.585
VAL103
3.605
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 [24]
PDB Sequence
GMTEYKLVVV
9
GACGVGKSAL
19
TIQLIQNHFV
29
DEYDPTIEDS
39
YRKQVVIDGE
49

TCLLDILDTA
59
GQEEYSAMRD
69
QYMRTGEGFL
79
CVFAINNTKS
89
FEDIHHYREQ
99

IKRVKDSEDV
109
PMVLVGNKCD
119
LPSRTVDTKQ
129
AQDLARSYGI
139
PFIETSAKTR
149

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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
VAL9
3.482
GLY10
3.317
ALA11
4.312
CYS12
1.602
GLY13
4.470
LYS16
2.779
PRO34
3.727
THR58
3.722
ALA59
3.062
GLY60
3.667
Residue
Distance (Å)
GLN61
4.054
ARG68
3.986
MET72
3.741
PHE78
4.988
ASP92
4.243
HIS95
3.138
TYR96
3.259
GLN99
3.827
ILE100
4.279
VAL103
3.305
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 [1]
PDB Sequence
MTEYKLVVVG
10
ACGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

CLLDILDTAG
60
QEEYSAMRDQ
70
YMRTGEGFLC
80
VFAINNTKSF
90
EDIHHYREQI
100

KRVKDSEDVP
110
MVLVGNKSDL
120
PSRTVDTKQA
130
QDLARSYGIP
140
FIETSAKTRQ
150

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
Residue
Distance (Å)
VAL9
3.798
THR58
4.454
GLN61
4.809
GLU62
3.423
GLU63
2.802
TYR64
3.330
SER65
4.710
ARG68
3.469
Residue
Distance (Å)
ASP69
2.848
MET72
3.749
PHE78
4.073
TYR96
3.931
GLN99
3.808
ILE100
3.630
ARG102
4.024
VAL103
3.526
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 [25]
PDB Sequence
GMTEYKLVVV
9
GACGVGKSAL
19
TIQLIQNHFV
29
DEYDDSYRKQ
43
VVIDGETCLL
53

DILDTAGQER
68
DQYMRTGEGF
78
LCVFAINNTK
88
SFEDIHHYRE
98
QIKRVKDSED
108

VPMVLVGNKC
118
DLPSRTVDTK
128
QAQDLARSYG
138
IPFIETSAKT
148
RQGVDDAFYT
158

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
Residue
Distance (Å)
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
Residue
Distance (Å)
TYR32
4.149
ASP33
3.974
THR58
4.255
ALA59
4.932
GLY60
4.879
ASN116
3.106
LYS117
2.903
ASP119
1.297
LEU120
3.645
THR144
4.924
SER145
2.382
ALA146
1.301
LYS147
2.990
References  Top
REF 1 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 2 K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions. Nature. 2013 Nov 28;503(7477):548-51.
REF 3 KRAS G12C fragment screening renders new binding pockets. Small GTPases. 2022 Jan;13(1):225-238.
REF 4 Modeling receptor flexibility in the structure-based design of KRAS(G12C) inhibitors. J Comput Aided Mol Des. 2022 Aug;36(8):591-604.
REF 5 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 6 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 7 The clinical KRAS(G12C) inhibitor AMG 510 drives anti-tumour immunity. Nature. 2019 Nov;575(7781):217-223.
REF 8 Conformation-locking antibodies for the discovery and characterization of KRAS inhibitors. Nat Biotechnol. 2022 May;40(5):769-778.
REF 9 Computationally Empowered Workflow Identifies Novel Covalent Allosteric Binders for KRAS(G12C). ChemMedChem. 2020 May 19;15(10):827-832.
REF 10 Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS(G12C). J Med Chem. 2022 May 12;65(9):6940-6952.
REF 11 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.
REF 12 The reactivity-driven biochemical mechanism of covalent KRAS(G12C) inhibitors. Nat Struct Mol Biol. 2018 Jun;25(6):454-462.
REF 13 Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRAS(G12C). J Med Chem. 2020 May 14;63(9):4468-4483.
REF 14 Targeting KRAS Mutant Cancers with a Covalent G12C-Specific Inhibitor. Cell. 2018 Jan 25;172(3):578-589.e17.
REF 15 Selective Inhibition of Oncogenic KRAS Output with Small Molecules Targeting the Inactive State. Cancer Discov. 2016 Mar;6(3):316-29.
REF 16 Co-crystal Structure of KRAS (G12C) covalently bound with Quinazoline based inhibitor JBI739
REF 17 Co-crystal Structure of KRAS (G12C) covalently bound with Quinazoline based inhibitor JBI484
REF 18 Expanding the Scope of Electrophiles Capable of Targeting K-Ras Oncogenes. Biochemistry. 2017 Jun 27;56(25):3178-3183.
REF 19 Discovery of Tetrahydropyridopyrimidines as Irreversible Covalent Inhibitors of KRAS-G12C with In Vivo Activity. ACS Med Chem Lett. 2018 Nov 7;9(12):1230-1234.
REF 20 Novel K-Ras G12C Switch-II Covalent Binders Destabilize Ras and Accelerate Nucleotide Exchange. J Chem Inf Model. 2018 Feb 26;58(2):464-471.
REF 21 Discovery and biological evaluation of 1-{2,7-diazaspiro[3.5]nonan-2-yl}prop-2-en-1-one derivatives as covalent inhibitors of KRAS G12C with favorable metabolic stability and anti-tumor activity. Bioorg Med Chem. 2022 Oct 1;71:116949.
REF 22 In situ selectivity profiling and crystal structure of SML-8-73-1, an active site inhibitor of oncogenic K-Ras G12C. Proc Natl Acad Sci U S A. 2014 Jun 17;111(24):8895-900.
REF 23 Identification of the Clinical Development Candidate MRTX849, a Covalent KRAS(G12C) Inhibitor for the Treatment of Cancer. J Med Chem. 2020 Jul 9;63(13):6679-6693.
REF 24 Potent and Selective Covalent Quinazoline Inhibitors of KRAS G12C. Cell Chem Biol. 2017 Aug 17;24(8):1005-1016.e3.
REF 25 Covalent Guanosine Mimetic Inhibitors of G12C KRAS. ACS Med Chem Lett. 2016 Nov 30;8(1):61-66.

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