Target Binding Site Detail
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 |
Ligand General Information | Top | ||||
---|---|---|---|---|---|
Ligand Name | Phosphomethylphosphonic Acid Guanylate Ester | Ligand Info | |||
Canonical SMILES | C1=NC2=C(N1C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N=C(NC2=O)N | ||||
InChI | 1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-30(20,21)3-31(22,23)29-32(24,25)26/h2,4,6-7,10,17-18H,1,3H2,(H,20,21)(H,22,23)(H2,24,25,26)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1 | ||||
InChIKey | GXTIEXDFEKYVGY-KQYNXXCUSA-N | ||||
PubChem Compound ID | 135440070 |
Drug Binding Sites of Target | Top | |||||
---|---|---|---|---|---|---|
PDB ID: 7ROV KRAS G12D Mutant in complex with GMPPCP and cyclic peptide MP-9903 | ||||||
Method | X-ray diffraction | Resolution | 1.32 Å | Mutation | Yes | [1] |
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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|
ALA11
4.013
ASP12
2.878
GLY13
3.501
VAL14
3.362
GLY15
3.153
LYS16
2.736
SER17
2.898
ALA18
2.739
PHE28
3.331
VAL29
4.002
THR35
4.815
ASP57
4.594
|
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PDB ID: 4DSN Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity | ||||||
Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | Yes | [2] |
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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|
ALA11
3.964
ASP12
3.578
GLY13
3.433
VAL14
3.247
GLY15
3.084
LYS16
2.555
SER17
2.822
ALA18
2.769
LEU19
4.984
PHE28
3.304
VAL29
2.988
ASP30
3.159
GLU31
3.319
TYR32
3.674
ASP33
4.377
|
|||||
PDB ID: 4DST Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity | ||||||
Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [2] |
PDB Sequence |
STEYKLVVVG
10 ADGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKCDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKEKM170 SKDGKKKKKK180
|
|||||
|
ALA11
3.718
ASP12
3.477
GLY13
3.336
VAL14
3.265
GLY15
3.126
LYS16
2.731
SER17
2.888
ALA18
2.747
LEU19
4.949
PHE28
3.407
VAL29
2.812
ASP30
3.029
GLU31
3.558
TYR32
3.574
ASP33
4.350
|
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PDB ID: 7T47 KRAS G12D (GppCp) with MRTX-1133 | ||||||
Method | X-ray diffraction | Resolution | 1.27 Å | Mutation | Yes | [3] |
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 .GCP or .GCP2 or .GCP3 or :3GCP;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 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
|
ALA11
3.959
ASP12
2.730
GLY13
3.305
VAL14
3.339
GLY15
3.059
LYS16
2.802
SER17
2.925
ALA18
2.821
PHE28
3.216
VAL29
3.342
ASP30
3.104
GLU31
4.435
TYR32
3.471
ASP33
4.733
|
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PDB ID: 6QUU Crystal Structure of KRAS-G12D in complex with GMP-PCP | ||||||
Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | Yes | [4] |
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 .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:19 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:57 or .A:58 or .A:59 or .A:60 or .A:61 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:144 or .A:145 or .A:146 or .A:147; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY10
4.805
ALA11
3.161
ASP12
1.972
GLY13
1.906
VAL14
2.090
GLY15
1.969
LYS16
1.818
SER17
1.958
ALA18
1.791
LEU19
4.431
PHE28
2.692
VAL29
1.828
ASP30
2.118
GLU31
2.641
TYR32
2.642
ASP33
3.719
|
|||||
PDB ID: 6QUW Crystal Structure of KRAS-G12D in Complex with Natural Product-Like Compound 9b | ||||||
Method | X-ray diffraction | Resolution | 1.24 Å | Mutation | Yes | [4] |
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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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
|
|||||
PDB ID: 6QUV Crystal Structure of KRAS-G12D in complex with GMP-PCP and compound 15R | ||||||
Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | Yes | [4] |
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 .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
|
GLY10
4.815
ALA11
3.790
ASP12
2.623
GLY13
3.428
VAL14
3.324
GLY15
3.057
LYS16
2.724
SER17
2.968
ALA18
2.733
PHE28
3.317
VAL29
2.722
ASP30
2.933
GLU31
3.639
TYR32
3.711
ASP33
4.277
PRO34
3.299
|
|||||
PDB ID: 6GJ5 CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 15 | ||||||
Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [5] |
PDB Sequence |
MTEYKLVVVG
10 ADGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QAMRDQYMRT74 GEGFLCVFAI84 NNTKSFEDIH94 HYREQIKRVK104 DSEDVPMVLV 114 GNKSDLPSRT124 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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY10
4.789
ALA11
3.578
ASP12
2.777
GLY13
3.306
VAL14
3.222
GLY15
3.149
LYS16
2.742
SER17
3.045
ALA18
2.751
PHE28
3.301
VAL29
2.707
ASP30
2.911
GLU31
3.296
TYR32
3.718
ASP33
4.363
PRO34
3.486
|
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PDB ID: 7ACA CRYSTAL STRUCTURE OF AN ACTIVE KRAS G12D (GPPCP) DIMER IN COMPLEX WITH BI-5747 | ||||||
Method | X-ray diffraction | Resolution | 1.57 Å | Mutation | Yes | [6] |
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 .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:19 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:57 or .A:58 or .A:59 or .A:60 or .A:61 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:144 or .A:145 or .A:146 or .A:147; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY10
4.877
ALA11
4.000
ASP12
3.626
GLY13
3.443
VAL14
3.283
GLY15
3.087
LYS16
2.740
SER17
2.883
ALA18
2.728
LEU19
4.957
PHE28
3.335
VAL29
2.729
ASP30
2.887
GLU31
3.540
TYR32
3.660
ASP33
4.283
|
|||||
PDB ID: 6QUX Crystal Structure of KRAS-G12D in Complex with Natural Product-Like Compound 15 | ||||||
Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | Yes | [4] |
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 .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:19 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:57 or .A:58 or .A:59 or .A:60 or .A:61 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:144 or .A:145 or .A:146 or .A:147; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY10
4.801
ALA11
3.238
ASP12
1.993
GLY13
1.875
VAL14
2.070
GLY15
1.986
LYS16
1.817
SER17
1.996
ALA18
1.832
LEU19
4.397
PHE28
2.728
VAL29
1.855
ASP30
1.974
GLU31
2.502
TYR32
2.620
ASP33
3.696
|
|||||
PDB ID: 6GJ7 CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 22 | ||||||
Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | Yes | [5] |
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 .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:119 or .A:120 or .A:144 or .A:145 or .A:146 or .A:147; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY10
4.961
ALA11
3.762
ASP12
2.624
GLY13
3.337
VAL14
3.453
GLY15
3.269
LYS16
2.714
SER17
2.943
ALA18
2.849
PHE28
3.128
VAL29
2.870
ASP30
2.956
GLU31
3.494
TYR32
3.534
ASP33
4.245
|
|||||
PDB ID: 6ZLI CRYSTAL STRUCTURE OF KRAS-G12D IN COMPLEX WITH COMPOUND 13 AND GCP | ||||||
Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | Yes | [7] |
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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY10
4.827
ALA11
3.886
ASP12
2.524
GLY13
3.397
VAL14
3.316
GLY15
3.080
LYS16
2.656
SER17
3.011
ALA18
2.791
PHE28
3.362
VAL29
2.637
ASP30
2.861
GLU31
3.509
TYR32
3.639
ASP33
4.222
PRO34
3.253
|
|||||
PDB ID: 6GJ6 CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 18 | ||||||
Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | Yes | [5] |
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 .GCP or .GCP2 or .GCP3 or :3GCP;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A: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
|
ALA11
3.713
ASP12
2.687
GLY13
3.239
VAL14
3.353
GLY15
3.237
LYS16
2.723
SER17
3.037
ALA18
2.755
LEU19
4.988
PHE28
3.343
VAL29
2.719
ASP30
2.724
GLU31
3.487
TYR32
3.575
ASP33
4.277
|
|||||
PDB ID: 7ACH CRYSTAL STRUCTURE OF ACTIVE KRAS G12D (GPPCP) IN COMPLEX WITH THE SOAKED DIMERIC INHIBITOR BI-5747 | ||||||
Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [8] |
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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY10
4.880
ALA11
3.757
ASP12
2.666
GLY13
3.407
VAL14
3.332
GLY15
3.136
LYS16
2.753
SER17
2.990
ALA18
2.811
PHE28
3.345
VAL29
2.738
ASP30
2.879
GLU31
3.814
TYR32
3.654
ASP33
4.201
PRO34
3.283
|
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PDB ID: 7ACF CRYSTAL STRUCTURE OF CRYSTAL FORM 2 OF AN ACTIVE KRAS G12D (GPPCP) DIMER IN COMPLEX WITH BI-5747 | ||||||
Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | Yes | [9] |
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 .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
|
GLY10
4.883
ALA11
3.911
ASP12
3.954
GLY13
3.425
VAL14
3.314
GLY15
3.185
LYS16
2.747
SER17
2.924
ALA18
2.801
PHE28
3.215
VAL29
2.716
ASP30
2.864
GLU31
3.439
TYR32
3.649
ASP33
4.312
PRO34
3.332
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PDB ID: 7LZ5 Crystal structure of oncogenic KRAS Q61E GMPPCP-bound | ||||||
Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [10] |
PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 EEEYSAMRDQ70 YMRTGEGFLC80 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 .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:57 or .A:58 or .A:59 or .A:60 or .A:61 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:144 or .A:145 or .A:146 or .A:147; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY10
4.642
ALA11
3.786
GLY12
3.508
GLY13
3.292
VAL14
3.388
GLY15
3.116
LYS16
2.565
SER17
2.950
ALA18
2.772
PHE28
3.397
VAL29
2.783
ASP30
3.120
GLU31
4.004
TYR32
3.613
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PDB ID: 6GJ8 CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH BI 2852 | ||||||
Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [5] |
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 .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:19 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:57 or .A:58 or .A:59 or .A:60 or .A:61 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:144 or .A:145 or .A:146 or .A:147; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY10
4.875
ALA11
3.636
ASP12
2.626
GLY13
3.245
VAL14
3.340
GLY15
3.247
LYS16
2.746
SER17
2.929
ALA18
2.761
LEU19
4.942
PHE28
3.164
VAL29
2.693
ASP30
2.782
GLU31
3.542
TYR32
3.588
ASP33
4.352
|
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PDB ID: 6BP1 Crystal structure of human KRAS A59G mutant in complex with GCP | ||||||
Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [11] |
PDB Sequence |
MTEYKLVVVG
10 AGGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTGG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKCDL120 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 .GCP or .GCP2 or .GCP3 or :3GCP;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:19 or .A:34 or .A:35 or .A:37 or .A:57 or .A:58 or .A:59 or .A:60 or .A:63 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
|
ALA11
3.009
GLY12
2.989
GLY13
1.684
VAL14
1.979
GLY15
2.049
LYS16
1.869
SER17
1.725
ALA18
2.165
LEU19
4.827
PRO34
3.003
THR35
3.318
GLU37
4.214
ASP57
3.029
|
References | Top | ||||
---|---|---|---|---|---|
REF 1 | Discovery of cell active macrocyclic peptides with on-target inhibition of KRAS signaling. Chem Sci. 2021 Nov 25;12(48):15975-15987. | ||||
REF 2 | 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 3 | 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 4 | KRAS Binders Hidden in Nature. Chemistry. 2019 Sep 18;25(52):12037-12041. | ||||
REF 5 | Drugging an undruggable pocket on KRAS. Proc Natl Acad Sci U S A. 2019 Aug 6;116(32):15823-15829. | ||||
REF 6 | CRYSTAL STRUCTURE OF AN ACTIVE KRAS G12D (GPPCP) DIMER IN COMPLEX WITH BI-5747 | ||||
REF 7 | Drugging all RAS isoforms with one pocket. Future Med Chem. 2020 Nov;12(21):1911-1923. | ||||
REF 8 | CRYSTAL STRUCTURE OF ACTIVE KRAS G12D (GPPCP) IN COMPLEX WITH THE SOAKED DIMERIC INHIBITOR BI-5747 | ||||
REF 9 | Reply to Tran et al.: Dimeric KRAS protein-protein interaction stabilizers.. doi:10.1073/pnas.1921236117. | ||||
REF 10 | Crystal structure of oncogenic KRAS Q61E GMPPCP-bound | ||||
REF 11 | KRAS Switch Mutants D33E and A59G Crystallize in the State 1 Conformation. Biochemistry. 2018 Jan 23;57(3):324-333. |
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