Structure of PDB 4nmm Chain A Binding Site BS01

Receptor Information
>4nmm Chain A (length=170) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGE
TCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQ
IKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTR
QGVDDAFYTLVREIRKHKEK
Ligand information
Ligand IDY9Z
InChIInChI=1S/C14H22N6O12P2/c1-6(21)16-2-3-29-33(25,26)32-34(27,28)30-4-7-9(22)10(23)13(31-7)20-5-17-8-11(20)18-14(15)19-12(8)24/h5,7,9-10,13,22-23H,2-4H2,1H3,(H,16,21)(H,25,26)(H,27,28)(H3,15,18,19,24)/t7-,9-,10-,13-/m1/s1
InChIKeyTYLRZOMDDNITEE-QYVSTXNMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)NCCO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=Nc23)N
OpenEye OEToolkits 1.7.6CC(=O)NCCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2N=C(NC3=O)N)O)O
CACTVS 3.385CC(=O)NCCO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N
ACDLabs 12.01O=P(OCCNC(=O)C)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.7.6CC(=O)NCCOP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2N=C(NC3=O)N)O)O
FormulaC14 H22 N6 O12 P2
Name5'-O-[(S)-{[(S)-[2-(acetylamino)ethoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
ChEMBL
DrugBank
ZINCZINC000098209631
PDB chain4nmm Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nmm In situ selectivity profiling and crystal structure of SML-8-73-1, an active site inhibitor of oncogenic K-Ras G12C.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		C12 G13 V14 G15 K16 S17 A18 F28 D30 P34 A59 N116 K117 D119 L120 S145 A146
Binding residue
(residue number reindexed from 1)		C13 G14 V15 G16 K17 S18 A19 F29 D31 P35 A60 N117 K118 D120 L121 S146 A147
Annotation score3
Enzymatic activity
Enzyme Commision number 3.6.5.2: small monomeric GTPase.
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding
Biological Process
GO:0007165 signal transduction
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4nmm, PDBe:4nmm, PDBj:4nmm
PDBsum4nmm
PubMed24889603
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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