Structure of PDB 1gnr Chain A Binding Site BS02

Receptor Information
>1gnr Chain A (length=166) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGET
CLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHQYREQI
KRVKDSDDVPMVLVGNKCDLAARTVESRQAQDLARSYGIPYIETSAKTRQ
GVEDAFYTLVREIRQH
Ligand information
Ligand IDCAG
InChIInChI=1S/C18H23N6O16P3/c1-8(9-4-2-3-5-10(9)24(28)29)38-42(32,33)40-43(34,35)39-41(30,31)36-6-11-13(25)14(26)17(37-11)23-7-20-12-15(23)21-18(19)22-16(12)27/h2-5,7-8,11,13-14,17,25-26H,6H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H3,19,21,22,27)/t8-,11-,13-,14-,17-/m1/s1
InChIKeyNYWDUFBXCCSYMK-JPDTYCKISA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[O-][N+](=O)c1ccccc1C(OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c3N=C(N)NC2=O)C(O)C4O)C
OpenEye OEToolkits 1.5.0C[C@H](c1ccccc1[N+](=O)[O-])O[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O
CACTVS 3.341C[C@@H](O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N)c4ccccc4[N+]([O-])=O
OpenEye OEToolkits 1.5.0CC(c1ccccc1[N+](=O)[O-])OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O
CACTVS 3.341C[CH](O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=Nc23)N)c4ccccc4[N+]([O-])=O
FormulaC18 H23 N6 O16 P3
NameGUANOSINE 5'-TRIPHOSPHATE P3-[1-(2-NITROPHENYL)ETHYL ESTER]
ChEMBL
DrugBank
ZINCZINC000024574803
PDB chain1gnr Chain A Residue 167 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1gnr X-ray crystal structure analysis of the catalytic domain of the oncogene product p21H-ras complexed with caged GTP and mant dGppNHp.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		G12 G13 G15 K16 S17 A18 F28 V29 Y32 T35 N116 K117 D119 S145 A146 K147
Binding residue
(residue number reindexed from 1)		G12 G13 G15 K16 S17 A18 F28 V29 Y32 T35 N116 K117 D119 S145 A146 K147
Annotation score2
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:1gnr, PDBe:1gnr, PDBj:1gnr
PDBsum1gnr
PubMed7473708
UniProtP01112|RASH_HUMAN GTPase HRas (Gene Name=HRAS)

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