Structure of PDB 1plj Chain A Binding Site BS02

Receptor Information
>1plj Chain A (length=147) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTEYKLVVGAPGGKSALTILIQNHFVDEYPTIEDYRKQVIDGETCLLDID
TAGSAMDQYMTGGFLCFAINNTSEDIHQYREQIKRVKDSDDVPMVLVGNK
CDLAARVESRQAQDLARSYGIPYIETSAKTRQGVEDAFYTLVREIQH
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 chain1plj 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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PDB1plj Crystallographic studies on p21(H-ras) using the synchrotron Laue method: improvement of crystal quality and monitoring of the GTPase reaction at different time points.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		P12 G15 K16 S17 A18 F28 Y32 T35 G60 K117 D119 L120 S145
Binding residue
(residue number reindexed from 1)		P11 G13 K14 S15 A16 F25 Y29 T31 G53 K100 D102 L103 S127
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:1plj, PDBe:1plj, PDBj:1plj
PDBsum1plj
PubMed15299412
UniProtP01112|RASH_HUMAN GTPase HRas (Gene Name=HRAS)

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