Structure of PDB 2gf0 Chain C Binding Site BS01

Receptor Information
>2gf0 Chain C (length=171) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDYRVVVFGAGGVGKSSLVLRFVKGTFRDTYIPTIEDTYRQVISCDKSVC
TLQITDTTGSHQFPAMQRLSISKGHAFILVFSVTSKQSLEELGPIYKLIV
QIKGSVEDIPVMLVGNKCDETQREVDTREAQAVAQEWKCAFMETSAKMNY
NVKELFQELLTLETRRNMSLN
Ligand information
Ligand IDGDP
InChIInChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyQGWNDRXFNXRZMB-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
FormulaC10 H15 N5 O11 P2
NameGUANOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL384759
DrugBankDB04315
ZINCZINC000008215481
PDB chain2gf0 Chain C Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2gf0 The crystal structure of the human DiRas1 GTPase in the inactive GDP bound state
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G17 V18 G19 K20 S21 S22 D34 K122 D124 S150 A151 K152
Binding residue
(residue number reindexed from 1)		G12 V13 G14 K15 S16 S17 D29 K117 D119 S145 A146 K147
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005515 protein binding
GO:0005525 GTP binding
GO:0019003 GDP binding
GO:0051019 mitogen-activated protein kinase binding
Biological Process
GO:0007165 signal transduction
GO:0043406 positive regulation of MAP kinase activity
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2gf0, PDBe:2gf0, PDBj:2gf0
PDBsum2gf0
PubMed
UniProtO95057|DIRA1_HUMAN GTP-binding protein Di-Ras1 (Gene Name=DIRAS1)

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