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Structure of PDB 2cjw Chain A Binding Site BS01

Receptor Information
>2cjw Chain A (length=178) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTYYRVVLIGEQGVGKSTLANIFAGVHDSCEVLGEDTYERTLMVDGESAT
IILLDMWENEWLHDHCMQVGDAYLIVYSITDRASFEKASELRIQLRRARQ
TEDIPIILVGNKSDLVRCREVSVSEGRACAVVFDCKFIETSAAVQHNVKE
LFEGIVRQVRLRRDSKEKNERRLAYQKR
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 chain2cjw Chain A Residue 999 [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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PDB2cjw Biochemical and Structural Characterization of the Gem Gtpase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G85 G87 K88 S89 T90 N191 K192 D194 L195 S221 A223
Binding residue
(residue number reindexed from 1)		G13 G15 K16 S17 T18 N111 K112 D114 L115 S141 A143
Annotation score4
Binding affinityMOAD: Kd=2.5uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding

View graph for
Molecular Function
External links
PDB RCSB:2cjw, PDBe:2cjw, PDBj:2cjw
PDBsum2cjw
PubMed17107948
UniProtP55040|GEM_HUMAN GTP-binding protein GEM (Gene Name=GEM)

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