Structure of PDB 2bc9 Chain A Binding Site BS02

Receptor Information
>2bc9 Chain A (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASEIHMTGPMCLIENTNGRLMANPEALKILSAITQPMVVVAIVGLYRTGK
SYLMNKLAGKKKGFSLGSTVQSHTKGIWMWCVPHPKKPGHILVLLDTEGL
GDVEKGDNQNDSWIFALAVLLSSTFVYNSIGTINQQAMDQLYYVTELTHR
IRSKSDFVSFFPDFVWTLRDFSLDLEADGQPLTPDEYLTYSLKLKKGTSQ
KDETFNLPRLCIRKFFPKKKCFVFDRPVHRRKLAQLEKLQDEELDPEFVQ
QVADFCSYIFSNSKTKTLSGGIQVNGPRLESLVLTYVNAISSGD
Ligand information
Ligand IDGNP
InChIInChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1
InChIKeyUQABYHGXWYXDTK-UUOKFMHZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
FormulaC10 H17 N6 O13 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
ChEMBLCHEMBL1233085
DrugBankDB02082
ZINCZINC000037868676
PDB chain2bc9 Chain A Residue 593 [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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PDB2bc9 How guanylate-binding proteins achieve assembly-stimulated processive cleavage of GTP to GMP.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y47 R48 G50 K51 S52 Y53 L67 G68 S69 H74 T75 G100 R183 D184 P241 L247 L250
Binding residue
(residue number reindexed from 1)		Y46 R47 G49 K50 S51 Y52 L66 G67 S68 H73 T74 G99 R169 D170 P227 L233 L236
Annotation score3
Enzymatic activity
Enzyme Commision number 3.6.1.-
3.6.5.-
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding

View graph for
Molecular Function
External links
PDB RCSB:2bc9, PDBe:2bc9, PDBj:2bc9
PDBsum2bc9
PubMed16511497
UniProtP32455|GBP1_HUMAN Guanylate-binding protein 1 (Gene Name=GBP1)

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