Structure of PDB 3orq Chain B Binding Site BS03

Receptor Information
>3orq Chain B (length=366) Species: 426430 (Staphylococcus aureus subsp. aureus str. Newman) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FNKLKFGATIGIIGGGQLGKMMAQSAQKMGYKVVVLDPSEDCPCRYVAHE
FIQAKYDDEKALNQLGQKCDVITYEFENISAQQLKLLCEKYNIPQGYQAI
QLLQDRLTEKETLKSAGTKVVPFISVKESTDIDKAIETLGYPFIVKTRFG
GVLINNEKDLQEGFKLIETSECVAEKYLNIKKEVSLTVTRGNNNQITFFP
LQENEHRNQILFKTIVPARIDKTAEAKEQVNKIIQSIHFIGTFTVEFFID
SNNQLYVNEIAPRPHNSGHYSIEACDYSQFDTHILAVTGQSLPNSIELLK
PAVMMNLLGKDLDLLENEFNEHPEWHLHIYGKSERKDSRKMGHMTVLTND
VNQTEQDMYAKFEGSN
Ligand information
Ligand IDPOP
InChIInChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2
InChIKeyXPPKVPWEQAFLFU-UHFFFAOYSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0O[P@@](=O)([O-])O[P@@](=O)(O)[O-]
CACTVS 3.341O[P]([O-])(=O)O[P](O)([O-])=O
ACDLabs 10.04[O-]P(=O)(O)OP([O-])(=O)O
OpenEye OEToolkits 1.5.0OP(=O)([O-])OP(=O)(O)[O-]
FormulaH2 O7 P2
NamePYROPHOSPHATE 2-
ChEMBL
DrugBank
ZINC
PDB chain3orq Chain B Residue 378 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3orq Structural and biochemical characterization of N5-carboxyaminoimidazole ribonucleotide synthetase and N5-carboxyaminoimidazole ribonucleotide mutase from Staphylococcus aureus.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		K340 R347 K348
Binding residue
(residue number reindexed from 1)		K332 R339 K340
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E254 E267 N274 S275 K348
Catalytic site (residue number reindexed from 1) E246 E259 N266 S267 K340
Enzyme Commision number 6.3.4.18: 5-(carboxyamino)imidazole ribonucleotide synthase.
Gene Ontology
Molecular Function
GO:0004638 phosphoribosylaminoimidazole carboxylase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0034028 5-(carboxyamino)imidazole ribonucleotide synthase activity
GO:0046872 metal ion binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006189 'de novo' IMP biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3orq, PDBe:3orq, PDBj:3orq
PDBsum3orq
PubMed21795812
UniProtA0A0H3KFM7

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