Structure of PDB 3orq Chain A Binding Site BS02

Receptor Information
>3orq Chain A (length=373) 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]
NAMNFNKLKFGATIGIIGGGQLGKMMAQSAQKMGYKVVVLDPSEDCPCRY
VAHEFIQAKYDDEKALNQLGQKCDVITYEFENISAQQLKLLCEKYNIPQG
YQAIQLLQDRLTEKETLKSAGTKVVPFISVKESTDIDKAIETLGYPFIVK
TRFGGYDGKGQVLINNEKDLQEGFKLIETSECVAEKYLNIKKEVSLTVTR
GNNNQITFFPLQENEHRNQILFKTIVPARIDKTAEAKEQVNKIIQSIHFI
GTFTVEFFIDSNNQLYVNEIAPRPHNSGHYSIEACDYSQFDTHILAVTGQ
SLPNSIELLKPAVMMNLLGKDLDLLENEFNEHPEWHLHIYGKSERKDSRK
MGHMTVLTNDVNQTEQDMYAKFE
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3orq Chain A Residue 376 [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)		R108 K148 Y154 D155 Q159 E183 Y185 L186 I188 E191 H214 F256 E267
Binding residue
(residue number reindexed from 1)		R110 K150 Y156 D157 Q161 E185 Y187 L188 I190 E193 H216 F258 E269
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Y154 E254 E267 N274 S275 K348
Catalytic site (residue number reindexed from 1) Y156 E256 E269 N276 S277 K350
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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