Structure of PDB 2gqs Chain A Binding Site BS04

Receptor Information
>2gqs Chain A (length=237) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQKQAELYRGKAKTVYSTENPDLLVLEFRNDTSAGDGARIEQFDRKGMVN
NKFNYFIMSKLAEAGIPTQMERLLSDTECLVKKLDMVPVECVVRNRAAGS
LVKRLGIEEGIELNPPLFDLFLKNDAMHDPMVNESYCETFGWVSKENLAR
MKELTYKANDVLKKLFDDAGLILVDFKLEFGLYKGEVVLGDEFSPDGSRL
WDKETLEKMDKDRFRQSLGGLIEAYEAVARRLGVQLD
Ligand information
Ligand IDC2R
InChIInChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1
InChIKeyXFVULMDJZXYMSG-ZIYNGMLESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)O
CACTVS 3.341Nc1n(cnc1C(O)=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
CACTVS 3.341Nc1n(cnc1C(O)=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)O
ACDLabs 10.04O=C(O)c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O
FormulaC9 H14 N3 O9 P
Name5-AMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID;
CAIR;
4-CARBOXY-5-AMINOIMIDAZOLE RIBONUCLEOTIDE
ChEMBL
DrugBank
ZINC
PDB chain2gqs Chain A Residue 242 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2gqs Nucleotide Complexes of Escherichia coli Phosphoribosylaminoimidazole Succinocarboxamide Synthetase.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		E90 R94 G99 S100 D175 K177 D196 G197 S198 R199 R215
Binding residue
(residue number reindexed from 1)		E90 R94 G99 S100 D175 K177 D196 G197 S198 R199 R215
Annotation score5
Enzymatic activity
Enzyme Commision number 6.3.2.6: phosphoribosylaminoimidazolesuccinocarboxamide synthase.
Gene Ontology
Molecular Function
GO:0004639 phosphoribosylaminoimidazolesuccinocarboxamide synthase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0097216 guanosine tetraphosphate binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006189 'de novo' IMP biosynthetic process
GO:0009236 cobalamin biosynthetic process
Cellular Component
GO:0005829 cytosol
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:2gqs, PDBe:2gqs, PDBj:2gqs
PDBsum2gqs
PubMed16687397
UniProtP0A7D7|PUR7_ECOLI Phosphoribosylaminoimidazole-succinocarboxamide synthase (Gene Name=purC)

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