Structure of PDB 3nua Chain A Binding Site BS02

Receptor Information
>3nua Chain A (length=236) Species: 195103 (Clostridium perfringens ATCC 13124) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMVNQLEMLYEGKAKKIYATDKEDMVIVHYKDDATAFNGEKKAQIESKGV
LNNEITSLIFEMLNKEGIKTHFVEKLNDRDQLCKKVEIVPLEVIVRNVAA
GSMAKRLGLEEGYELKTTVFELSYKDDSLGDPLINDYHAVGIGATTFEEL
NKIYEITAKVNEILKEAFKKQNINLIDFKLEFGRYNGEILLADEISPDTC
RFWDATTGEKMDKDRFRRDMGNVINGYREVLNRLRN
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain3nua 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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PDB3nua Crystal Structure of Phosphoribosylaminoimidazole-Succinocarboxamide Synthase from Clostridium perfringens
Resolution1.4 Å
Binding residue
(original residue number in PDB)		R95 S101 D176 K178 T198 C199 R200
Binding residue
(residue number reindexed from 1)		R96 S102 D177 K179 T199 C200 R201
Annotation score4
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
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006189 'de novo' IMP biosynthetic process
GO:0009236 cobalamin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3nua, PDBe:3nua, PDBj:3nua
PDBsum3nua
PubMed
UniProtQ0TTB4|PUR7_CLOP1 Phosphoribosylaminoimidazole-succinocarboxamide synthase (Gene Name=purC)

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