Structure of PDB 3nua Chain A Binding Site BS01

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 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 chain3nua Chain A Residue 241 [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)		Y9 G11 K12 A13 K14 I16 H70 V85 I87 K124 E180 D192
Binding residue
(residue number reindexed from 1)		Y10 G12 K13 A14 K15 I17 H71 V86 I88 K125 E181 D193
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
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
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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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