Structure of PDB 3p4e Chain A Binding Site BS01

Receptor Information
>3p4e Chain A (length=323) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAGNALVERIKGAVKRTRRPEVMGALCELPTKYKHPVLVSGTDGVGTKLR
LALDMKKHDTIGIDLVAMCVNDLIVQGAEPLFFLDYYATGKLDVDTAAEV
ISGIADGCLQAGCALIGGETAEMPGMYEGEDYDVAGFCVGVVEKEEIIDG
SKVQVGDALIAVGSSGPHSNGYSLVRKILEVSKADKNERLAGKTIGEHLL
APTKIYIKSGLKLIAEHDIHAISHITGGGFWENIPRVLPEGTKAVIDGKS
WEWPVIFQWLQEKGNVTTHEMYRTFNCGVGLIIALPKDQANAAVALLQAE
GETAWVIGEIAAANSNEAQVEIN
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 chain3p4e Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3p4e Phosphoribosylformylglycinamidine cyclo-ligase from Vibrio cholerae.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		D108 I124 G140 G141 E142 T143
Binding residue
(residue number reindexed from 1)		D85 I101 G117 G118 E119 T120
Annotation score4
Enzymatic activity
Enzyme Commision number 6.3.3.1: phosphoribosylformylglycinamidine cyclo-ligase.
Gene Ontology
Molecular Function
GO:0004637 phosphoribosylamine-glycine ligase activity
GO:0004641 phosphoribosylformylglycinamidine cyclo-ligase 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:0046084 adenine biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3p4e, PDBe:3p4e, PDBj:3p4e
PDBsum3p4e
PubMed
UniProtQ9KPY6|PUR5_VIBCH Phosphoribosylformylglycinamidine cyclo-ligase (Gene Name=purM)

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