Structure of PDB 5vk4 Chain A Binding Site BS03

Receptor Information
>5vk4 Chain A (length=324) Species: 485 (Neisseria gonorrhoeae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAGDQLVEKIKPFAKRTMRPEVLGALVEIGKKYQNPVLVSGTDGVGTKLK
LAFDWDKHDTVGIDLVAMSVNDILVQGAEPLFFLDYFACGKLDVPRATDV
IKGIAQGCEESGCALIGGETAEMPGMYPVGEYDLAGFAVGVVEKENVITG
LSVGAGDMVLGLASNGAHSNGYSLIRKIIERDNPDLDAEFDNGKTLREAV
IAPTRLYVKPILAALEKFTIKGMAHITGGGITENVPRVLPKNTVAQIDAE
SWELPKLFQWLQKAGNVETQEMYRTFNCGIGMVVIVAAEDADAVRSFLSG
QGETVYRLGCIRERQGNEHQTQVA
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain5vk4 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5vk4 Crystal structure of a phosphoribosylformylglycinamidine cyclo-ligase from Neisseria gonorrhoeae bound to AMPPNP and magnesium
Resolution2.65 Å
Binding residue
(original residue number in PDB)		D63 D92 T247 R257
Binding residue
(residue number reindexed from 1)		D43 D72 T227 R237
Annotation score3
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:5vk4, PDBe:5vk4, PDBj:5vk4
PDBsum5vk4
PubMed
UniProtQ5F973|PUR5_NEIG1 Phosphoribosylformylglycinamidine cyclo-ligase (Gene Name=purM)

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