Structure of PDB 5vk4 Chain A Binding Site BS01

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 A 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)		V21 D105 G137 G138 E139 T140
Binding residue
(residue number reindexed from 1)		V7 D85 G117 G118 E119 T120
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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