Structure of PDB 5tva Chain A Binding Site BS01

Receptor Information
>5tva Chain A (length=239) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLFSVRMRAQKNGKHVSGAERIVKKEELETAVKELLNRPKEFDFMNVKVE
KVKDFEVVKFNLKISTYSFKSPEEAREFAVKKLTQEGIKEEVAKKAVEIL
SKGANPKGGNMRGAVLMDIETGERLEEDKERGVRTIHFDWKDRKKVTEKL
LKEGYTLRTVDALALTFKNLFCGVVAELCWSDDPDYVTGYVSGKEIGYVR
ITPLKEKGDPLGGRVYFVSRKELSEIIECLTQKVVLIEL
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 chain5tva Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5tva The pimeloyl-CoA synthetase BioW defines a new fold for adenylate-forming enzymes.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		M112 G114 A115 R135 T136 D183 R215 Y217
Binding residue
(residue number reindexed from 1)		M111 G113 A114 R134 T135 D182 R214 Y216
Annotation score5
Enzymatic activity
Enzyme Commision number 6.2.1.14: 6-carboxyhexanoate--CoA ligase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0042410 6-carboxyhexanoate-CoA ligase activity
Biological Process
GO:0009102 biotin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5tva, PDBe:5tva, PDBj:5tva
PDBsum5tva
PubMed28414711
UniProtO67575|BIOW_AQUAE 6-carboxyhexanoate--CoA ligase (Gene Name=bioW)

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