Structure of PDB 8vqw Chain D Binding Site BS01

Receptor Information
>8vqw Chain D (length=487) Species: 1028307 (Klebsiella aerogenes KCTC 2190) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAEQQLYIHGKFVAATSGKTFETINPATGEVLATVQAAGREDVDRAVKSA
QQGQKVWAAMSAMARSRILRKAVDILRERNDELARLETLDTGKPLSETAA
VDIVTGADVLEYYAGLIPALEGSQIPLRDSSFVYTRREPLGVVAGIGAWN
YPIQIALWKSAPALAAGNAMIFKPSEVTPLTALKLAEIYREAGLPDGVFN
VLPGIGAETGQYLTEHPDIAKISFTGGVASGKKVMANSAASSLKEVTMEL
GGKSPLIIAEDANLDLAADIAMMANFYSSGQVCTNGTRVFVPAKFKAEFE
HKILERVGRIRAGDLFADDTNFGPLVSFPHRQNVLRYIESGKSEGARLLC
GGDVLKGEGFDNGAWVAPTVFTDCTDDMTIVREEIFGPVMSILSYDDEAE
VIRRANATEYGLAAGVVTPDLNRAHRIIHQLEAGICWINSWGESPAEMPV
GGYKHSGIGRENGVMTLQSYTQVKSIQVEMGPFQSIF
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain8vqw Chain D Residue 501 [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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PDB8vqw Crystal Structure of Betaine aldehyde dehydrogenase (BetB) from Klebsiella aerogenes (CoA bound)
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S178 E179 G209 A232 S233 K236
Binding residue
(residue number reindexed from 1)		S175 E176 G206 A229 S230 K233
Annotation score2
Enzymatic activity
Enzyme Commision number 1.2.1.8: betaine-aldehyde dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008802 betaine-aldehyde dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0046872 metal ion binding
Biological Process
GO:0019285 glycine betaine biosynthetic process from choline

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8vqw, PDBe:8vqw, PDBj:8vqw
PDBsum8vqw
PubMed
UniProtA0A0H3FPU4

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