Structure of PDB 8vr1 Chain A Binding Site BS01

Receptor Information
>8vr1 Chain A (length=488) Species: 1028307 (Klebsiella aerogenes KCTC 2190) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RMAEQQLYIHGKFVAATSGKTFETINPATGEVLATVQAAGREDVDRAVKS
AQQGQKVWAAMSAMARSRILRKAVDILRERNDELARLETLDTGKPLSETA
AVDIVTGADVLEYYAGLIPALEGSQIPLRDSSFVYTRREPLGVVAGIGAW
NYPIQIALWKSAPALAAGNAMIFKPSEVTPLTALKLAEIYREAGLPDGVF
NVLPGIGAETGQYLTEHPDIAKISFTGGVASGKKVMANSAASSLKEVTME
LGGKSPLIIAEDANLDLAADIAMMANFYSSGQVCTNGTRVFVPAKFKAEF
EHKILERVGRIRAGDLFADDTNFGPLVSFPHRQNVLRYIESGKSEGARLL
CGGDVLKGEGFDNGAWVAPTVFTDCTDDMTIVREEIFGPVMSILSYDDEA
EVIRRANATEYGLAAGVVTPDLNRAHRIIHQLEAGICWINSWGESPAEMP
VGGYKHSGIGRENGVMTLQSYTQVKSIQVEMGPFQSIF
Ligand information
Ligand IDCTP
InChIInChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyPCDQPRRSZKQHHS-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O
FormulaC9 H16 N3 O14 P3
NameCYTIDINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL223533
DrugBankDB02431
ZINCZINC000003861746
PDB chain8vr1 Chain A 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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PDB8vr1 Crystal Structure of Betaine aldehyde dehydrogenase (BetB) from Klebsiella aerogenes (CTP bound)
Resolution2.05 Å
Binding residue
(original residue number in PDB)		W152 G229 G230 A232 S233 E387 F389
Binding residue
(residue number reindexed from 1)		W150 G227 G228 A230 S231 E385 F387
Annotation score1
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:8vr1, PDBe:8vr1, PDBj:8vr1
PDBsum8vr1
PubMed
UniProtA0A0H3FPU4

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