Structure of PDB 8vr0 Chain B Binding Site BS01

Receptor Information
>8vr0 Chain B (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 ID5GP
InChIInChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyRQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)COP(=O)(O)O
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
FormulaC10 H14 N5 O8 P
NameGUANOSINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL283807
DrugBankDB01972
ZINCZINC000002159505
PDB chain8vr0 Chain B 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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PDB8vr0 Crystal Structure of Betaine aldehyde dehydrogenase (BetB) from Klebsiella aerogenes (GMP bound)
Resolution2.25 Å
Binding residue
(original residue number in PDB)		W152 G229 G230 F389
Binding residue
(residue number reindexed from 1)		W150 G227 G228 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:8vr0, PDBe:8vr0, PDBj:8vr0
PDBsum8vr0
PubMed
UniProtA0A0H3FPU4

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