Structure of PDB 8vj3 Chain A Binding Site BS01

Receptor Information
>8vj3 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 IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain8vj3 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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PDB8vj3 Crystal Structure of Betaine aldehyde dehydrogenase (BetB) from Klebsiella aerogenes (FAD bound)
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I149 G150 W152 K176 S178 E179 G209 G213 F227 S233
Binding residue
(residue number reindexed from 1)		I147 G148 W150 K174 S176 E177 G207 G211 F225 S231
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:8vj3, PDBe:8vj3, PDBj:8vj3
PDBsum8vj3
PubMed
UniProtA0A0H3FPU4

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