Structure of PDB 8uzo Chain C Binding Site BS01

Receptor Information
>8uzo Chain C (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 IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain8uzo Chain C 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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PDB8uzo Crystal Structure of Betaine aldehyde dehydrogenase (BetB) from Klebsiella aerogenes (ADP bound)
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I149 G150 K176 E179 G209 G213 F227 G230 S233 V237
Binding residue
(residue number reindexed from 1)		I147 G148 K174 E177 G207 G211 F225 G228 S231 V235
Annotation score3
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:8uzo, PDBe:8uzo, PDBj:8uzo
PDBsum8uzo
PubMed
UniProtA0A0H3FPU4

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