Structure of PDB 5vl0 Chain A Binding Site BS04

Receptor Information
>5vl0 Chain A (length=374) Species: 9796 (Equus caballus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDD
HVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKC
RVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYT
VVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGL
GGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPI
QEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQN
LSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVL
PFEKINEGFDLLRSGESIRTILTF
Ligand information
Ligand IDBNF
InChIInChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)
InChIKeyIIBOGKHTXBPGEI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNC=O
ACDLabs 10.04
CACTVS 3.341		O=CNCc1ccccc1
FormulaC8 H9 N O
NameN-BENZYLFORMAMIDE
ChEMBLCHEMBL46293
DrugBankDB02481
ZINCZINC000087515328
PDB chain5vl0 Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5vl0 Horse Liver Alcohol Dehydrogenase: Zinc Coordination and Catalysis.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		S48 H67 F93 C174 V294 I318
Binding residue
(residue number reindexed from 1)		S48 H67 F93 C174 V294 I318
Annotation score1
Binding affinityMOAD: Ki=0.74uM
Enzymatic activity
Catalytic site (original residue number in PDB) C46 R47 S48 H51 H67 E68 C97 C100 C103 C111 D115 C174 T178 R369
Catalytic site (residue number reindexed from 1) C46 R47 S48 H51 H67 E68 C97 C100 C103 C111 D115 C174 T178 R369
Enzyme Commision number 1.1.1.1: alcohol dehydrogenase.
Gene Ontology
Molecular Function
GO:0004022 alcohol dehydrogenase (NAD+) activity
GO:0004745 all-trans-retinol dehydrogenase (NAD+) activity
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0042572 retinol metabolic process
GO:0042573 retinoic acid metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5vl0, PDBe:5vl0, PDBj:5vl0
PDBsum5vl0
PubMed28640600
UniProtP00327|ADH1E_HORSE Alcohol dehydrogenase E chain

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