Structure of PDB 7ua6 Chain B Binding Site BS04

Receptor Information

>7ua6 Chain B (length=374) Species: 9796 (Equus caballus)

STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDD
HVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKC
RVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYT
VVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGL
GGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPI
QEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQN
LSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVL
PFEKINEGFDLLRSGESIRTILTF

Ligand information

• Ligand ID: ETF
• InChI: InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2
• InChIKey: RHQDFWAXVIIEBN-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: OCC(F)(F)F
  ACDLabs 10.04: FC(F)(F)CO
  OpenEye OEToolkits 1.5.0: C(C(F)(F)F)O
• Formula: C2 H3 F3 O
• Name: TRIFLUOROETHANOL
• ChEMBL: CHEMBL116675
• DrugBank: DB03226
• ZINC: ZINC000003860799
• PDB chain: 7ua6 Chain B Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7ua6 Atomic-resolution structures of horse liver alcohol dehydrogenase with NAD(+) and fluoroalcohols define strained Michaelis complexes.
• Resolution: 1.1 Å
• Binding residue (original residue number in PDB): S48 H67 F93 C174
• Binding residue (residue number reindexed from 1): S48 H67 F93 C174
• Annotation score: 1

Enzymatic activity

• 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

External links

• PDB: RCSB:7ua6, PDBe:7ua6, PDBj:7ua6
• PDBsum: 7ua6
• UniProt: P00327|ADH1E_HORSE Alcohol dehydrogenase E chain