Structure of PDB 3s2i Chain B Binding Site BS03

Receptor Information
>3s2i Chain B (length=340) Species: 264198 (Cupriavidus pinatubonensis JMP134) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMMKAAVVRAFGAPLTIDEVPVPQPGPGQVQVKIEASGVCHTDLHAADGD
WPVKPTLPFIPGHEGVGYVSAVGSGVSRVKEGDRVGVPWLYSACGYCEHC
LQGWETLCEKQQNTGYSVNGGYGEYVVADPNYVGLLPDKVGFVEIAPILC
AGVTVYKGLKVTDTRPGQWVVISGIGGLGHVAVQYARAMGLRVAAVDIDD
AKLNLARRLGAEVAVNARDTDPAAWLQKEIGGAHGVLVTAVSPKAFSQAI
GMVRRGGTIALNGLPPGDFGTPIFDVVLKGITIRGSIVGTRSDLQESLDF
AAHGDVKATVSTAKLDDVNDVFGRLREGKVEGRVVLDFSR
Ligand information
Ligand IDFU2
InChIInChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
InChIKeyHYBBIBNJHNGZAN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(oc1)C=O
ACDLabs 10.04
CACTVS 3.341		O=Cc1occc1
FormulaC5 H4 O2
NameFURFURAL
ChEMBLCHEMBL189362
DrugBankDB16856
ZINCZINC000003861345
PDB chain3s2i Chain B Residue 600 [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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PDB3s2i Crystal structures and furfural reduction mechanism of a bacterial zinc-dependent alcohol dehydrogenase
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T44 W91 I289 V290
Binding residue
(residue number reindexed from 1)		T42 W89 I287 V288
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C42 H43 T44 H47 H65 E66 C96 C99 C102 C110 Q114 C152 T156 R335
Catalytic site (residue number reindexed from 1) C40 H41 T42 H45 H63 E64 C94 C97 C100 C108 Q112 C150 T154 R333
Enzyme Commision number 1.1.1.1: alcohol dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3s2i, PDBe:3s2i, PDBj:3s2i
PDBsum3s2i
PubMed
UniProtQ46UZ9

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