Structure of PDB 4df2 Chain A Binding Site BS02

Receptor Information

>4df2 Chain A (length=404) Species: 322104 (Scheffersomyces stipitis CBS 6054)

SSVKISPLKDSEAFQSIKVGNNTLQTKIVYPPTTRFRALEDHTPSDLQLQ
YYGDRSTFPGTLLITEATFVSPQASGYEGAAPGIWTDKHAKAWKVITDKV
HANGSFVSTQLIFLGRVADPAVMKTRGLNPVSASATYESDAAKEAAEAVG
NPVRALTTQEVKDLVYETYTNAAQKAMDAGFDYIELHAAHGYLLDQFLQP
CTNQRTDEYGGSIENRARLILELIDHLSTIVGADKIGIRISPWATFQNMK
AHKDTVHPLTTFSYLVHELQQRADKGQGIAYISVVEPRVSGNVDVSEEDQ
AGDNEFVSKIWKGVILKAGNYSYDAPEFKTLKEDIADKRTLVGFSRYFTS
NPNLVWKLRDGIDLVPYDRNTFYSDNNYGYNTFSMDSEEVDKELEIKRVP
SAIE

Ligand information

• Ligand ID: 4CH
• InChI: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
• InChIKey: WXNZTHHGJRFXKQ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(ccc1O)Cl
  CACTVS 3.341: Oc1ccc(Cl)cc1
  ACDLabs 10.04: Clc1ccc(O)cc1
• Formula: C6 H5 Cl O
• Name: 4-chlorophenol
• ChEMBL: CHEMBL57053
• DrugBank: DB13154
• ZINC: ZINC000000001885
• PDB chain: 4df2 Chain A Residue 506

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4df2 Structural and Catalytic Characterization of Pichia stipitis OYE 2.6, a Useful Biocatalyst for Asymmetric Alkene Reductions
• Resolution: 2.021 Å
• Binding residue (original residue number in PDB): T35 H188 H191 Y193 Y374
• Binding residue (residue number reindexed from 1): T34 H187 H190 Y192 Y373
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): T35 H188 H191 Y193 R240 Q248
• Catalytic site (residue number reindexed from 1): T34 H187 H190 Y192 R239 Q247

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0003959 NADPH dehydrogenase activity
• GO:0010181 FMN binding
• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:4df2, PDBe:4df2, PDBj:4df2
• PDBsum: 4df2
• UniProt: A3LT82