Structure of PDB 3cpo Chain A Binding Site BS01

Receptor Information
>3cpo Chain A (length=122) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPTAQEVQGLMARYIELVDVGDIEAIVQMYADDATVENPFGQPPIHGREQ
IAAFYRQGLKVRACLTGPVRASHNGCGAMPFRVEMVWNGQPCALDVIDVM
RFDEHGRIQTMQAYWSEVNLSV
Ligand information
Ligand IDFP2
InChIInChI=1S/C6H5FO/c7-5-3-1-2-4-6(5)8/h1-4,8H
InChIKeyHFHFGHLXUCOHLN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)O)F
CACTVS 3.341Oc1ccccc1F
ACDLabs 10.04Fc1ccccc1O
FormulaC6 H5 F O
Name2-fluorophenol
ChEMBLCHEMBL224144
DrugBank
ZINCZINC000000164476
PDB chain3cpo Chain A Residue 132 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3cpo Testing geometrical discrimination within an enzyme active site: constrained hydrogen bonding in the ketosteroid isomerase oxyanion hole
Resolution1.24 Å
Binding residue
(original residue number in PDB)		Y16 V20 N40 F86 V101 D103
Binding residue
(residue number reindexed from 1)		Y14 V18 N38 F81 V96 D98
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y16 N40 D100 D103
Catalytic site (residue number reindexed from 1) Y14 N38 D95 D98
Enzyme Commision number 5.3.3.1: steroid Delta-isomerase.
Gene Ontology
Molecular Function
GO:0004769 steroid delta-isomerase activity
GO:0016853 isomerase activity
Biological Process
GO:0008202 steroid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3cpo, PDBe:3cpo, PDBj:3cpo
PDBsum3cpo
PubMed18808119
UniProtP07445|SDIS_PSEPU Steroid Delta-isomerase (Gene Name=ksi)

[Back to BioLiP]