Structure of PDB 1ogx Chain B Binding Site BS01
Receptor Information
>1ogx Chain B (length=126) Species:
303
(Pseudomonas putida) [
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NLPTAQEVQGLMARYIELVDVGDIEAIVQMYADDATVENPFGQPPIHGRE
QIAAFYRQGLGGGKVRACLTGPVRASHNGCGAMPFRVEMVWNGQPCALDV
IDVMRFDEHGRIQTMQAYWSEVNLSV
Ligand information
Ligand ID
EQU
InChI
InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1
InChIKey
PDRGHUMCVRDZLQ-WMZOPIPTSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=C4C3(CCc1c(ccc2c1ccc(O)c2)C3CC4)C
CACTVS 3.341
C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O
OpenEye OEToolkits 1.5.0
CC12CCc3c4ccc(cc4ccc3C1CCC2=O)O
OpenEye OEToolkits 1.5.0
C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CCC2=O)O
CACTVS 3.341
C[C]12CCc3c(ccc4cc(O)ccc34)[CH]1CCC2=O
Formula
C18 H18 O2
Name
EQUILENIN
ChEMBL
CHEMBL225546
DrugBank
DB03515
ZINC
ZINC000000393154
PDB chain
1ogx Chain B Residue 1328 [
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Receptor-Ligand Complex Structure
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PDB
1ogx
Detection of Large Pka Perturbation of an Inhibitor and a Catalytic Group at an Enzyme Active Site, a Mechanistic Basis for Catalytic Power of Many Enzymes
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
Y216 N240 F286 M290 D303 W320
Binding residue
(residue number reindexed from 1)
Y15 N39 F85 M89 D102 W119
Annotation score
1
Binding affinity
MOAD
: Kd=0.81uM
Enzymatic activity
Catalytic site (original residue number in PDB)
Y216 N240 D300 D303
Catalytic site (residue number reindexed from 1)
Y15 N39 D99 D102
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:1ogx
,
PDBe:1ogx
,
PDBj:1ogx
PDBsum
1ogx
PubMed
11007792
UniProt
P07445
|SDIS_PSEPU Steroid Delta-isomerase (Gene Name=ksi)
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