Structure of PDB 5bxj Chain A Binding Site BS01

Receptor Information
>5bxj Chain A (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLS
NGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEICHLLCKPEYA
YGSAGSLPKIPSNATLFFEIELLDFKG
Ligand information
Ligand IDNPO
InChIInChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
InChIKeyBTJIUGUIPKRLHP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc(cc1)[N+]([O-])=O
ACDLabs 10.04O=[N+]([O-])c1ccc(O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])O
FormulaC6 H5 N O3
NameP-NITROPHENOL
ChEMBLCHEMBL14130
DrugBankDB04417
ZINCZINC000034828682
PDB chain5bxj Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5bxj The environmental endocrine disruptor p-nitrophenol interacts with FKBP51, a positive regulator of androgen receptor and inhibits androgen receptor signaling in human cells
Resolution1.24 Å
Binding residue
(original residue number in PDB)		Y57 D68 F77 V86 I87 W90
Binding residue
(residue number reindexed from 1)		Y45 D56 F65 V74 I75 W78
Annotation score1
Binding affinityMOAD: Kd=0.000227M
Enzymatic activity
Catalytic site (original residue number in PDB) Y57 F67 D68 I87 Y113 F130
Catalytic site (residue number reindexed from 1) Y45 F55 D56 I75 Y101 F118
Enzyme Commision number 5.2.1.8: peptidylprolyl isomerase.
Gene Ontology
Molecular Function
GO:0003755 peptidyl-prolyl cis-trans isomerase activity

View graph for
Molecular Function
External links
PDB RCSB:5bxj, PDBe:5bxj, PDBj:5bxj
PDBsum5bxj
PubMed26780698
UniProtQ13451|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)

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