Brand  (β version)

PDB ID: 4DRM

Hetero Atom Contents

color scheme of protein:

hetatm:

x
information
centroid:
interaction residue:

chain:

Ligands
Code Name Link
0MC {3-[(1r)-3-(3,4-dimethoxyphenyl)-1-({[(2s)-1-{[(1s,2r)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid PoSSuM

Structure summary

Code : 4DRM   PDBj   RCSB PDB   PDBe
Header : ISOMERASE
Title : EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
Release Data : 2012-05-16
Compound :
mol_id molecule chains synonym
1 Peptidyl-prolyl cis-trans isomerase FKBP5 A PPIase FKBP5, 51 kDa FK506-binding protein, 51 kDa FKBP, FKBP-51, 54 kDa progesterone receptor-associated immunophilin, Androgen-regulated protein 6, FF1 antigen, FK506-binding protein 5, FKBP-5, FKBP54, p54, HSP90-binding immunophilin, Rotamase
ec: 5.2.1.8
fragment: UNP residues 16-140
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:469008)
gene: AIG6, FKBP5, FKBP51
expression_system_strain: BL21(DE3) codon+ RIL
expression_system_vector_type: plasmid
expression_system_plasmid: pProEx-HtB
Authors : Gopalakrishnan, R., Kozany, C., Gaali, S., Kress, C., Hoogeland, B., Bracher, A., Hausch, F.
Keywords : Fk-506 binding domain, Hsp90 cochaperone, immunophilin, peptidyl-prolyl isomerase, ISOMERASE
Exp. method : X-RAY DIFFRACTION ( 1.4800 Å )
Citation :

Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52.

Gopalakrishnan, R.,Kozany, C.,Gaali, S.  et al.
(2012)  J.Med.Chem.  55 : 4114 - 4122

PubMed: 22455444
DOI: 10.1021/jm201746x

Reaction

Chain : A
UniProt : Q13451 (FKBP5_HUMAN)
Reaction : Reaction=[protein]-peptidylproline (omega=180) = [protein]- peptidylproline (omega=0); Xref=Rhea:RHEA:16237, Rhea:RHEA- COMP:10747, Rhea:RHEA-COMP:10748, ChEBI:CHEBI:83833, ChEBI:CHEBI:83834; EC=5.2.1.8; Evidence={ECO:0000269|PubMed:11350175};