Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T98337 Target Info
Target Name FK506-binding protein 5 (FKBP5)
Synonyms Peptidyl-prolyl cis-trans isomerase FKBP5; PPIase FKBP5; HSP90-binding immunophilin; FKBP54; FKBP51; FKBP-51; FKBP-5; FF1 antigen; Androgen-regulated protein 6; AIG6; 54 kDa progesterone receptor-associated immunophilin; 51 kDa FKBP; 51 kDa FK506-binding protein
Target Type Literature-reported Target
Gene Name FKBP5
Biochemical Class Cis-trans-isomerase
UniProt ID
FKBP5_HUMAN
Ligand General Information  Top
Ligand Name {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 Ligand Info
Canonical SMILES CCC1CCCCC1(C(=O)C(=O)N2CCCCC2C(=O)OC(CCC3=CC(=C(C=C3)OC)OC)C4=CC(=CC=C4)OCC(=O)O)O
InChI 1S/C35H45NO10/c1-4-25-11-5-7-18-35(25,42)32(39)33(40)36-19-8-6-13-27(36)34(41)46-28(24-10-9-12-26(21-24)45-22-31(37)38)16-14-23-15-17-29(43-2)30(20-23)44-3/h9-10,12,15,17,20-21,25,27-28,42H,4-8,11,13-14,16,18-19,22H2,1-3H3,(H,37,38)/t25-,27+,28-,35+/m1/s1
InChIKey JLRDMSUQFUWACS-XACWCOMZSA-N
PubChem Compound ID 56962328
Drug Binding Sites of Target  Top
PDB ID: 4DRN      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
Method X-ray diffraction Resolution 1.07 Å Mutation No [1]
PDB Sequence
GAPATVTEQG
22
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
Residue
Distance (Å)
TYR57
3.422
PHE67
3.465
ASP68
2.751
PHE77
3.550
GLY84
3.209
GLN85
3.080
VAL86
3.289
ILE87
2.943
Residue
Distance (Å)
LYS88
4.850
TRP90
3.418
ALA112
3.703
TYR113
2.727
SER118
3.670
LYS121
4.561
ILE122
3.485
PHE130
4.085
PDB ID: 4DRM      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
Method X-ray diffraction Resolution 1.48 Å Mutation No [1]
PDB Sequence
GAPATVTEQG
22
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
Residue
Distance (Å)
TYR57
3.361
PHE67
3.512
ASP68
2.819
PHE77
3.480
VAL78
3.785
PHE79
4.366
GLY84
3.211
GLN85
3.192
VAL86
3.344
Residue
Distance (Å)
ILE87
2.977
LYS88
4.988
TRP90
3.484
ALA112
3.764
TYR113
2.655
SER118
4.397
LYS121
3.935
ILE122
3.753
PHE130
3.968
References  Top
REF 1 Evaluation of synthetic FK506 analogues as ligands for the FK506-binding proteins 51 and 52. J Med Chem. 2012 May 10;55(9):4114-22.

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