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-{[(1r,2s)-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+/m0/s1
InChIKey JLRDMSUQFUWACS-RORDBKJESA-N
PubChem Compound ID 56962330
Drug Binding Sites of Target  Top
PDB ID: 4DRO      EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH (1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl (2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidine-2-carboxylate
Method X-ray diffraction Resolution 1.10 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
3.283
PHE67
3.621
ASP68
3.311
PHE77
3.661
GLY84
3.174
GLN85
3.181
VAL86
3.327
ILE87
2.892
Residue
Distance (Å)
LYS88
4.892
TRP90
3.461
ALA112
3.670
TYR113
2.649
SER118
4.802
LYS121
4.097
ILE122
3.877
PHE130
4.117
PDB ID: 4DRP      Evaluation of Synthetic FK506 Analogs as Ligands for the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(2-((1R,2S)-2-ethyl-1-hydroxy-cyclohexyl)-2-oxoacetyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetic acid from cocrystallization
Method X-ray diffraction Resolution 1.80 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
3.370
PHE67
3.495
ASP68
3.366
ARG73
4.982
PHE77
3.753
GLY84
3.353
GLN85
3.449
VAL86
3.335
ILE87
2.919
Residue
Distance (Å)
LYS88
4.873
TRP90
3.397
ALA112
3.532
TYR113
2.592
SER118
4.384
LYS121
3.847
ILE122
3.658
PHE130
3.718
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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