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 (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one Ligand Info
Canonical SMILES C1CC2C(CN(C(=O)C(C1)N2S(=O)(=O)C3=CC(=CC(=C3)Cl)Cl)CC4=CC=CC=N4)CO
InChI 1S/C21H23Cl2N3O4S/c22-15-8-16(23)10-18(9-15)31(29,30)26-19-5-3-6-20(26)21(28)25(11-14(19)13-27)12-17-4-1-2-7-24-17/h1-2,4,7-10,14,19-20,27H,3,5-6,11-13H2/t14-,19-,20+/m1/s1
InChIKey SLQCBVGDPHQIBY-XMCHAPAWSA-N
PubChem Compound ID 118257702
Drug Binding Sites of Target  Top
PDB ID: 5OBK      The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
Method X-ray diffraction Resolution 1.00 Å Mutation Yes [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
3.440
PHE67
3.481
ASP68
3.328
PHE77
3.622
GLN85
3.740
VAL86
3.161
ILE87
2.857
Residue
Distance (Å)
TRP90
3.575
TYR113
2.731
SER118
3.003
LYS121
3.715
ILE122
3.945
LEU128
4.254
PHE130
3.401
PDB ID: 8BAJ      Structure of the FK1 domain of the FKBP51 G64S variant in complex with (1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
Method X-ray diffraction Resolution 1.20 Å Mutation Yes [2]
PDB Sequence
GAPATVTEQG
12
EDITSKKDRG
22
VLKIVKRVGN
32
GEETPMIGDK
42
VYVHYKGKLS
52

NSKKFDSSHD
62
RNEPFVFSLG
72
KGQVIKAWDI
82
GVATMKKGEI
92
AHLLIKPEYA
102

YGSAGSLPKI
112
PSNATLFFEI
122
ELLDFKG
Residue
Distance (Å)
TYR47
2.522
GLY49
4.650
PHE57
2.499
ASP58
2.438
ARG63
3.974
PHE67
2.697
GLN75
3.105
VAL76
2.442
Residue
Distance (Å)
ILE77
1.992
TRP80
2.740
TYR103
1.906
SER108
2.538
LYS111
2.598
ILE112
3.235
LEU118
3.894
PHE120
2.496
References  Top
REF 1 Chemogenomic Profiling of Human and Microbial FK506-Binding Proteins. J Med Chem. 2018 Apr 26;61(8):3660-3673.
REF 2 Binding pocket stabilization by high-throughput screening of yeast display libraries. Front Mol Biosci. 2022 Nov 7;9:1023131.

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