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 (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone Ligand Info
Canonical SMILES CC1(C(=O)NC(C(=O)N2CCCCC2C(=O)OC(C3=CC(=CC=C3)OCC(=O)N1C)CCC4=CC(=C(C=C4)OC)OC)C5CCCCC5)C
InChI 1S/C38H51N3O8/c1-38(2)37(45)39-34(26-12-7-6-8-13-26)35(43)41-21-10-9-16-29(41)36(44)49-30(19-17-25-18-20-31(46-4)32(22-25)47-5)27-14-11-15-28(23-27)48-24-33(42)40(38)3/h11,14-15,18,20,22-23,26,29-30,34H,6-10,12-13,16-17,19,21,24H2,1-5H3,(H,39,45)/t29-,30+,34+/m0/s1
InChIKey NZPKRKKGZFFBRG-YIQDYSAESA-N
PubChem Compound ID 155899143
Drug Binding Sites of Target  Top
PDB ID: 8BA6      Structure of the FK1 domain of the FKBP51 G64S variant in complex with (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^5,^10]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone
Method X-ray diffraction Resolution 1.10 Å Mutation Yes [1]
PDB Sequence
GAPATVTEQG
22
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NSKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
AHLLIKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
Residue
Distance (Å)
TYR57
2.677
GLY59
2.497
LYS60
2.448
LEU61
2.999
ASP68
2.707
SER70
2.437
HIS71
2.639
PHE77
2.568
PHE79
4.455
GLY84
2.709
GLN85
2.473
Residue
Distance (Å)
VAL86
2.387
ILE87
2.061
LYS88
4.650
TRP90
2.665
ALA112
2.879
TYR113
1.797
LYS121
2.586
ILE122
2.396
LEU128
2.886
PHE129
4.291
PHE130
2.268
PDB ID: 7AWF      The Fk1 domain of FKBP51 in complex with (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^5,^10]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone
Method X-ray diffraction Resolution 1.40 Å Mutation Yes [2]
PDB Sequence
GAPATVTEQG
22
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
AHLLIKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKG
Residue
Distance (Å)
TYR57
2.635
GLY59
2.190
LYS60
2.467
LEU61
2.854
ASP68
2.662
SER70
2.914
HIS71
2.540
PHE77
2.548
PHE79
4.295
GLY84
2.647
GLN85
2.479
Residue
Distance (Å)
VAL86
2.460
ILE87
2.131
LYS88
3.844
TRP90
2.678
ALA112
2.926
TYR113
1.785
LYS121
2.542
ILE122
2.149
LEU128
2.938
PHE129
4.201
PHE130
2.175
References  Top
REF 1 Binding pocket stabilization by high-throughput screening of yeast display libraries. Front Mol Biosci. 2022 Nov 7;9:1023131.
REF 2 Macrocyclic FKBP51 Ligands Define a Transient Binding Mode with Enhanced Selectivity. Angew Chem Int Ed Engl. 2021 Jun 7;60(24):13257-13263.

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