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 Sirolimus Ligand Info
Canonical SMILES CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC
InChI 1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
InChIKey QFJCIRLUMZQUOT-HPLJOQBZSA-N
PubChem Compound ID 5284616
Drug Binding Sites of Target  Top
PDB ID: 4DRI      Co-crystal structure of the PPIase domain of FKBP51, Rapamycin and the FRB fragment of mTOR
Method X-ray diffraction Resolution 1.45 Å Mutation No [1]
PDB Sequence
EQGEDITSKK
29
DRGVLKIVKR
39
VGNGEETPMI
49
GDKVYVHYKG
59
KLSNGKKFDS
69

SHDRNEPFVF
79
SLGKGQVIKA
89
WDIGVATMKK
99
GEICHLLCKP
109
EYAYGSAGSL
119

PKIPSNATLF
129
FEIELLDFKG
139
E
Residue
Distance (Å)
TYR57
3.488
PHE67
3.426
ASP68
2.727
ARG73
3.106
PHE77
3.353
GLY84
2.659
GLN85
2.686
VAL86
3.210
Residue
Distance (Å)
ILE87
2.870
TRP90
3.491
TYR113
2.652
SER118
4.076
LYS121
4.921
ILE122
3.463
PHE130
3.699
PDB ID: 4DRH      Co-crystal structure of the PPIase domain of FKBP51, Rapamycin and the FRB fragment of mTOR at low pH
Method X-ray diffraction Resolution 2.30 Å Mutation No [1]
PDB Sequence
NNEESPTATV
18
AEQGEDITSK
28
KDRGVLKIVK
38
RVGNGEETPM
48
IGDKVYVHYK
58

GKLSNGKKFD
68
SSHDRNEPFV
78
FSLGKGQVIK
88
AWDIGVATMK
98
KGEICHLLCK
108

PEYAYGSAGS
118
LPKIPSNATL
128
FFEIELLDFK
138
GE
Residue
Distance (Å)
TYR57
3.371
PHE67
3.132
ASP68
2.714
HIS71
3.389
PHE77
3.517
VAL78
4.993
GLY84
2.824
GLN85
2.606
VAL86
3.084
Residue
Distance (Å)
ILE87
2.869
TRP90
3.486
TYR113
2.618
SER118
4.696
LYS121
3.515
ILE122
3.842
LEU128
4.721
PHE130
3.532
References  Top
REF 1 Large FK506-binding proteins shape the pharmacology of rapamycin. Mol Cell Biol. 2013 Apr;33(7):1357-67.

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