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 T76059 Target Info
Target Name FK506-binding protein 1A (FKBP1A)
Synonyms Rotamase; Peptidyl-prolyl cis-trans isomerase FKBP1A; PPIase FKBP1A; Immunophillin FKBP; Immunophilin FKBP12; FKBP12; FKBP1; FKBP-1A; FKBP-12; FK-binding protein 12; Calstabin-1; 12 kDa FKBP; 12 kDa FK506-binding protein
Target Type Successful Target
Gene Name FKBP1A
Biochemical Class Cis-trans-isomerase
UniProt ID
FKB1A_HUMAN
Ligand General Information  Top
Ligand Name C49-Methyl rapamycin Ligand Info
Canonical SMILES CCOC1CC2CCC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(CC(=O)C(C=C(C(C(C(=O)C(CC(C=CC=CC=C1C)C)C)OC)O)C)C)C(C)CC4CCC(C(C4)OC)O)O)C
InChI 1S/C52H81NO13/c1-11-64-43-29-39-22-20-37(8)52(61,66-39)49(58)50(59)53-24-16-15-19-40(53)51(60)65-44(34(5)27-38-21-23-41(54)45(28-38)62-9)30-42(55)33(4)26-36(7)47(57)48(63-10)46(56)35(6)25-31(2)17-13-12-14-18-32(43)3/h12-14,17-18,26,31,33-35,37-41,43-45,47-48,54,57,61H,11,15-16,19-25,27-30H2,1-10H3/b14-12+,17-13+,32-18+,36-26+/t31-,33-,34-,35-,37-,38+,39+,40+,41-,43+,44+,45-,47-,48+,52-/m1/s1
InChIKey GPZGXSFHPLUMHE-JQEUAWNDSA-N
PubChem Compound ID 5289261
Drug Binding Sites of Target  Top
PDB ID: 1NSG      THE STRUCTURE OF THE IMMUNOPHILIN-IMMUNOSUPPRESSANT FKBP12-RAPAMYCIN COMPLEX INTERACTING WITH HUMAN FRAP
Method X-ray diffraction Resolution 2.20 Å Mutation No [1]
PDB Sequence
GVQVETISPG
10
DGRTFPKRGQ
20
TCVVHYTGML
30
EDGKKFDSSR
40
DRNKPFKFML
50

GKQEVIRGWE
60
EGVAQMSVGQ
70
RAKLTISPDY
80
AYGATGHPGI
90
IPPHATLVFD
100

VELLKLE
Residue
Distance (Å)
TYR26
3.656
PHE36
3.226
ASP37
2.519
PHE46
3.693
GLN53
1.828
GLU54
1.918
VAL55
3.276
ILE56
2.047
Residue
Distance (Å)
TRP59
3.347
TYR82
1.850
HIS87
4.208
ILE90
3.825
ILE91
3.889
LEU97
4.965
PHE99
3.670
PDB ID: 2FAP      THE STRUCTURE OF THE IMMUNOPHILIN-IMMUNOSUPPRESSANT FKBP12-(C16)-ETHOXY RAPAMYCIN COMPLEX INTERACTING WITH HUMA
Method X-ray diffraction Resolution 2.20 Å Mutation No [1]
PDB Sequence
GVQVETISPG
10
DGRTFPKRGQ
20
TCVVHYTGML
30
EDGKKFDSSR
40
DRNKPFKFML
50

GKQEVIRGWE
60
EGVAQMSVGQ
70
RAKLTISPDY
80
AYGATGHPGI
90
IPPHATLVFD
100

VELLKLE
Residue
Distance (Å)
TYR26
3.656
PHE36
3.226
ASP37
2.741
PHE46
3.693
GLN53
2.654
GLU54
2.822
VAL55
3.276
ILE56
2.999
Residue
Distance (Å)
TRP59
3.347
TYR82
2.748
HIS87
4.208
ILE90
3.825
ILE91
3.889
LEU97
4.965
PHE99
3.670
References  Top
REF 1 Refined structure of the FKBP12-rapamycin-FRB ternary complex at 2.2 A resolution. Acta Crystallogr D Biol Crystallogr. 1999 Apr;55(Pt 4):736-44.

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