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 T75243 Target Info
Target Name Serine/threonine-protein kinase mTOR (mTOR)
Synonyms Target of rapamycin; TOR kinase; Rapamycin target protein 1; Rapamycin target protein; Rapamycin and FKBP12 target 1; RAPT1; RAFT1; Mechanistic target of rapamycin; Mammalian target of rapamycin; FRAP2; FRAP1; FRAP; FKBP12-rapamycin complex-associated protein; FKBP-rapamycin associated protein; FK506-binding protein 12-rapamycin complex-associated protein 1
Target Type Successful Target
Gene Name MTOR
Biochemical Class Kinase
UniProt ID
MTOR_HUMAN
Ligand General Information  Top
Ligand Name C15-(R)-Methylthienyl rapamycin 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)C5=CC=C(S5)C
InChI 1S/C55H81NO12S/c1-32-16-12-11-13-17-33(2)42(48-24-20-39(8)69-48)30-41-22-19-38(7)55(64,68-41)52(61)53(62)56-25-15-14-18-43(56)54(63)67-46(35(4)28-40-21-23-44(57)47(29-40)65-9)31-45(58)34(3)27-37(6)50(60)51(66-10)49(59)36(5)26-32/h11-13,16-17,20,24,27,32,34-36,38,40-44,46-47,50-51,57,60,64H,14-15,18-19,21-23,25-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,40+,41+,42-,43+,44-,46+,47-,50-,51+,55-/m1/s1
InChIKey SDSGJAIFUCCAOV-MSLSVLDMSA-N
PubChem Compound ID 6323222
Drug Binding Sites of Target  Top
PDB ID: 3FAP      ATOMIC STRUCTURES OF THE RAPAMYCIN ANALOGS IN COMPLEX WITH BOTH HUMAN FKBP12 AND FRB DOMAIN OF FRAP
Method X-ray diffraction Resolution 1.85 Å Mutation No [1]
PDB Sequence
VAILWHEMWH
117
EGLEEASRLY
127
FGERNVKGMF
137
EVLEPLHAMM
147
ERGPQTLKET
157

SFNQAYGRDL
167
MEAQEWCRKY
177
MKSGNVKDLT
187
QAWDLYYHVF
197
RRIS
Residue
Distance (Å)
LEU120
3.712
GLU121
4.005
SER124
3.460
ARG125
4.312
PHE128
3.463
GLY129
3.693
LYS184
4.921
Residue
Distance (Å)
THR187
3.133
GLN188
3.803
TRP190
3.846
ASP191
3.531
TYR194
3.439
PHE197
3.456
PDB ID: 4FAP      ATOMIC STRUCTURES OF THE RAPAMYCIN ANALOGS IN COMPLEX WITH BOTH HUMAN FKBP12 AND FRB DOMAIN OF FRAP
Method X-ray diffraction Resolution 2.80 Å Mutation No [1]
PDB Sequence
VAILWHEMWH
117
EGLEEASRLY
127
FGERNVKGMF
137
EVLEPLHAMM
147
ERGPQTLKET
157

SFNQAYGRDL
167
MEAQEWCRKY
177
MKSGNVKDLT
187
QAWDLYYHVF
197
RRIS
Residue
Distance (Å)
LEU120
3.401
GLU121
3.865
SER124
3.430
ARG125
4.263
PHE128
3.344
GLY129
3.919
THR187
3.444
Residue
Distance (Å)
GLN188
4.429
TRP190
3.741
ASP191
3.968
TYR193
4.830
TYR194
3.466
PHE197
3.532
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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