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 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
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
3.607
PHE36
3.612
ASP37
2.773
ARG42
3.367
PHE46
3.515
GLN53
2.567
GLU54
2.803
VAL55
3.214
Residue
Distance (Å)
ILE56
2.918
TRP59
3.411
TYR82
2.477
HIS87
4.042
ILE90
3.884
ILE91
3.816
PHE99
3.825
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
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
3.545
PHE36
3.357
ASP37
2.667
ARG42
3.650
PHE46
3.572
GLN53
2.665
GLU54
2.812
VAL55
3.107
Residue
Distance (Å)
ILE56
2.839
TRP59
3.416
TYR82
2.626
HIS87
4.200
ILE90
3.744
ILE91
3.648
PHE99
3.541
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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