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 L-685,818 Ligand Info
Canonical SMILES CCC1C=C(C(C(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC)C)O)C
InChI 1S/C43H69NO13/c1-10-29-18-23(2)37(48)24(3)19-35(54-8)39-36(55-9)20-26(5)43(52,57-39)40(49)41(50)44-16-12-11-13-30(44)42(51)56-38(27(6)32(46)22-33(29)47)25(4)17-28-14-15-31(45)34(21-28)53-7/h17-18,24,26-32,34-39,45-46,48,52H,10-16,19-22H2,1-9H3/b23-18+,25-17+/t24-,26-,27-,28+,29-,30+,31-,32+,34-,35+,36+,37-,38-,39-,43-/m1/s1
InChIKey NOQNPBXNHMZMTC-UGTSZWOVSA-N
PubChem Compound ID 445642
Drug Binding Sites of Target  Top
PDB ID: 6YF0      FKBP12 in complex with the BMP potentiator compound 9 at 1.55 A resolution
Method X-ray diffraction Resolution 1.55 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
3.351
PHE36
3.368
ASP37
2.775
ARG42
3.516
PHE46
3.462
GLU54
2.492
VAL55
3.214
ILE56
2.922
Residue
Distance (Å)
TRP59
3.444
ALA81
3.320
TYR82
2.712
HIS87
3.659
ILE90
4.040
ILE91
3.936
PHE99
3.528
PDB ID: 1FKD      FK-506 BINDING PROTEIN: THREE-DIMENSIONAL STRUCTURE OF THE COMPLEX WITH THE ANTAGONIST L-685,818
Method X-ray diffraction Resolution 1.72 Å Mutation No [2]
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
3.485
PHE36
3.434
ASP37
2.668
ARG42
3.765
PHE46
3.660
GLN53
4.838
GLU54
2.830
VAL55
3.187
Residue
Distance (Å)
ILE56
2.798
TRP59
3.507
ALA81
3.459
TYR82
2.685
HIS87
3.803
ILE91
3.871
LEU97
4.975
PHE99
3.617
References  Top
REF 1 Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury. Cell Chem Biol. 2021 Sep 16;28(9):1271-1282.e12.
REF 2 FK-506-binding protein: three-dimensional structure of the complex with the antagonist L-685,818. J Biol Chem. 1993 May 25;268(15):11335-9.

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