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 Tacrolimus Ligand Info
Canonical SMILES CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC
InChI 1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
InChIKey QJJXYPPXXYFBGM-LFZNUXCKSA-N
PubChem Compound ID 445643
Drug Binding Sites of Target  Top
PDB ID: 1BKF      FK506 BINDING PROTEIN FKBP MUTANT R42K/H87V COMPLEX WITH IMMUNOSUPPRESSANT FK506
Method X-ray diffraction Resolution 1.60 Å Mutation Yes [1]
PDB Sequence
GVQVETISPG
10
DGRTFPKRGQ
20
TCVVHYTGML
30
EDGKKFDSSR
40
DKNKPFKFML
50

GKQEVIRGWE
60
EGVAQMSVGQ
70
RAKLTISPDY
80
AYGATGVPGI
90
IPPHATLVFD
100

VELLKLE
Residue
Distance (Å)
TYR26
3.636
PHE36
3.401
ASP37
2.608
LYS42
3.770
PHE46
3.622
GLN53
4.661
GLU54
2.703
VAL55
2.972
Residue
Distance (Å)
ILE56
2.964
TRP59
3.580
ALA81
4.048
TYR82
2.566
VAL87
4.461
ILE90
4.605
ILE91
4.143
PHE99
3.603
PDB ID: 1FKF      ATOMIC STRUCTURE OF FKBP-FK506, AN IMMUNOPHILIN-IMMUNOSUPPRESSANT COMPLEX
Method X-ray diffraction Resolution 1.70 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
3.422
PHE36
3.424
ASP37
2.824
ARG42
3.767
PHE46
3.519
GLN53
4.940
GLU54
2.670
VAL55
2.965
ILE56
2.812
Residue
Distance (Å)
TRP59
3.385
ALA81
3.440
TYR82
2.766
HIS87
3.703
ILE90
4.820
ILE91
3.628
LEU97
4.973
PHE99
3.540
PDB ID: 1FKJ      ATOMIC STRUCTURE OF FKBP12-FK506, AN IMMUNOPHILIN IMMUNOSUPPRESSANT COMPLEX
Method X-ray diffraction Resolution 1.70 Å Mutation No [3]
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
3.480
PHE36
3.414
ASP37
2.784
ARG42
3.685
PHE46
3.646
GLN53
4.866
GLU54
2.687
VAL55
3.136
ILE56
2.804
Residue
Distance (Å)
TRP59
3.446
ALA81
3.637
TYR82
2.756
HIS87
3.654
ILE90
4.999
ILE91
3.621
LEU97
4.869
PHE99
3.581
PDB ID: 2FKE      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 [4]
PDB Sequence
GVQVETISPG
10
DGRTFPKRGQ
20
TCVVHYTGML
30
EDGKKFDSSR
40
DRNKPFKFML
50

GKQEVIRGWE
60
EGVAQMSVGQ
70
RAKLTISPDY
80
AYGATGHPGI
90
IPPHATLVFD
100

VELLKLE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FK5 or .FK52 or .FK53 or :3FK5;style chemicals stick;color identity;select .A:26 or .A:36 or .A:37 or .A:42 or .A:46 or .A:53 or .A:54 or .A:55 or .A:56 or .A:59 or .A:81 or .A:82 or .A:87 or .A:90 or .A:91 or .A:97 or .A:99; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TYR26
3.349
PHE36
3.441
ASP37
2.683
ARG42
3.685
PHE46
3.612
GLN53
4.977
GLU54
2.669
VAL55
3.164
ILE56
2.810
Residue
Distance (Å)
TRP59
3.486
ALA81
3.309
TYR82
2.663
HIS87
3.762
ILE90
4.984
ILE91
3.593
LEU97
4.912
PHE99
3.573
References  Top
REF 1 Conformation of Fk506 in X-Ray Structures of its Complexes with Human Recombinant Fkbp12 Mutants
REF 2 Atomic structure of FKBP-FK506, an immunophilin-immunosuppressant complex. Science. 1991 May 10;252(5007):839-42.
REF 3 Comparative X-ray structures of the major binding protein for the immunosuppressant FK506 (tacrolimus) in unliganded form and in complex with FK506 and rapamycin. Acta Crystallogr D Biol Crystallogr. 1995 Jul 1;51(Pt 4):511-21.
REF 4 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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