Receptor
PDB id Resolution Class Description Source Keywords
1TCO 2.5 Å EC: 3.1.3.16 TERNARY COMPLEX OF A CALCINEURIN A FRAGMENT, CALCINEURIN B, FKBP12 AND THE IMMUNOSUPPRESSANT DRUG FK506 (TACROLIMUS) BOS TAURUS COMPLEX (HYDROLASE/ISOMERASE) IMMUNOSUPPRESSANT
Ref.: X-RAY STRUCTURE OF CALCINEURIN INHIBITED BY THE IMMUNOPHILIN-IMMUNOSUPPRESSANT FKBP12-FK506 COMPLEX. CELL(CAMBRIDGE,MASS.) V. 82 507 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:501;
B:502;
B:503;
B:504;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
FE A:506;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
FK5 C:509;
Valid;
none;
submit data
804.018 C44 H69 N O12 C[C@@...
MYR B:508;
Invalid;
none;
submit data
228.371 C14 H28 O2 CCCCC...
PO4 A:507;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
ZN A:505;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TCO 2.5 Å EC: 3.1.3.16 TERNARY COMPLEX OF A CALCINEURIN A FRAGMENT, CALCINEURIN B, FKBP12 AND THE IMMUNOSUPPRESSANT DRUG FK506 (TACROLIMUS) BOS TAURUS COMPLEX (HYDROLASE/ISOMERASE) IMMUNOSUPPRESSANT
Ref.: X-RAY STRUCTURE OF CALCINEURIN INHIBITED BY THE IMMUNOPHILIN-IMMUNOSUPPRESSANT FKBP12-FK506 COMPLEX. CELL(CAMBRIDGE,MASS.) V. 82 507 1995
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1TCO - FK5 C44 H69 N O12 C[C@@H]1C[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1TCO - FK5 C44 H69 N O12 C[C@@H]1C[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1TCO - FK5 C44 H69 N O12 C[C@@H]1C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FK5; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 FK5 1 1
2 FKA 0.746667 0.871429
3 818 0.714286 0.968254
4 858 0.660494 0.847222
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TCO; Ligand: FK5; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 1tco.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4UYF 73B 0.03927 0.40127 4.54545
2 2GCG DGY 0.04942 0.40636 5.60748
3 2IMP LAC 0.02575 0.40933 5.91716
4 1CM0 COA 0.01243 0.40926 7.7381
5 4TYO 39X 0.009297 0.41526 8.13008
6 3JZ0 CLY 0.02301 0.41255 9.34579
7 5XNA SHV 0.008886 0.4338 10.1449
8 3KP6 SAL 0.01637 0.40888 10.2804
9 5GZK BGC BGC BGC 0.03108 0.40537 14.0187
10 5G3R 89A 0.02787 0.40338 18.6916
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