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Receptor
PDB id Resolution Class Description Source Keywords
4LAY 1.7 Å EC: 5.2.1.8 CRYSTAL STRUCTURE ANALYSIS OF FKBP52, COMPLEX WITH I63 HOMO SAPIENS FK-506 BINDING DOMAIN HSP90 COCHAPERONE IMMUNOPHILIN PEPTPROLYL ISOMERASE PROTEIN FOLDING ISOMERASE
Ref.: CRYSTAL STRUCTURES OF THE FREE AND LIGAND-BOUND FK1 DOMAIN SEGMENT OF FKBP52 REVEAL A FLEXIBLE INTER-DO HINGE. J.MOL.BIOL. V. 425 4134 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
I63 A:301;
Valid;
none;
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583.669 C32 H41 N O9 CCC(C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LAY 1.7 Å EC: 5.2.1.8 CRYSTAL STRUCTURE ANALYSIS OF FKBP52, COMPLEX WITH I63 HOMO SAPIENS FK-506 BINDING DOMAIN HSP90 COCHAPERONE IMMUNOPHILIN PEPTPROLYL ISOMERASE PROTEIN FOLDING ISOMERASE
Ref.: CRYSTAL STRUCTURES OF THE FREE AND LIGAND-BOUND FK1 DOMAIN SEGMENT OF FKBP52 REVEAL A FLEXIBLE INTER-DO HINGE. J.MOL.BIOL. V. 425 4134 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 4LAY - I63 C32 H41 N O9 CCC(C)(C)C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 4LAX - FK5 C44 H69 N O12 C[C@@H]1C[....
2 4LAY - I63 C32 H41 N O9 CCC(C)(C)C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4LAX - FK5 C44 H69 N O12 C[C@@H]1C[....
2 4LAY - I63 C32 H41 N O9 CCC(C)(C)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: I63; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 I63 1 1
2 AP1 0.724138 0.913793
3 0MC 0.716667 0.846154
4 0MD 0.716667 0.846154
5 37L 0.70339 0.866667
6 0OS 0.641667 0.632911
7 5B8 0.555556 0.772727
8 SB3 0.550459 0.842105
9 37K 0.527778 0.78125
10 5BG 0.464286 0.8
11 SBX 0.444444 0.810345
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LAY; Ligand: I63; Similar sites found with APoc: 33
This union binding pocket(no: 1) in the query (biounit: 4lay.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3OID NDP 1.16279
2 3B1Q NOS 1.78571
3 1EU1 GLC 2.85714
4 1YNH SUO 2.85714
5 2Z6I FMN 3.57143
6 2BTO GTP 3.7037
7 4IPN 1FT 4.28571
8 3ZL8 ADP 4.64286
9 1CS4 GSP 4.71698
10 4ZVV NAD 4.81928
11 4ZVV GN0 4.81928
12 3EWC MCF 5.71429
13 2V8W MGO 6.91244
14 5JE8 NAD 7.28477
15 3M94 M7M 7.40741
16 5YBN AKG 7.5
17 4ZAH T5K 7.5
18 4OHU 2TK 7.85714
19 4OHU NAD 7.85714
20 5ITZ GDP 7.85714
21 5EIB GTP 7.85714
22 4LNU GDP 7.85714
23 5ABX MGP 8.42105
24 1XF1 CIT 9.64286
25 5EYP GDP 10.0592
26 4UXH T5A 10.3261
27 3BXO UPP 11.7155
28 5T46 MGP 12.1212
29 3RYC GTP 13.2867
30 3RYC GDP 13.2867
31 5VGS 9A4 13.3758
32 4UEC MGT 21.7949
33 5T48 MGP 23.4375
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