Receptor
PDB id Resolution Class Description Source Keywords
6M4U 2.2 Å EC: 5.2.1.8 CRYSTAL STRUCTURE OF FKBP-FRB T2098L MUTANT IN COMPLEX WITH HOMO SAPIENS RAPAMYCIN COMPLEX KINASE ISOMERASE
Ref.: RATIONAL DESIGN AND IMPLEMENTATION OF A CHEMICALLY HETEROTRIMERIZATION SYSTEM. NAT.METHODS V. 17 928 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:205;
A:206;
B:2207;
E:204;
F:2207;
B:2206;
E:203;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
ZN A:204;
F:2204;
B:2201;
F:2202;
B:2202;
B:2203;
E:202;
F:2205;
F:2206;
A:203;
A:202;
F:2201;
B:2205;
B:2204;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
RAP A:201;
E:201;
 Valid;
Valid;
 none;
none;
 submit data
914.172 C51 H79 N O13 C[C@@...
GOL F:2203;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FAP 1.85 Å EC: 5.2.1.8 ATOMIC STRUCTURES OF THE RAPAMYCIN ANALOGS IN COMPLEX WITH BOTH HUMAN FKBP12 AND FRB DOMAIN OF FRAP HOMO SAPIENS FKBP12 FRAP RAPAMYCIN COMPLEX GENE THERAPY CELL CYCLE
Ref.: REFINED STRUCTURE OF THE FKBP12-RAPAMYCIN-FRB TERNARY COMPLEX AT 2.2 A RESOLUTION. ACTA CRYSTALLOGR.,SECT.D V. 55 736 1999
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 3FAP - ARD C55 H81 N O12 S Cc1ccc(s1)....
2 6M4U - RAP C51 H79 N O13 C[C@@H]1CC....
3 1NSG - RAD C52 H81 N O13 CCO[C@H]1C....
4 2FAP - RAD C52 H81 N O13 CCO[C@H]1C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3FAP - ARD C55 H81 N O12 S Cc1ccc(s1)....
2 6M4U - RAP C51 H79 N O13 C[C@@H]1CC....
3 1NSG - RAD C52 H81 N O13 CCO[C@H]1C....
4 2FAP - RAD C52 H81 N O13 CCO[C@H]1C....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 5GPG - RAP C51 H79 N O13 C[C@@H]1CC....
2 3FAP - ARD C55 H81 N O12 S Cc1ccc(s1)....
3 6M4U - RAP C51 H79 N O13 C[C@@H]1CC....
4 1NSG - RAD C52 H81 N O13 CCO[C@H]1C....
5 2FAP - RAD C52 H81 N O13 CCO[C@H]1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RAP; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 RAP 1 1
2 RAD 0.912162 0.96875
3 ARD 0.81761 0.898551
Similar Ligands (3D)
Ligand no: 1; Ligand: RAP; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FAP; Ligand: ARD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3fap.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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