Receptor
PDB id Resolution Class Description Source Keywords
2Y3S 1.67 Å NON-ENZYME: OTHER STRUCTURE OF THE TIRANDAMYCINE-BOUND FAD-DEPENDENT TIRANDAMY OXIDASE TAML IN C2 SPACE GROUP STREPTOMYCES SP. 307-9 OXIDOREDUCTASE
Ref.: TIRANDAMYCIN BIOSYNTHESIS IS MEDIATED BY CO-DEPENDE OXIDATIVE ENZYMES NAT.CHEM V. 3 628 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1504;
A:1505;
B:1502;
B:1504;
B:1505;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
FAD A:600;
B:600;
Part of Protein;
Part of Protein;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
GOL A:1501;
A:1502;
A:1503;
B:1501;
B:1503;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MG B:800;
A:800;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
TIR B:700;
Valid;
none;
submit data
403.469 C22 H29 N O6 C[C@H...
TIR MG A:700;
Valid;
none;
submit data
427.78 n/a O=C1N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Y3S 1.67 Å NON-ENZYME: OTHER STRUCTURE OF THE TIRANDAMYCINE-BOUND FAD-DEPENDENT TIRANDAMY OXIDASE TAML IN C2 SPACE GROUP STREPTOMYCES SP. 307-9 OXIDOREDUCTASE
Ref.: TIRANDAMYCIN BIOSYNTHESIS IS MEDIATED BY CO-DEPENDE OXIDATIVE ENZYMES NAT.CHEM V. 3 628 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 2Y3S - TIR C22 H29 N O6 C[C@H]1[C@....
2 2Y3R - TIR C22 H29 N O6 C[C@H]1[C@....
3 2Y4G - TIR C22 H29 N O6 C[C@H]1[C@....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 2Y3S - TIR C22 H29 N O6 C[C@H]1[C@....
2 2Y3R - TIR C22 H29 N O6 C[C@H]1[C@....
3 2Y4G - TIR C22 H29 N O6 C[C@H]1[C@....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 2Y3S - TIR C22 H29 N O6 C[C@H]1[C@....
2 2Y3R - TIR C22 H29 N O6 C[C@H]1[C@....
3 2Y4G - TIR C22 H29 N O6 C[C@H]1[C@....
4 5AWV - T55 GHP 3MY 3FG GHP GHP OMY 3FG N1L NAG MAN n/a n/a
5 2IPI - AKY C42 H53 N O15 CC[C@]1(C[....
6 3PQB - VGP C27 H28 O9 C[C@H]([C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TIR; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 TIR 1 1
2 TIR MG 0.987013 0.927273
3 TRK 0.630435 1
Ligand no: 2; Ligand: TIR MG; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 TIR MG 1 1
2 TIR 0.987013 0.927273
3 TRK 0.623656 0.927273
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Y3S; Ligand: TIR; Similar sites found: 12
This union binding pocket(no: 1) in the query (biounit: 2y3s.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5EOB 5QQ 0.006618 0.4336 1.88088
2 4WUP 3UF 0.02981 0.40326 1.92308
3 1OLM VTQ 0.009393 0.40137 2.23325
4 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 0.003351 0.4193 2.65957
5 3E2M E2M 0.0008709 0.44463 3.78378
6 5ML3 DL3 0.01764 0.4013 4.02685
7 3T50 FMN 0.003493 0.40675 5.46875
8 2AG4 LP3 0.01262 0.42462 5.4878
9 2AG4 OLA 0.01141 0.42462 5.4878
10 3FW9 SLX 0.0001667 0.46241 15.6604
11 3W8X FAD 0.003156 0.44352 39.8113
12 3W8X FTK 0.0007447 0.41649 39.8113
Feedback