Receptor
PDB id Resolution Class Description Source Keywords
2IPI 1.65 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF ACLACINOMYCIN OXIDOREDUCTASE STREPTOMYCES GALILAEUS ANTHRACYCLINE ACLACINOMYCIN OXIDOREDUCTASE FLAVOENZYME TWINNING MAD
Ref.: STRUCTURE DETERMINATION BY MULTIWAVELENGTH ANOMALOUS DIFFRACTION OF ACLACINOMYCIN OXIDOREDUCTASE: INDICATIONS OF MULTIDOMAIN PSEUDOMEROHEDRAL TWINNING. ACTA CRYSTALLOGR.,SECT.D V. 63 149 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKY A:601;
Valid;
none;
submit data
811.868 C42 H53 N O15 CC[C@...
FAD A:801;
B:801;
C:801;
D:801;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2IPI 1.65 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF ACLACINOMYCIN OXIDOREDUCTASE STREPTOMYCES GALILAEUS ANTHRACYCLINE ACLACINOMYCIN OXIDOREDUCTASE FLAVOENZYME TWINNING MAD
Ref.: STRUCTURE DETERMINATION BY MULTIWAVELENGTH ANOMALOUS DIFFRACTION OF ACLACINOMYCIN OXIDOREDUCTASE: INDICATIONS OF MULTIDOMAIN PSEUDOMEROHEDRAL TWINNING. ACTA CRYSTALLOGR.,SECT.D V. 63 149 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 2IPI - AKY C42 H53 N O15 CC[C@]1(C[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 2IPI - AKY C42 H53 N O15 CC[C@]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: AKY; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 AKY 1 1
2 DRA 0.81203 0.967213
3 AKA 0.70922 1
4 3VL 0.69697 0.95
5 VAK 0.492537 0.616667
6 AKT 0.459459 0.933333
7 ERT 0.407643 0.95
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2IPI; Ligand: AKY; Similar sites found: 8
This union binding pocket(no: 1) in the query (biounit: 2ipi.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FAL SKT 0.04362 0.40664 3.57143
2 5FAL COA 0.04362 0.40664 3.57143
3 3E8T UQ8 0.03433 0.40939 5
4 1ULE GLA GAL NAG 0.009259 0.4169 5.33333
5 3QRC SCR 0.002675 0.45278 7.00637
6 4WVW SLT 0.009585 0.40811 9.02778
7 3FW9 SLX 0.001775 0.434 15.7576
8 3W8X FAD 0.02605 0.40948 42.9487
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