Receptor
PDB id Resolution Class Description Source Keywords
3PF7 1.9 Å EC: 1.14.12.21 CRYSTAL STRUCTURE OF BOXB WITH MALONATE BOUND TO THE DIIRON AZOARCUS EVANSII DIIRON CENTER EPOXIDASE BENZOYL COENZYME A OXIDOREDUCTASE
Ref.: STRUCTURE AND MECHANISM OF THE DIIRON BENZOYL-COENZ EPOXIDASE BOXB. J.BIOL.CHEM. V. 286 29241 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:482;
Invalid;
none;
submit data
35.453 Cl [Cl-]
FE A:1001;
A:1002;
B:1001;
B:1002;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
MLA A:1004;
B:1004;
Valid;
Valid;
none;
none;
submit data
104.061 C3 H4 O4 C(C(=...
OH A:1003;
B:1003;
Invalid;
Invalid;
none;
none;
submit data
17.007 H O [OH-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PF7 1.9 Å EC: 1.14.12.21 CRYSTAL STRUCTURE OF BOXB WITH MALONATE BOUND TO THE DIIRON AZOARCUS EVANSII DIIRON CENTER EPOXIDASE BENZOYL COENZYME A OXIDOREDUCTASE
Ref.: STRUCTURE AND MECHANISM OF THE DIIRON BENZOYL-COENZ EPOXIDASE BOXB. J.BIOL.CHEM. V. 286 29241 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3PF7 - MLA C3 H4 O4 C(C(=O)O)C....
2 3PM5 - BYC C28 H40 N7 O17 P3 S CC(C)(CO[P....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3PF7 - MLA C3 H4 O4 C(C(=O)O)C....
2 3PM5 - BYC C28 H40 N7 O17 P3 S CC(C)(CO[P....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3PF7 - MLA C3 H4 O4 C(C(=O)O)C....
2 3PM5 - BYC C28 H40 N7 O17 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MLA; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 MLA 1 1
2 AAE 0.6 0.631579
3 98J 0.428571 0.608696
4 0L1 0.411765 0.619048
5 GUA 0.411765 0.65
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PF7; Ligand: MLA; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 3pf7.bio1) has 67 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RC8 STE 0.00009945 0.41427 2.7027
2 3W54 RNB 0.001928 0.45034 3.64742
3 1TV5 N8E 0.03442 0.41772 4.51467
4 4XCP PLM 0.03715 0.412 4.70588
5 1LQY BB2 0.0167 0.4063 6.52174
6 4PGK Y69 0.0002547 0.44283 6.55738
7 2VWA PTY 0.012 0.41575 7.92079
8 3EE4 MYR 0.0001298 0.40895 8.35913
9 3QIN P1Y 0.03817 0.40542 8.66667
10 1XVB BHL 0.0004481 0.43262 9.41177
11 3PVT 3HC 0.000007028 0.47809 20.9003
Pocket No.: 2; Query (leader) PDB : 3PF7; Ligand: MLA; Similar sites found: 3
This union binding pocket(no: 2) in the query (biounit: 3pf7.bio2) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4O1Z MXM 0.009969 0.40136 1.6632
2 5K52 OCD 0.0002673 0.41836 1.88679
3 5K53 STE 0.0001771 0.42106 12.2137
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