Receptor
PDB id Resolution Class Description Source Keywords
4QOM 1.65 Å EC: 1.11.1.6 BACILLUS PUMILUS CATALASE WITH PYROGALLOL BOUND BACILLUS PUMILUS CATALASE FOLD CATALASE AND PEROXIDASE OXIDOREDUCTASE
Ref.: UNPRECEDENTED ACCESS OF PHENOLIC SUBSTRATES TO THE ACTIVE SITE OF A CATALASE: SUBSTRATE BINDING AND PEROXIDASE-LIKE REACTIVITY OF BACILLUS PUMILUS CATA MONITORED BY X-RAY CRYSTALLOGRAPHY AND EPR SPECTROS PROTEINS V. 83 853 201
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:507;
B:506;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
HEM B:501;
C:502;
A:502;
A:501;
D:502;
D:501;
C:501;
B:502;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
PYG A:503;
C:503;
C:504;
B:503;
B:504;
D:503;
D:504;
A:504;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
126.11 C6 H6 O3 c1cc(...
CL D:505;
A:505;
A:506;
B:505;
C:505;
C:506;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QOM 1.65 Å EC: 1.11.1.6 BACILLUS PUMILUS CATALASE WITH PYROGALLOL BOUND BACILLUS PUMILUS CATALASE FOLD CATALASE AND PEROXIDASE OXIDOREDUCTASE
Ref.: UNPRECEDENTED ACCESS OF PHENOLIC SUBSTRATES TO THE ACTIVE SITE OF A CATALASE: SUBSTRATE BINDING AND PEROXIDASE-LIKE REACTIVITY OF BACILLUS PUMILUS CATA MONITORED BY X-RAY CRYSTALLOGRAPHY AND EPR SPECTROS PROTEINS V. 83 853 201
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4QOR - 2CH C6 H5 Cl O c1ccc(c(c1....
2 4QON - CAQ C6 H6 O2 c1ccc(c(c1....
3 4QOP - HQE C6 H6 O2 c1cc(ccc1O....
4 4QOO - RCO C6 H6 O2 c1cc(cc(c1....
5 4QOQ - JZ3 C7 H8 O2 COc1ccccc1....
6 4QOM - PYG C6 H6 O3 c1cc(c(c(c....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4QOR - 2CH C6 H5 Cl O c1ccc(c(c1....
2 4QON - CAQ C6 H6 O2 c1ccc(c(c1....
3 4QOP - HQE C6 H6 O2 c1cc(ccc1O....
4 4QOO - RCO C6 H6 O2 c1cc(cc(c1....
5 4QOQ - JZ3 C7 H8 O2 COc1ccccc1....
6 4QOM - PYG C6 H6 O3 c1cc(c(c(c....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1DGB - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 8CAT Kd < 10 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
3 7CAT Kd < 10 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
4 1DGF - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
5 1DGG - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
6 4BLC - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
7 4B7H - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
8 4B7F - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 4B7G - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 4QOR - 2CH C6 H5 Cl O c1ccc(c(c1....
11 4QON - CAQ C6 H6 O2 c1ccc(c(c1....
12 4QOP - HQE C6 H6 O2 c1cc(ccc1O....
13 4QOO - RCO C6 H6 O2 c1cc(cc(c1....
14 4QOQ - JZ3 C7 H8 O2 COc1ccccc1....
15 4QOM - PYG C6 H6 O3 c1cc(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PYG; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 PYG 1 1
2 MBD 0.5 0.809524
3 3CE 0.5 0.708333
4 3FA 0.5 0.708333
5 23A 0.444444 0.904762
6 DBH 0.428571 0.869565
7 CAQ 0.421053 0.85
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QOM; Ligand: PYG; 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: 4qom.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4QOM; Ligand: PYG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4qom.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4QOM; Ligand: PYG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4qom.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4QOM; Ligand: PYG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4qom.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4QOM; Ligand: PYG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4qom.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4QOM; Ligand: PYG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4qom.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4QOM; Ligand: PYG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4qom.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4QOM; Ligand: PYG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4qom.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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