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 3CE 0.5 0.708333
3 3FA 0.5 0.708333
4 MBD 0.5 0.809524
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: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4QOM; Ligand: PYG; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4QOM; Ligand: PYG; Similar sites found: 46
This union binding pocket(no: 3) in the query (biounit: 4qom.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5BU2 AMP 0.04976 0.40044 1.32159
2 3QDK QDK 0.004477 0.42175 1.83299
3 2YFB SIN 0.02179 0.41571 1.93798
4 1M2Z BOG 0.01809 0.40356 1.94553
5 1VAY AZA 0.02695 0.40104 2.09059
6 1SZO CAX 0.02195 0.40762 2.33463
7 3G58 988 0.007596 0.4195 2.3622
8 2F67 12B 0.02666 0.40098 2.48447
9 4OKD GLC GLC GLC 0.02537 0.40127 2.64766
10 4CCW VKC 0.0149 0.4124 2.67559
11 5UGW GSH 0.0299 0.42792 2.85714
12 4RJD TFP 0.02211 0.40464 3.0303
13 3HP9 CF1 0.006941 0.43776 3.11203
14 5W3Y ACO 0.02264 0.40463 3.125
15 2OKL BB2 0.00379 0.41725 3.24324
16 1LQY BB2 0.008058 0.40276 3.26087
17 4XNV BUR 0.01033 0.42753 3.32542
18 5JF2 SF7 0.002943 0.41831 3.43137
19 4DR9 BB2 0.01186 0.40228 3.64583
20 1Q1Y BB2 0.001632 0.44215 3.66492
21 1XM4 PIL 0.006659 0.41797 4.27136
22 1XMY ROL 0.01086 0.41626 4.27136
23 1XMU ROF 0.01198 0.40209 4.27136
24 2ALG DAO 0.01411 0.41612 4.34783
25 5CHR 4NC 0.01001 0.42559 4.37956
26 5J32 IPM 0.02176 0.40654 4.4665
27 4O8A 2OP 0.007307 0.40862 4.68432
28 5K8P 6R8 0.01916 0.40392 5.17647
29 1G27 BB1 0.003599 0.41452 5.35714
30 4MGA 27L 0.007048 0.43356 5.88235
31 4MG9 27K 0.02688 0.40062 5.88235
32 4TV1 36M 0.01738 0.41039 5.9761
33 3WXL ADP 0.01806 0.40359 6.10998
34 2F7A BEZ 0.009546 0.4154 6.46552
35 2QYK NPV 0.01469 0.4097 7.16418
36 1JU4 BEZ 0.0156 0.41528 7.53564
37 3G5K BB2 0.01262 0.40104 7.65027
38 1S17 GNR 0.001896 0.42656 8.33333
39 5DW1 5GD 0.02478 0.40316 9.73451
40 3A8H TAY 0.02403 0.40482 10.3774
41 3SVJ 4LI 0.003091 0.41565 11.8227
42 2VWA PTY 0.01621 0.42104 11.8812
43 3KP6 SAL 0.002 0.46202 14.5695
44 3KO0 TFP 0.03862 0.40285 21.7822
45 5TVM PUT 0.02962 0.40317 25.8824
46 3N7S 3N7 0.02285 0.41014 26.9565
Pocket No.: 4; Query (leader) PDB : 4QOM; Ligand: PYG; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4QOM; Ligand: PYG; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4QOM; Ligand: PYG; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4QOM; Ligand: PYG; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4QOM; Ligand: PYG; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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