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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: 91
This union binding pocket(no: 1) in the query (biounit: 4qom.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 4WG0 CHD None
3 1GYY FHC None
4 2YFB SIN 1.93798
5 1M2Z BOG 1.94553
6 3ZQE DXC 1.96721
7 4LY9 1YY 2.03666
8 2O1O RIS 2.17391
9 2D09 FLV 2.2113
10 1SZO CAX 2.33463
11 3G58 988 2.3622
12 4WGF HX2 2.43902
13 2VVM PRO 2.44399
14 1DTL BEP 2.48447
15 2F67 12B 2.48447
16 2F62 12M 2.48447
17 4OKD GLC GLC GLC 2.64766
18 4CCW VKC 2.67559
19 3TKY N7I 2.71739
20 3G5N PB2 2.73109
21 2HZL PYR 2.73973
22 5UGW GSH 2.85714
23 1SO2 666 2.85714
24 4RJD TFP 3.0303
25 3BJC WAN 3.05499
26 1XX4 BAM 3.06513
27 3HP9 CF1 3.11203
28 5W3Y ACO 3.125
29 5X13 HC4 3.19149
30 2OKL BB2 3.24324
31 3AQT RCO 3.26531
32 4XNV BUR 3.32542
33 5JF2 SF7 3.43137
34 4CFS HQD 3.48432
35 5EQ8 HSO 3.61011
36 1Q1Y BB2 3.66492
37 3OU2 SAH 3.66972
38 3G4Q MCH 4.10959
39 1XM4 PIL 4.27136
40 1XMY ROL 4.27136
41 3UNG ADP 4.27699
42 2ALG DAO 4.34783
43 5XNA SHV 4.34783
44 5CHR 4NC 4.37956
45 4ZGP ADP 4.43686
46 1VR0 3SL 4.45344
47 5J32 IPM 4.4665
48 1XON PIL 4.58453
49 3NJQ NJQ 4.66321
50 4O8A 2OP 4.68432
51 5XJD 87L 5
52 6CB2 OLC 5.11945
53 5K8P 6R8 5.17647
54 4O4Z N2O 5.19481
55 3HYW DCQ 5.34884
56 1G27 BB1 5.35714
57 2D5X L35 5.47945
58 3M6P BB2 5.69948
59 1JGS SAL 5.7971
60 2QA8 GEN 5.81395
61 5LX9 OLB 5.86319
62 4MGA 27L 5.88235
63 4TV1 36M 5.9761
64 5N26 CPT 6.04396
65 5C9J DAO 6.06061
66 3WXL ADP 6.10998
67 1EI6 PPF 6.15764
68 2GJ5 VD3 6.79012
69 3M3E GAL A2G NPO 7.45342
70 3G5K BB2 7.65027
71 1UI0 URA 7.80488
72 1S17 GNR 8.33333
73 5C1M OLC 8.44595
74 1FK5 OLA 8.60215
75 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 9.09091
76 3G08 FEE 9.09091
77 3A8H TAY 10.3774
78 1ZEI CRS 11.3208
79 4EOX 0S5 11.8227
80 2VWA PTY 11.8812
81 4OGQ 7PH 12.2905
82 5LWY OLB 12.605
83 5TVI MYR 13.0435
84 3KP6 SAL 14.5695
85 5ZCO CHD 14.8936
86 5Y02 HBX 16.8224
87 3KO0 TFP 21.7822
88 5TPX 7H7 22.7642
89 2Y69 CHD 23.7113
90 5TVM PUT 25.8824
91 3N7S 3N7 26.9565
Pocket No.: 2; Query (leader) PDB : 4QOM; Ligand: PYG; Similar sites found with APoc: 11
This union binding pocket(no: 2) in the query (biounit: 4qom.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4MRP GSH 1.42566
2 5OSW DIU 1.62933
3 3UG4 AHR 2.44399
4 3K4Z CBI 2.76817
5 5MUL BDP 2.78422
6 2IFB PLM 3.05344
7 4NDN PPK 4.05063
8 5CSD ACD 4.40252
9 4URG C2E 5.38922
10 5YEE LAB 7.35294
11 1U7T TDT 8.42912
Pocket No.: 3; Query (leader) PDB : 4QOM; Ligand: PYG; Similar sites found with APoc: 23
This union binding pocket(no: 3) in the query (biounit: 4qom.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1UAY ADN 1.23967
2 5BU2 AMP 1.32159
3 3QDK QDK 1.83299
4 2ATJ BHO 1.94805
5 4LY9 S6P 2.03666
6 1VAY AZA 2.09059
7 5X3R 7Y3 2.43902
8 2ITM XUL 2.47934
9 1LQY BB2 3.26087
10 2BZ1 TAU 3.57143
11 4DR9 BB2 3.64583
12 1XMU ROF 4.27136
13 6AZQ C5J 4.58015
14 1AQU A3P 5.05051
15 1MID LAP 5.49451
16 4MG9 27K 5.88235
17 2F7A BEZ 6.46552
18 2QYK NPV 7.16418
19 1JU4 BEZ 7.53564
20 2JAP J01 10.1215
21 5MTE BB2 10.9489
22 3UWB BB2 14.9351
23 5TVF PUT 25.8824
Pocket No.: 4; Query (leader) PDB : 4QOM; Ligand: PYG; Similar sites found with APoc: 7
This union binding pocket(no: 4) in the query (biounit: 4qom.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5CQG 55C 2.03666
2 3T31 FAD 2.97483
3 4ZVV NAD 4.51807
4 4ZVV GN0 4.51807
5 3GWT 066 4.81586
6 3O01 DXC 4.87013
7 1ZOY UQ1 14.5631
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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