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Receptor
PDB id Resolution Class Description Source Keywords
3Q3N 1.84 Å EC: 1.14.13.- TOLUENE 4 MONOOXYGENASE HD COMPLEX WITH P-NITROPHENOL PSEUDOMONAS MENDOCINA AROMATIC HYDROCARBON CATABOLISM IRON MULTI-COMPONENT MONOOAROMATIC HYDROXYLATION OXIDOREDUCTASE
Ref.: CRYSTALLOGRAPHIC ANALYSIS OF ACTIVE SITE CONTRIBUTI REGIOSPECIFICITY IN THE DIIRON ENZYME TOLUENE 4-MONOOXYGENASE. BIOCHEMISTRY V. 51 1101 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PE A:513;
Invalid;
none;
submit data
238.278 C10 H22 O6 C(COC...
FE A:509;
A:510;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+3...
NPO A:511;
A:512;
A:514;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
139.109 C6 H5 N O3 c1cc(...
SER B:327;
Invalid;
none;
submit data
105.093 C3 H7 N O3 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TDU 1.74 Å EC: 1.14.13.- TOLUENE 4-MONOOXYGENASE (T4MOHD) BOUND TO PRODUCT AFTER TURN CRYSTAL PSEUDOMONAS MENDOCINA DIIRON OXIDOREDUCTASE
Ref.: IN-CRYSTAL REACTION CYCLE OF A TOLUENE-BOUND DIIRON HYDROXYLASE. NATURE V. 544 191 2017
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3DHH - BML C6 H5 Br O c1cc(ccc1O....
2 3Q3O - IPH C6 H6 O c1ccc(cc1)....
3 3Q14 - PCR C7 H8 O Cc1ccc(cc1....
4 3Q2A - PAB C7 H7 N O2 c1cc(ccc1C....
5 3Q3N - NPO C6 H5 N O3 c1cc(ccc1[....
6 5TDU - PCR C7 H8 O Cc1ccc(cc1....
7 5TDT - MBN C7 H8 Cc1ccccc1
8 3Q3M - Z82 C7 H5 Br O2 c1cc(ccc1C....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3DHH - BML C6 H5 Br O c1cc(ccc1O....
2 3Q3O - IPH C6 H6 O c1ccc(cc1)....
3 3Q14 - PCR C7 H8 O Cc1ccc(cc1....
4 3Q2A - PAB C7 H7 N O2 c1cc(ccc1C....
5 3Q3N - NPO C6 H5 N O3 c1cc(ccc1[....
6 5TDU - PCR C7 H8 O Cc1ccc(cc1....
7 5TDT - MBN C7 H8 Cc1ccccc1
8 3Q3M - Z82 C7 H5 Br O2 c1cc(ccc1C....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3DHH - BML C6 H5 Br O c1cc(ccc1O....
2 3Q3O - IPH C6 H6 O c1ccc(cc1)....
3 3Q14 - PCR C7 H8 O Cc1ccc(cc1....
4 3Q2A - PAB C7 H7 N O2 c1cc(ccc1C....
5 3Q3N - NPO C6 H5 N O3 c1cc(ccc1[....
6 5TDU - PCR C7 H8 O Cc1ccc(cc1....
7 5TDT - MBN C7 H8 Cc1ccccc1
8 3Q3M - Z82 C7 H5 Br O2 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NPO; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 NPO 1 1
2 BPN 0.46875 0.8
3 4NB 0.454545 0.8
4 AAN 0.444444 0.736842
5 PNZ 0.424242 0.657895
6 4NM 0.424242 0.714286
7 259 0.424242 0.675676
8 4NP 0.416667 0.756098
9 4NS 0.416667 0.659574
10 NBZ 0.413793 0.806452
11 4NC 0.411765 0.815789
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TDU; Ligand: PCR; Similar sites found with APoc: 87
This union binding pocket(no: 1) in the query (biounit: 5tdu.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 6AYH C3G 3.8835
3 2QUN FUD 4.7619
4 1Z03 OCH 4.87013
5 2UVO NDG 5.26316
6 1RTW MP5 5.45455
7 4MRP GSH 5.95238
8 2QCX PF1 5.95238
9 5Y02 MXN 5.95238
10 1TO9 HMH 5.95238
11 2VDY HCY 6.16883
12 5X80 SAL 6.25
13 2HFN FMN 6.53595
14 3TL1 JRO 6.91824
15 2F2G HMH 7.14286
16 5CSD ACD 7.14286
17 4LAM 5CU 7.14286
18 5U83 ZN8 7.14286
19 5DCH 1YO 7.29167
20 5ICK FEZ 7.42358
21 5DZ2 212 8.33333
22 2UW1 GVM 8.73786
23 3KFC 61X 8.73786
24 3LN0 52B 8.73786
25 1NRL SRL 8.86076
26 4PGK Y69 9.01639
27 3PF7 MLA 9.52381
28 4IA6 EIC 9.52381
29 2VHW NAI 9.52381
30 3V78 ET 9.52381
31 3NX2 FER 9.52381
32 5K53 STE 9.54198
33 4LHD GLY 9.70874
34 3WHB DCC 10.3093
35 6F1J EDG 10.4615
36 5LX9 OLB 10.6796
37 4LY9 1YY 10.6796
38 1SR7 MOF 10.6796
39 4LY9 S6P 10.6796
40 5OSW DIU 10.6796
41 2WPB ZZI 10.7143
42 4UYF 73B 10.7143
43 3WFD AXO 10.7981
44 5N17 8FK 10.8696
45 2HZL PYR 11.6505
46 4YRD 3IT 11.6505
47 4RC8 STE 11.7117
48 2V95 HCY 11.9048
49 5Y79 3PG 11.9048
50 1K7L 544 11.9048
51 4DFB KAN 12.1118
52 4URX FK1 12.6214
53 5K52 OCD 12.6214
54 3GXO MQA 13.0952
55 6F6E PLM 13.9241
56 5C9J DAO 15.1515
57 1JGS SAL 15.4762
58 5ERM 210 15.4762
59 1B4N GUA 15.4762
60 1LOX RS7 15.4762
61 5FCF GLY GLY GLY 16.6667
62 3CHT 4NB 16.6667
63 2OZ5 7XY 16.6667
64 1PMO PLR 16.6667
65 6GH3 M1P 17.4757
66 1EP2 ORO 17.4757
67 3EE4 MYR 18.4466
68 3IWK NAD 18.4466
69 3GQT UFO 19.0476
70 2F5Z FAD 19.0476
71 1V59 FAD 19.4175
72 3HUJ AGH 19.9187
73 1UO5 PIH 20.5882
74 4NZF ARB 22.619
75 5C2F JTH 22.619
76 5TI9 NFK 23.301
77 4OGQ 2WD 24.1379
78 3JQ7 DX2 24.2718
79 5KOD IAC 26.2136
80 1XVB BHL 27.5862
81 5W97 CHD 33.9286
82 5ZCO CHD 33.9286
83 2OHV NHL 34.5238
84 2XN3 ID8 35
85 1R6N 434 39.2857
86 2XN5 FUN 40
87 4UDB CV7 46.6667
Pocket No.: 2; Query (leader) PDB : 5TDU; Ligand: PCR; 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: 5tdu.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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