Receptor
PDB id Resolution Class Description Source Keywords
1TMX 1.75 Å EC: 1.13.11.37 CRYSTAL STRUCTURE OF HYDROXYQUINOL 1,2-DIOXYGENASE FROM NOCA SIMPLEX 3E PIMELOBACTER SIMPLEX BETA BARREL OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF THE HYDROXYQUINOL 1,2-DIOXYGEN NOCARDIOIDES SIMPLEX 3E, A KEY ENZYME INVOLVED IN POLYCHLORINATED AROMATICS BIODEGRADATION. J.BIOL.CHEM. V. 280 21144 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEZ A:881;
B:882;
Valid;
Valid;
none;
none;
submit data
122.121 C7 H6 O2 c1ccc...
CL A:891;
Invalid;
none;
submit data
35.453 Cl [Cl-]
CU A:871;
Part of Protein;
none;
submit data
63.546 Cu [Cu+2...
FE A:861;
B:862;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+3...
HGX A:851;
B:852;
Valid;
Valid;
none;
none;
submit data
706.994 C38 H77 N O8 P CCCCC...
SO4 A:902;
B:901;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TMX 1.75 Å EC: 1.13.11.37 CRYSTAL STRUCTURE OF HYDROXYQUINOL 1,2-DIOXYGENASE FROM NOCA SIMPLEX 3E PIMELOBACTER SIMPLEX BETA BARREL OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF THE HYDROXYQUINOL 1,2-DIOXYGEN NOCARDIOIDES SIMPLEX 3E, A KEY ENZYME INVOLVED IN POLYCHLORINATED AROMATICS BIODEGRADATION. J.BIOL.CHEM. V. 280 21144 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1TMX - HGX C38 H77 N O8 P CCCCCCCCCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1TMX - HGX C38 H77 N O8 P CCCCCCCCCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1TMX - HGX C38 H77 N O8 P CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BEZ; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 BEZ 1 1
2 173 0.555556 0.666667
3 8OZ 0.517241 0.625
4 8G0 0.481481 0.714286
5 1Y6 0.464286 0.666667
6 NIO 0.433333 0.625
7 PHB 0.428571 0.625
8 PHT 0.423077 0.625
9 3HB 0.419355 0.625
10 4MA 0.413793 0.909091
11 174 0.413793 0.666667
12 Z82 0.413793 0.666667
13 MBO 0.413793 0.769231
14 3BZ 0.40625 0.666667
15 OVV 0.40625 0.909091
Ligand no: 2; Ligand: HGX; Similar ligands found: 94
No: Ligand ECFP6 Tc MDL keys Tc
1 LIO 1 1
2 HGX 1 1
3 HGP 1 1
4 PC7 1 1
5 PX4 1 1
6 6PL 1 1
7 PLD 1 1
8 XP5 0.935484 1
9 HXG 0.873016 1
10 PCW 0.871429 0.981481
11 PCK 0.847222 0.946429
12 PTY 0.80303 0.793103
13 PEH 0.80303 0.793103
14 PEV 0.80303 0.793103
15 PEF 0.80303 0.793103
16 8PE 0.80303 0.793103
17 PSC 0.792208 0.981481
18 9PE 0.791045 0.793103
19 PEE 0.764706 0.810345
20 CD4 0.735294 0.727273
21 MC3 0.732394 0.924528
22 PC1 0.732394 0.924528
23 PCF 0.732394 0.924528
24 LHG 0.714286 0.701754
25 PGT 0.714286 0.701754
26 L9Q 0.706667 0.779661
27 LOP 0.706667 0.779661
28 6OU 0.706667 0.779661
29 P5S 0.694444 0.745763
30 LP3 0.685714 0.963636
31 LPC 0.685714 0.963636
32 LAP 0.685714 0.963636
33 LPP 0.681818 0.727273
34 3PH 0.681818 0.727273
35 7PH 0.681818 0.727273
36 F57 0.681818 0.727273
37 6PH 0.681818 0.727273
38 7P9 0.671642 0.727273
39 PX2 0.671642 0.773585
40 PX8 0.671642 0.773585
41 ZPE 0.666667 0.779661
42 CN3 0.657895 0.727273
43 PA8 0.656716 0.773585
44 POV 0.65 0.907407
45 L9R 0.65 0.907407
46 GP7 0.638554 0.779661
47 PEK 0.634146 0.779661
48 D3D 0.632911 0.689655
49 PGW 0.632911 0.689655
50 PII 0.631579 0.655738
51 CN6 0.631579 0.727273
52 PD7 0.626866 0.727273
53 PGV 0.625 0.689655
54 DR9 0.625 0.689655
55 P6L 0.617284 0.689655
56 PGK 0.617284 0.666667
57 PIF 0.615385 0.645161
58 44G 0.611111 0.701754
59 P50 0.609756 0.745763
60 OZ2 0.609756 0.689655
61 CDL 0.608108 0.722222
62 42H 0.607595 0.946429
63 PIZ 0.604938 0.655738
64 D21 0.6 0.714286
65 M7U 0.6 0.727273
66 DGG 0.595238 0.666667
67 PSF 0.594595 0.745763
68 43Y 0.594203 0.962264
69 PIO 0.592593 0.645161
70 IP9 0.592593 0.655738
71 52N 0.592593 0.645161
72 3PE 0.592105 0.754386
73 DLP 0.574713 0.907407
74 44E 0.573529 0.727273
75 B7N 0.564706 0.645161
76 8ND 0.56338 0.614035
77 PC5 0.56 0.824561
78 PDK 0.55914 0.777778
79 AGA 0.544304 0.701754
80 EPH 0.537634 0.779661
81 3PC 0.531646 0.90566
82 PIE 0.522727 0.629032
83 P3A 0.505618 0.689655
84 T7X 0.505376 0.645161
85 OPC 0.472527 0.963636
86 LPE 0.467532 0.909091
87 NKO 0.452055 0.696429
88 NKN 0.452055 0.696429
89 CN5 0.451219 0.745455
90 SPU 0.445783 0.803279
91 3XU 0.44086 0.809524
92 OCB 0.438356 0.796296
93 S12 0.41573 0.716667
94 NKP 0.402439 0.684211
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TMX; Ligand: HGX; 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: 1tmx.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1TMX; Ligand: HGX; 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: 1tmx.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1TMX; Ligand: BEZ; 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: 1tmx.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1TMX; Ligand: BEZ; 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: 1tmx.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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