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 NOCARDIOIDES SIMPLEX 3E PIMELOBACTER SIMPLEX BETA BARREL OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF THE HYDROXYQUINOL 1,2-DIOXYGENASE FROM 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 NOCARDIOIDES SIMPLEX 3E PIMELOBACTER SIMPLEX BETA BARREL OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF THE HYDROXYQUINOL 1,2-DIOXYGENASE FROM 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: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 BEZ 1 1
2 8OZ 0.517241 0.625
3 1Y6 0.464286 0.666667
4 NIO 0.433333 0.625
5 PHB 0.428571 0.625
6 PHT 0.423077 0.625
7 3HB 0.419355 0.625
8 Z82 0.413793 0.666667
9 MBO 0.413793 0.769231
10 174 0.413793 0.666667
11 4MA 0.413793 0.909091
12 3BZ 0.40625 0.666667
Ligand no: 2; Ligand: HGX; Similar ligands found: 82
No: Ligand ECFP6 Tc MDL keys Tc
1 LIO 1 1
2 HGX 1 1
3 HGP 1 1
4 6PL 1 1
5 PC7 1 1
6 PLD 1 1
7 XP5 0.935484 1
8 PCW 0.871429 0.981481
9 PCK 0.847222 0.946429
10 PTY 0.80303 0.793103
11 PEH 0.80303 0.793103
12 8PE 0.80303 0.793103
13 PEV 0.80303 0.793103
14 PEF 0.80303 0.793103
15 PSC 0.792208 0.981481
16 9PE 0.791045 0.793103
17 PEE 0.764706 0.810345
18 CD4 0.735294 0.727273
19 PC1 0.732394 0.924528
20 PCF 0.732394 0.924528
21 MC3 0.732394 0.924528
22 PGT 0.714286 0.701754
23 LHG 0.714286 0.701754
24 LOP 0.706667 0.779661
25 L9Q 0.706667 0.779661
26 P5S 0.694444 0.745763
27 LAP 0.685714 0.963636
28 LPC 0.685714 0.963636
29 LP3 0.685714 0.963636
30 3PH 0.681818 0.727273
31 6PH 0.681818 0.727273
32 7PH 0.681818 0.727273
33 LPP 0.681818 0.727273
34 7P9 0.671642 0.727273
35 PX2 0.671642 0.773585
36 ZPE 0.666667 0.779661
37 CN3 0.657895 0.727273
38 L9R 0.65 0.907407
39 GP7 0.638554 0.779661
40 PEK 0.634146 0.779661
41 PGW 0.632911 0.689655
42 PII 0.631579 0.655738
43 CN6 0.631579 0.727273
44 PD7 0.626866 0.727273
45 DR9 0.625 0.689655
46 PGV 0.625 0.689655
47 P6L 0.617284 0.689655
48 PGK 0.617284 0.666667
49 PIF 0.615385 0.645161
50 44G 0.611111 0.701754
51 OZ2 0.609756 0.689655
52 CDL 0.608108 0.722222
53 42H 0.607595 0.946429
54 PIZ 0.604938 0.655738
55 M7U 0.6 0.727273
56 DGG 0.595238 0.666667
57 PSF 0.594595 0.745763
58 PIO 0.592593 0.645161
59 52N 0.592593 0.645161
60 IP9 0.592593 0.655738
61 3PE 0.592105 0.754386
62 DLP 0.574713 0.907407
63 44E 0.573529 0.727273
64 B7N 0.564706 0.645161
65 8ND 0.56338 0.614035
66 PC5 0.56 0.824561
67 PDK 0.55914 0.777778
68 AGA 0.544304 0.701754
69 EPH 0.537634 0.779661
70 3PC 0.531646 0.90566
71 PIE 0.522727 0.629032
72 P3A 0.505618 0.689655
73 T7X 0.505376 0.645161
74 OPC 0.472527 0.963636
75 LPE 0.467532 0.909091
76 NKN 0.452055 0.696429
77 CN5 0.451219 0.745455
78 SPU 0.445783 0.803279
79 3XU 0.44086 0.809524
80 OCB 0.438356 0.796296
81 S12 0.41573 0.716667
82 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: 81
This union binding pocket(no: 1) in the query (biounit: 1tmx.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WT2 3UD 0.003203 0.42131 None
2 1FM9 570 0.006467 0.41084 1.10294
3 3G9E RO7 0.00972 0.40676 1.10701
4 2E2R 2OH 0.006128 0.41676 1.22951
5 3GZ9 D32 0.007655 0.4168 1.48699
6 3WYJ H78 0.00865 0.43212 1.58103
7 4JD3 PLM 0.01162 0.41334 1.70648
8 4JD3 COA 0.0106 0.41334 1.70648
9 3T31 DCQ 0.0217 0.40991 2.04778
10 3T31 FAD 0.02059 0.40962 2.04778
11 1DKF BMS 0.003055 0.41421 2.12766
12 4NB5 2JT 0.001929 0.41021 2.33918
13 5L2J 6UL 0.009725 0.4297 2.38908
14 5L2J 70E 0.01034 0.4297 2.38908
15 3QCP FAD 0.002135 0.42581 2.38908
16 3C88 ARG ARG GLY CYS NH2 0.01113 0.41592 2.38908
17 5EW9 5VC 0.03945 0.41452 2.58303
18 1P0H ACO 0.006209 0.43895 2.73038
19 1P0H COA 0.02708 0.40788 2.73038
20 1HSK FAD 0.01082 0.40693 2.73038
21 3G08 FEE 0.02231 0.40658 2.80702
22 2VBQ BSJ 0.008273 0.411 3.0303
23 5C2H 4XU 0.01037 0.40435 3.07167
24 4P6X HCY 0.004354 0.4209 3.13725
25 5B4B LP5 0.002984 0.42406 3.22581
26 5AAV GW5 0.02408 0.40573 3.57143
27 1K7L 544 0.004607 0.41156 3.81944
28 3SP6 IL2 0.002741 0.40485 3.85965
29 1NHZ 486 0.002023 0.42173 3.92857
30 2NPA MMB 0.006816 0.40121 4.07407
31 3QCQ 3Q0 0.01763 0.4262 4.09556
32 4LY9 1YY 0.008804 0.4206 4.09556
33 4LY9 S6P 0.008427 0.4206 4.09556
34 1OLM VTQ 0.007476 0.40403 4.09556
35 3FEI CTM 0.004918 0.4072 4.11985
36 3LLI FAD 0.001631 0.43239 4.21456
37 1SR7 MOF 0.003171 0.42564 4.2471
38 4OAR 2S0 0.002025 0.41481 4.26357
39 4OMJ 2TX 0.009753 0.40552 4.31655
40 3ZLR X0B 0.005125 0.42247 4.43038
41 5HGZ ACO 0.004267 0.41143 4.93827
42 2J07 HDF 0.02745 0.40017 5.11945
43 2J07 FAD 0.02745 0.40017 5.11945
44 3SCM LGN 0.02456 0.40532 5.31401
45 2Z7I 742 0.02528 0.41169 5.46075
46 1RDT 570 0.005612 0.40637 5.6338
47 3HUJ AGH 0.004855 0.43244 5.69106
48 3RUG DB6 0.01362 0.4119 5.80913
49 3L9R L9R 0.007883 0.41077 6.12245
50 4YDQ ANP 0.009673 0.422 6.14334
51 4YDQ HFG 0.01006 0.42041 6.14334
52 5I96 69Q 0.007181 0.40754 6.14334
53 4MNS 2AX 0.008877 0.42128 6.28931
54 1EWF PC1 0.01361 0.40655 6.48464
55 5XDT ZI7 0.00843 0.40179 6.48464
56 2Q2Y ADP 0.01797 0.42273 7.84983
57 2Q2Y MKR 0.01797 0.42273 7.84983
58 3VET TOY 0.02452 0.40932 7.84983
59 3VET ADP 0.02145 0.40665 7.84983
60 3VET CP 0.02145 0.40665 7.84983
61 4YV5 SVR 0.03976 0.41917 8.19672
62 3E85 BSU 0.005032 0.42497 9.49367
63 4OIV XX9 0.006234 0.4208 9.73451
64 3OKI OKI 0.004952 0.42632 9.87124
65 1YKI NFZ 0.01277 0.40263 10.1382
66 4LAE 1VM 0.02434 0.40335 10.1796
67 4LAE NAP 0.02434 0.40335 10.1796
68 3QUZ QUV 0.01288 0.41623 10.3734
69 5IXK 6EW 0.01071 0.40253 12.7193
70 2D5Z L35 0.03499 0.40911 12.766
71 4ZOM 4Q3 0.02216 0.41669 12.8889
72 4ZBR DIF 0.002935 0.42841 13.3106
73 4ZBR NPS 0.002905 0.4273 13.3106
74 1GHE ACO 0.004134 0.41039 13.5593
75 1EM6 NBG 0.01944 0.40226 13.9932
76 4HBM 0Y7 0.003718 0.40398 15
77 4J7Q B7N 0.009179 0.409 16.7235
78 3I51 6PL 0.0008903 0.44201 31.8519
79 3KMZ EQO 0.004325 0.41424 42.1053
80 2XSU PIE 0.0000292 0.50909 43.3447
81 1DMH LIO 0.00000007095 0.64538 45.3925
Pocket No.: 2; Query (leader) PDB : 1TMX; Ligand: HGX; 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: 1tmx.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1TMX; Ligand: BEZ; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1TMX; Ligand: BEZ; Similar sites found: 28
This union binding pocket(no: 4) in the query (biounit: 1tmx.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3UYK 0CX 0.02805 0.41363 1.70648
2 4WB6 ATP 0.02871 0.40258 1.70648
3 5FBN 5WF 0.0346 0.4067 1.84502
4 2XMY CDK 0.04836 0.41895 2.04778
5 5LP1 71H 0.02056 0.41399 3.07167
6 5EOU ATP 0.0179 0.40709 3.07167
7 2ZRU FMN 0.04433 0.40397 3.41297
8 4CMF PXG 0.01841 0.40961 3.75427
9 2QCS ANP 0.0288 0.40251 4.46735
10 2HFP NSI 0.01892 0.40901 4.60993
11 4ZSY RW2 0.0201 0.40455 5.80205
12 5GM9 CBK 0.03861 0.40086 6.10329
13 5O4J 9KH 0.04217 0.40316 6.56934
14 5O4J SAH 0.04217 0.40316 6.56934
15 3MQG ACO 0.04815 0.40733 6.77083
16 4UUG PXG 0.009868 0.4249 6.82594
17 2ZYI STE 0.01261 0.41948 6.82594
18 3EKK GS2 0.04898 0.40067 6.82594
19 3B4Y F42 0.01397 0.41415 7.16724
20 5K3W PLP 0.01643 0.4017 8.94569
21 3DAA PDD 0.01706 0.40814 9.02527
22 4MZU COA 0.02384 0.40389 9.55631
23 4K49 HFQ 0.03515 0.40738 11.0294
24 1EOC 4NC 0.00003019 0.52628 27.2727
25 3I51 45C 0.0000001034 0.64838 31.8519
26 2BOY BHO 0.0000003735 0.6215 45.2756
27 1DMH MCT 0.0000003378 0.61547 45.3925
28 1S9A BEZ 0.0000002114 0.62514 48.249
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