Receptor
PDB id Resolution Class Description Source Keywords
3GL0 1.75 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF DICAMBA MONOOXYGENASE BOUND TO 3,6 DICHLOROSALICYLIC ACID (DCSA) STENOTROPHOMONAS MALTOPHILIA RIESKE PROTEIN NON-HEME MONONUCLEAR IRON OXYGENASE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF DICAMBA MONOOXYGENASE: A RIESKE NONHEME OXYGENASE THAT CATALYZES OXIDATIVE DEMETHYLATION. J.MOL.BIOL. V. 392 498 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:350;
A:351;
A:352;
B:350;
B:351;
B:352;
B:353;
C:350;
C:351;
C:352;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
FE A:501;
B:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+3...
FES A:500;
B:500;
C:500;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
175.82 Fe2 S2 S1[Fe...
HXX A:600;
B:700;
Valid;
Valid;
none;
none;
submit data
207.011 C7 H4 Cl2 O3 c1cc(...
OXY A:700;
B:600;
Invalid;
Invalid;
none;
none;
submit data
31.999 O2 O=O
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GL0 1.75 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF DICAMBA MONOOXYGENASE BOUND TO 3,6 DICHLOROSALICYLIC ACID (DCSA) STENOTROPHOMONAS MALTOPHILIA RIESKE PROTEIN NON-HEME MONONUCLEAR IRON OXYGENASE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF DICAMBA MONOOXYGENASE: A RIESKE NONHEME OXYGENASE THAT CATALYZES OXIDATIVE DEMETHYLATION. J.MOL.BIOL. V. 392 498 2009
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3GL2 - D3M C8 H6 Cl2 O3 COc1c(ccc(....
2 3GOB - HXX C7 H4 Cl2 O3 c1cc(c(c(c....
3 3GL0 - HXX C7 H4 Cl2 O3 c1cc(c(c(c....
4 3GB4 - D3M C8 H6 Cl2 O3 COc1c(ccc(....
5 3GTS - D3M C8 H6 Cl2 O3 COc1c(ccc(....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3GL2 - D3M C8 H6 Cl2 O3 COc1c(ccc(....
2 3GOB - HXX C7 H4 Cl2 O3 c1cc(c(c(c....
3 3GL0 - HXX C7 H4 Cl2 O3 c1cc(c(c(c....
4 3GB4 - D3M C8 H6 Cl2 O3 COc1c(ccc(....
5 3GTS - D3M C8 H6 Cl2 O3 COc1c(ccc(....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3GL2 - D3M C8 H6 Cl2 O3 COc1c(ccc(....
2 3GOB - HXX C7 H4 Cl2 O3 c1cc(c(c(c....
3 3GL0 - HXX C7 H4 Cl2 O3 c1cc(c(c(c....
4 3GB4 - D3M C8 H6 Cl2 O3 COc1c(ccc(....
5 3GTS - D3M C8 H6 Cl2 O3 COc1c(ccc(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HXX; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 HXX 1 1
2 D3M 0.447368 0.827586
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3GL0; Ligand: HXX; Similar sites found: 64
This union binding pocket(no: 1) in the query (biounit: 3gl0.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5K7K 6RJ 0.01434 0.40999 1.43266
2 5USZ SKE 0.01439 0.41131 1.7301
3 1Q6O LG6 0.007594 0.40942 1.85185
4 5DQ8 FLF 0.01826 0.40196 2.08333
5 1HZP DAO 0.03578 0.40555 2.08955
6 1U3R 338 0.007869 0.41074 2.48963
7 3RIY NAD 0.02835 0.40055 2.5641
8 4YZC STU 0.02005 0.41365 2.5788
9 1T27 PCW 0.04317 0.40218 2.58303
10 2WPB ZZI 0.01732 0.40072 2.63158
11 3W9R A8S 0.007608 0.40495 2.6455
12 2RH1 CAU 0.002192 0.43673 2.86533
13 3WCA FPS 0.01685 0.40795 2.86533
14 2C49 ADN 0.005 0.41997 2.98013
15 2Q8H TF4 0.007212 0.41218 3.15186
16 1H8S AIC 0.01087 0.40619 3.1746
17 1ULE GLA GAL NAG 0.01069 0.40325 3.33333
18 1GP6 SIN 0.01474 0.40797 3.4384
19 1GP6 DH2 0.01474 0.40797 3.4384
20 1GP6 QUE 0.01667 0.4068 3.4384
21 2XVE FAD 0.02481 0.42781 4.01146
22 4J56 FAD 0.0443 0.40404 4.01146
23 1VPV PLM 0.02363 0.40073 4.29799
24 5U3B 7TD 0.008406 0.42547 4.34783
25 1ERB ETR 0.009331 0.42052 4.37158
26 1RL4 BL5 0.0334 0.40852 4.78723
27 5G5G MCN 0.03475 0.40251 4.80349
28 3V78 ET 0.001332 0.43966 4.80769
29 3FW9 SLX 0.004049 0.42629 4.87106
30 5C2H 4XU 0.02187 0.4085 4.87106
31 4Q5M ROC 0.01113 0.42196 4.92611
32 5JO1 6LM 0.01058 0.40844 5.07463
33 5BYZ 4WE 0.003687 0.44444 5.17241
34 2ET1 GLV 0.01202 0.4106 5.47264
35 2YKL NLD 0.003329 0.42142 6.01852
36 3G08 FEE 0.04524 0.40867 6.06061
37 5T2Z 017 0.02283 0.40402 6.06061
38 3SAO NKN 0.008806 0.40428 6.25
39 1YRO UDP 0.01916 0.40137 6.50407
40 1JQ9 PHE LEU SER TYR LYS 0.02824 0.40292 6.61157
41 5A8E XTK 0.01022 0.41415 6.66667
42 5N87 N66 0.02333 0.40928 6.70927
43 3JRS A8S 0.0063 0.4132 6.73077
44 1Y9Q MED 0.005596 0.42794 6.77083
45 5LGA 6VH 0.03266 0.40188 6.87679
46 3KP6 SAL 0.005865 0.41753 7.28477
47 4MP8 NAD 0.02779 0.40844 7.37463
48 2E27 AB0 0.006391 0.40843 7.56302
49 2WT9 NIO 0.01829 0.40061 7.65957
50 4M8E 29V 0.002055 0.44592 7.79221
51 3H0A 9RA 0.001622 0.44498 7.89474
52 2XMY CDK 0.02357 0.42901 8.05369
53 5ML3 DL3 0.02629 0.40869 8.05369
54 5JCA FAD 0.03642 0.40686 8.09859
55 3E7O 35F 0.02436 0.40384 8.88252
56 3T3C 017 0.01338 0.41421 9.09091
57 1QY1 PRZ 0.01264 0.40647 9.1954
58 1O5R FR9 0.01345 0.41788 9.74212
59 3GGU 017 0.02099 0.40458 10.101
60 3U2U UDP 0.02759 0.40343 10.6464
61 2O4N TPV 0.01645 0.40708 11.1111
62 5A5W GUO 0.02052 0.41709 13.0435
63 1W6P NDG GAL 0.01401 0.40523 14.9254
64 1Z03 OCH 0.00887 0.41521 22.9226
Pocket No.: 2; Query (leader) PDB : 3GL0; Ligand: HXX; 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: 3gl0.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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