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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 1443 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 1205 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 1039 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 with APoc: 159
This union binding pocket(no: 1) in the query (biounit: 3gl0.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5GLT BGC GAL NAG GAL 1.05634
2 1GQG DCD 1.43266
3 5K7K 6RJ 1.43266
4 3GWT 066 1.7192
5 5F3I 5UJ 1.7192
6 5USZ SKE 1.7301
7 3E8N ATP 1.75953
8 3E8N VRA 1.75953
9 1Q6O LG6 1.85185
10 5JSP DQY 1.99005
11 3HLX PQQ 2.00573
12 5X1M DHB 2.00573
13 6B9R 2HE 2.00573
14 2W5P CL8 2.01342
15 5DQ8 FLF 2.08333
16 1HZP DAO 2.08955
17 1K7U NAG NAG 2.15054
18 1K7V NAG GAL BGC 2.15054
19 3NV3 GAL NAG MAN 2.17391
20 6GNO XDI 2.22222
21 3T4L ZEA 2.22222
22 2Q6B HR2 2.29226
23 3H78 BE2 2.29226
24 2NYA MGD 2.29226
25 4AML GYU 2.33918
26 2UVO NDG 2.33918
27 2UVO NAG 2.33918
28 3JYY PPV 2.43902
29 1U3R 338 2.48963
30 6D61 4AA 2.5641
31 3RIY NAD 2.5641
32 3BJC WAN 2.5788
33 4YZC STU 2.5788
34 1T27 PCW 2.58303
35 2WPB ZZI 2.63158
36 1J3R 6PG 2.63158
37 1I82 BGC BGC 2.6455
38 3W9R A8S 2.6455
39 5IH9 6BF 2.68657
40 2RH1 CAU 2.86533
41 6FBA D48 2.86533
42 3WCA FPS 2.86533
43 3WUC GLC GAL 2.91971
44 2C49 ADN 2.98013
45 3GM5 CIT 3.14465
46 5Y4K AKR 3.15186
47 1H8S AIC 3.1746
48 1DZK PRZ 3.18471
49 2GC0 PAN 3.19149
50 5HCY 60D 3.32326
51 1ULE GLA GAL NAG 3.33333
52 6AP8 BNY 3.34572
53 1GTE FAD 3.4384
54 5HWO HMG 3.4384
55 1GP6 SIN 3.4384
56 1GP6 DH2 3.4384
57 1GP6 QUE 3.4384
58 3B1Q NOS 3.4384
59 1ZZ7 S0H 3.53535
60 3MMH SME 3.59281
61 3M3E GAL A2G NPO 3.72671
62 6BYM HC3 3.94089
63 2XVE FAD 4.01146
64 5GSN FAD 4.01146
65 4J56 FAD 4.01146
66 6AYI C3G 4.0201
67 6A9F 9BF 4.03587
68 1J0D 5PA 4.10557
69 4WVW SLT 4.16667
70 4M1U A2G MBG 4.28571
71 1VPV PLM 4.29799
72 5U3B 7TD 4.34783
73 1ERB ETR 4.37158
74 4U0W 16G 4.47154
75 5H9Q TD2 4.51613
76 4WZH FMN 4.61095
77 1QD1 FON 4.61538
78 5B25 4QJ 4.73373
79 1RL4 BL5 4.78723
80 5G5G MCN 4.80349
81 3V78 ET 4.80769
82 3FW9 SLX 4.87106
83 5C2H 4XU 4.87106
84 6ADI 9UO 4.87106
85 4Q5M ROC 4.92611
86 2D6M LBT 5.03145
87 5XQW 8EU 5.06912
88 5JO1 6LM 5.07463
89 5X20 AOT 5.12821
90 4LA7 A1O 5.13595
91 4LIT AKG 5.15759
92 4HZ0 1AV 5.16432
93 3CL7 HYN 5.19481
94 4Y24 TD2 5.19481
95 5FQK 6NT 5.20446
96 2ZMF CMP 5.29101
97 4GJ3 0XP 5.29801
98 5GP0 GPP 5.36913
99 2WA4 069 5.44413
100 5XVG 8FX 5.46075
101 2ET1 GLV 5.47264
102 2ZJ1 ARJ 5.73066
103 2ZJ1 NAD 5.73066
104 2YKL NLD 6.01852
105 3FSY SCA 6.0241
106 3G08 FEE 6.06061
107 5T2Z 017 6.06061
108 4B1L FRU 6.06061
109 3SAO NKN 6.25
110 1PVN MZP 6.38298
111 1YRO UDP 6.50407
112 4O9S 2RY 6.51163
113 5KJW 53C 6.59026
114 1JQ9 PHE LEU SER TYR LYS 6.61157
115 5A8E XTK 6.66667
116 5N87 N66 6.70927
117 3JRS A8S 6.73077
118 1Y9Q MED 6.77083
119 1Y0G 8PP 6.80628
120 5LGA 6VH 6.87679
121 3KDJ A8S 6.93069
122 4W97 UCA 7
123 5WIU AQD 7.16332
124 3KP6 SAL 7.28477
125 1TT8 PHB 7.31707
126 4MP8 MLI 7.37463
127 4MP8 NAD 7.37463
128 1RDT L79 7.43802
129 2E27 AB0 7.56302
130 2WT9 NIO 7.65957
131 4POJ 2VP 7.79221
132 4M8E 29V 7.79221
133 5UWA 8ND 7.88177
134 3H0A 9RA 7.89474
135 2XMY CDK 8.05369
136 5ML3 DL3 8.05369
137 5JCA FAD 8.09859
138 5T7I LAT NAG GAL 8.3871
139 4F7E 0SH 8.83392
140 4WVO 3UZ 8.83978
141 3E7O 35F 8.88252
142 3T3C 017 9.09091
143 1QY1 PRZ 9.1954
144 1EP2 FMN 9.1954
145 1O5R FR9 9.74212
146 6C8X BVR 10.101
147 3GGU 017 10.101
148 1SIV PSI 10.101
149 5C1M OLC 10.4
150 3U2U UDP 10.6464
151 2O4N TPV 11.1111
152 5NLD LBT 11.5108
153 1A78 TDG 12.6866
154 5A5W GUO 13.0435
155 1W6P NDG GAL 14.9254
156 6EOZ AKG 15.5844
157 3VPB ADP 19.6429
158 4YV5 SVR 20.4918
159 1Z03 OCH 22.9226
Pocket No.: 2; Query (leader) PDB : 3GL0; Ligand: HXX; Similar sites found with APoc: 51
This union binding pocket(no: 2) in the query (biounit: 3gl0.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5FUI APY 1.51515
2 5HMR FDZ 1.7192
3 4F4P 0SB 1.8315
4 5X1M THG 2.00573
5 3OZ2 OZ2 2.29226
6 2I0G I0G 2.33463
7 1K27 MTM 2.4735
8 1VMK GUN 2.52708
9 5E1M SAH 2.90456
10 5E1M PRO PRO LYS ARG ILE ALA 2.90456
11 2A8Y MTA 2.96296
12 4LAX FK5 3.34572
13 1OX5 1PR 3.4384
14 2A0W DIH 3.46021
15 4KQW NAP 3.72493
16 5TO8 7FM 3.90071
17 1B4N GUA 4.01146
18 1SR7 MOF 4.2471
19 6B9T 2HE 4.37637
20 3WV6 GAL BGC 4.39189
21 5VGS 9A7 4.4586
22 5VGS 9A4 4.4586
23 5DXE EST 4.5977
24 2QZO KN1 4.65116
25 5HYR EST 4.65116
26 2QE4 JJ3 4.83871
27 5X7Q GLC GLC GLC GLC GLC 4.87106
28 2J62 GSZ 4.87106
29 5IGL BMF 5.16129
30 2YMZ LAT 5.38462
31 4ASE AV9 5.44413
32 4MG8 27J 5.4902
33 4TUZ 36J 5.4902
34 2BJ4 OHT 5.55556
35 3G5D 1N1 5.59441
36 4R38 RBF 5.71429
37 5W3K 9TY 5.73066
38 5W3K NDP 5.73066
39 1YKD CMP 5.73066
40 5WGD EST 5.74713
41 5AAV GW5 5.95238
42 4NG2 OHN 7.07965
43 3QWI CUE 8.51852
44 5FKP 6UL 9.09091
45 5FLJ QUE 9.13978
46 4UDB CV7 9.55882
47 5W10 CMP 10.7692
48 6GSZ BGC 12.6074
49 6EOZ 58K 15.5844
50 4QXB OGA 16.1765
51 1N5S ADL 19.6429
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