Receptor
PDB id Resolution Class Description Source Keywords
1LKD 1.7 Å EC: 1.13.11.39 CRYSTAL STRUCTURE OF 2,3-DIHYDROXYBIPHENYL 1,2-DIOXYGENASE ( COMPLEXED WITH 2',6'-DICL DIHYDROXYBIPHENYL (DHB) BURKHOLDERIA XENOVORANS EXTRADIOL DIOXYGENASE 23-DIHYDROXYBIPHENYL NON-HEME IRONANAEROBIC PCB BIODEGRADATION OXIDOREDUCTASE
Ref.: IDENTIFICATION AND ANALYSIS OF A BOTTLENECK IN PCB BIODEGRADATION NAT.STRUCT.BIOL. V. 9 934 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BP6 A:300;
A:301;
 Valid;
Valid;
 none;
none;
 submit data
255.097 C12 H8 Cl2 O2 c1cc(...
FE2 A:500;
A:501;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
55.845 Fe [Fe+2...
P6G A:600;
 Invalid;
 none;
 submit data
282.331 C12 H26 O7 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1LGT 1.7 Å EC: 1.13.11.39 CRYSTAL STRUCTURE OF 2,3-DIHYDROXYBIPHENYL 1,2-DIOXYGENASE ( COMPLEXED WITH 2'-CL DIHYDROXYBIPHENYL (DHB) BURKHOLDERIA XENOVORANS EXTRADIOL DIOXYGENASE 23-DIHYDROXYBIPHENYL NON-HEME IRONANAEROBIC PCB BIODEGRADATION OXIDOREDUCTASE
Ref.: IDENTIFICATION AND ANALYSIS OF A BOTTLENECK IN PCB BIODEGRADATION NAT.STRUCT.BIOL. V. 12 934 2002
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1KND - TBU C4 H10 O CC(C)(C)O
2 1KMY Kd = 8 uM BPY C12 H10 O2 c1ccc(cc1)....
3 1LKD - BP6 C12 H8 Cl2 O2 c1cc(c(c(c....
4 1LGT Kd = 0.8 uM BP3 C12 H9 Cl O2 c1ccc(c(c1....
5 1KNF - MBD C7 H8 O2 Cc1cccc(c1....
6 1HAN - TBU C4 H10 O CC(C)(C)O
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1KND - TBU C4 H10 O CC(C)(C)O
2 1KMY Kd = 8 uM BPY C12 H10 O2 c1ccc(cc1)....
3 1LKD - BP6 C12 H8 Cl2 O2 c1cc(c(c(c....
4 1LGT Kd = 0.8 uM BP3 C12 H9 Cl O2 c1ccc(c(c1....
5 1KNF - MBD C7 H8 O2 Cc1cccc(c1....
6 1HAN - TBU C4 H10 O CC(C)(C)O
7 1KW6 - BPY C12 H10 O2 c1ccc(cc1)....
8 1KW8 - BPY C12 H10 O2 c1ccc(cc1)....
9 1EIR - BPY C12 H10 O2 c1ccc(cc1)....
10 1KWC - BPY C12 H10 O2 c1ccc(cc1)....
11 1KW9 - BPY C12 H10 O2 c1ccc(cc1)....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KND - TBU C4 H10 O CC(C)(C)O
2 1KMY Kd = 8 uM BPY C12 H10 O2 c1ccc(cc1)....
3 1LKD - BP6 C12 H8 Cl2 O2 c1cc(c(c(c....
4 1LGT Kd = 0.8 uM BP3 C12 H9 Cl O2 c1ccc(c(c1....
5 1KNF - MBD C7 H8 O2 Cc1cccc(c1....
6 1HAN - TBU C4 H10 O CC(C)(C)O
7 2WL9 - MBD C7 H8 O2 Cc1cccc(c1....
8 1KW6 - BPY C12 H10 O2 c1ccc(cc1)....
9 1KW8 - BPY C12 H10 O2 c1ccc(cc1)....
10 1EIR - BPY C12 H10 O2 c1ccc(cc1)....
11 1KWC - BPY C12 H10 O2 c1ccc(cc1)....
12 1KW9 - BPY C12 H10 O2 c1ccc(cc1)....
13 2ZI8 - SDT C19 H24 O4 Cc1ccc(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BP6; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BP6 1 1
2 BP3 0.488372 0.96
3 3CE 0.444444 0.84
Similar Ligands (3D)
Ligand no: 1; Ligand: BP6; Similar ligands found: 172
No: Ligand Similarity coefficient
1 DC5 0.9602
2 L13 0.9493
3 BPY 0.9401
4 SV4 0.9343
5 6HX 0.9295
6 F5F 0.9284
7 WOE 0.9275
8 JRB 0.9247
9 5VL 0.9245
10 B2T 0.9195
11 S0G 0.9177
12 BCK 0.9174
13 2JM 0.9170
14 S3C 0.9160
15 MPK 0.9155
16 CK2 0.9153
17 CP7 0.9147
18 C2M 0.9143
19 B4O 0.9123
20 49O 0.9121
21 B2Y 0.9119
22 A9P 0.9118
23 977 0.9110
24 1XA 0.9107
25 W29 0.9105
26 A6H 0.9094
27 XDK 0.9093
28 A9O 0.9089
29 BNL 0.9073
30 CLU 0.9063
31 CK1 0.9058
32 HNL 0.9045
33 HNK 0.9029
34 OBP 0.9014
35 NCT 0.9011
36 H70 0.8983
37 C0H 0.8981
38 TI7 0.8978
39 2GD 0.8976
40 CP6 0.8964
41 6J9 0.8960
42 X48 0.8958
43 A9K 0.8951
44 1WC 0.8949
45 BY5 0.8948
46 AU8 0.8947
47 PBQ 0.8946
48 GN6 0.8944
49 EAJ 0.8939
50 GFE 0.8937
51 WVV 0.8935
52 50C 0.8934
53 JF6 0.8930
54 ZYW 0.8926
55 HNH 0.8924
56 JMS 0.8924
57 FMQ 0.8918
58 U2Z 0.8917
59 1CY 0.8917
60 TT4 0.8915
61 A4N 0.8913
62 CMU 0.8908
63 GVG 0.8907
64 6J3 0.8905
65 38B 0.8904
66 78U 0.8898
67 AUV 0.8890
68 22L 0.8889
69 5UD 0.8886
70 SOV 0.8885
71 PYU 0.8880
72 9FG 0.8873
73 DNB 0.8869
74 BPS 0.8868
75 AUT 0.8868
76 46P 0.8867
77 TCC 0.8866
78 SQ4 0.8864
79 89J 0.8850
80 A4T 0.8850
81 NV1 0.8850
82 6W6 0.8847
83 64I 0.8846
84 K80 0.8835
85 N3W 0.8830
86 GL2 0.8829
87 0QW 0.8829
88 AOT 0.8823
89 FPL 0.8820
90 9FH 0.8813
91 XYP XIF 0.8812
92 XIF XYP 0.8812
93 DTR 0.8812
94 1FF 0.8810
95 F16 0.8807
96 TRP 0.8800
97 GL7 0.8799
98 AWE 0.8787
99 GL5 0.8782
100 A7K 0.8782
101 MEX 0.8774
102 92G 0.8771
103 AMQ 0.8770
104 SQ7 0.8769
105 GZQ 0.8768
106 X6P 0.8766
107 CH8 0.8766
108 SAF 0.8765
109 N8Z 0.8765
110 MJ5 0.8761
111 KF5 0.8760
112 CTN 0.8757
113 CC5 0.8752
114 CJB 0.8749
115 DKX 0.8747
116 T2D 0.8746
117 7QS 0.8740
118 A3Q 0.8739
119 KYN 0.8738
120 N2Z 0.8738
121 2KU 0.8735
122 A4Q 0.8733
123 FB4 0.8730
124 A4B 0.8729
125 52C 0.8725
126 MMS 0.8724
127 BRH 0.8712
128 R9G 0.8711
129 TCL 0.8706
130 5AE 0.8706
131 54E 0.8705
132 AVA 0.8696
133 GPK 0.8694
134 16Z 0.8692
135 2TU 0.8686
136 AMR 0.8685
137 URI 0.8683
138 DKZ 0.8680
139 PHE 0.8680
140 J47 0.8676
141 3RP 0.8661
142 I5A 0.8657
143 DPN 0.8642
144 1SF 0.8642
145 SQV 0.8640
146 7Q1 0.8640
147 GPQ 0.8638
148 J27 0.8638
149 9PL 0.8634
150 8CB 0.8630
151 GF4 0.8630
152 DAH 0.8628
153 NOS 0.8623
154 NFA 0.8622
155 THM 0.8618
156 RVE 0.8615
157 ADN 0.8606
158 3VW 0.8603
159 SBK 0.8603
160 5AD 0.8590
161 DK4 0.8587
162 2UB 0.8585
163 8OB 0.8578
164 EF2 0.8576
165 FMC 0.8570
166 HVJ 0.8564
167 FMB 0.8562
168 6EL 0.8561
169 26C 0.8559
170 DTY 0.8557
171 XYP XYP 0.8540
172 DIF 0.8530
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1LGT; Ligand: BP3; 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: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1LGT; Ligand: BP3; 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: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1LGT; Ligand: BP3; 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: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1LGT; Ligand: BP3; 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: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1LGT; Ligand: BP3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1LGT; Ligand: BP3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1LGT; Ligand: BP3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1LGT; Ligand: BP3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 1LGT; Ligand: BP3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 1LGT; Ligand: BP3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 1LGT; Ligand: BP3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 1LGT; Ligand: BP3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 1LGT; Ligand: BP3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 1LGT; Ligand: BP3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 1LGT; Ligand: BP3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 1LGT; Ligand: BP3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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