Receptor
PDB id Resolution Class Description Source Keywords
1HAN 1.9 Å EC: 1.13.11.39 CRYSTAL STRUCTURE OF THE BIPHENYL-CLEAVING EXTRADIOL DIOXYGE A PCB-DEGRADING PSEUDOMONAD BURKHOLDERIA XENOVORANS EXTRADIOL DIOXYGENASE OXIDOREDUCTASE (OXYGENASE)
Ref.: CRYSTAL STRUCTURE OF THE BIPHENYL-CLEAVING EXTRADIO DIOXYGENASE FROM A PCB-DEGRADING PSEUDOMONAD. SCIENCE V. 270 976 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE A:500;
A:501;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
55.845 Fe [Fe+3...
TBU A:600;
 Valid;
 none;
 submit data
74.122 C4 H10 O CC(C)...
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: TBU; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TBU 1 1
2 CNH 0.416667 0.714286
Similar Ligands (3D)
Ligand no: 1; Ligand: TBU; Similar ligands found: 66
No: Ligand Similarity coefficient
1 GB 1.0000
2 03S 1.0000
3 FUS 1.0000
4 FPO 1.0000
5 TMO 1.0000
6 2PA 1.0000
7 BF4 1.0000
8 PO4 1.0000
9 2HP 1.0000
10 ART 0.9907
11 PEJ 0.9813
12 9XN 0.9793
13 WO6 0.9754
14 TB0 0.9491
15 TAN 0.9490
16 ETF 0.9427
17 HSW 0.9406
18 LAC 0.9357
19 2A3 0.9324
20 BEF 0.9310
21 IPA 0.9294
22 2PO 0.9279
23 78T 0.9229
24 VSO 0.9226
25 MMQ 0.9185
26 8FH 0.9177
27 FAH 0.9166
28 1BP 0.9152
29 ACM 0.9103
30 GOA 0.9087
31 PYR 0.9081
32 F50 0.9074
33 PPI 0.9060
34 ACT 0.9023
35 GOL 0.9006
36 HVB 0.8994
37 NIE 0.8980
38 SEY 0.8978
39 AF3 0.8967
40 ALA 0.8960
41 J3K 0.8951
42 GXV 0.8939
43 GLY 0.8917
44 2OP 0.8899
45 ALQ 0.8874
46 F3V 0.8865
47 R3W 0.8852
48 HBS 0.8836
49 DAL 0.8834
50 AKR 0.8809
51 GLV 0.8803
52 KCS 0.8797
53 MCH 0.8797
54 HAE 0.8790
55 OXM 0.8788
56 TSZ 0.8787
57 HBR 0.8784
58 3ZS 0.8757
59 NHY 0.8710
60 AGU 0.8702
61 TAY 0.8701
62 2A1 0.8684
63 OXL 0.8681
64 HLT 0.8624
65 VN4 0.8534
66 PPF 0.8523
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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