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Receptor
PDB id Resolution Class Description Source Keywords
1KW6 1.45 Å EC: 1.13.11.39 CRYSTAL STRUCTURE OF 2,3-DIHYDROXYBIPHENYL DIOXYGENASE (BPHC COMPLEX WITH 2,3-DIHYDROXYBIPHENYL AT 1.45 A RESOLUTION PSEUDOMONAS SP. FOUR TIME REPETITIONS OF THE BETA-ALPHA-BETA-BETA-BETA MOTIFOXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF THE REACTION INTERMEDIATE AND HOMOLOGUE OF AN EXTRADIOL-CLEAVING CATECHOLIC DIOXY J.MOL.BIOL. V. 321 621 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BPY B:401;
Valid;
none;
submit data
186.207 C12 H10 O2 c1ccc...
FE2 B:301;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
MPD B:501;
B:601;
Invalid;
Invalid;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KW6 1.45 Å EC: 1.13.11.39 CRYSTAL STRUCTURE OF 2,3-DIHYDROXYBIPHENYL DIOXYGENASE (BPHC COMPLEX WITH 2,3-DIHYDROXYBIPHENYL AT 1.45 A RESOLUTION PSEUDOMONAS SP. FOUR TIME REPETITIONS OF THE BETA-ALPHA-BETA-BETA-BETA MOTIFOXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF THE REACTION INTERMEDIATE AND HOMOLOGUE OF AN EXTRADIOL-CLEAVING CATECHOLIC DIOXY J.MOL.BIOL. V. 321 621 2002
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1KW6 - BPY C12 H10 O2 c1ccc(cc1)....
2 1KW8 - BPY C12 H10 O2 c1ccc(cc1)....
3 1EIR - BPY C12 H10 O2 c1ccc(cc1)....
4 1KWC - BPY C12 H10 O2 c1ccc(cc1)....
5 1KW9 - BPY C12 H10 O2 c1ccc(cc1)....
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
Ligand no: 1; Ligand: BPY; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BPY 1 1
2 CH9 0.473684 0.8
3 BP3 0.431818 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KW6; Ligand: BPY; 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: 1kw6.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1KW6; Ligand: BPY; 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: 1kw6.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1KW6; Ligand: BPY; 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: 1kw6.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1KW6; Ligand: BPY; 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: 1kw6.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1KW6; Ligand: BPY; 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: 1kw6.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1KW6; Ligand: BPY; Similar sites found with APoc: 55
This union binding pocket(no: 6) in the query (biounit: 1kw6.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2YJ0 420 None
2 5ZM4 9FU 1.36986
3 5ZM4 AKG 1.36986
4 2ZSC BTN 1.41844
5 6C4A PYR 1.71233
6 5YBN AKG 2.05479
7 4PIO AVI 2.05479
8 4QYS PLP SEP 2.39726
9 2R5V HHH 2.39726
10 3VBK COA 2.43902
11 3VBK 0FX 2.43902
12 5IQT 6CU 2.73973
13 5IQT AKG 2.73973
14 4EE7 PIS 2.73973
15 4PSR FUL 2.73973
16 3BEO UD1 2.73973
17 3DX5 DHB 2.7972
18 2ZX7 ZX7 3.08219
19 1EHI ADP 3.08219
20 1IGW PYR 3.42466
21 3NUB UD0 3.42466
22 2UUU FAD 3.76712
23 1IHU ADP 4.10959
24 1TFZ 869 4.45205
25 4JTA NAP 4.45205
26 2P8B NSK 4.45205
27 4A62 ANP 4.79452
28 6G0X RAM GLC GLA NAG NDG NAG 4.79452
29 4R3U 3HC 5.6962
30 4R3U 3KK 5.6962
31 3L02 SN0 5.82192
32 3L02 CP 5.82192
33 1LTT GAL BGC 5.82524
34 1LT3 GAL BGC 5.82524
35 3RDO BTN 5.88235
36 3OUM TOF 6.03448
37 2QRD ATP 6.16438
38 2RDQ AKG 6.25
39 1Y0G 8PP 6.28272
40 5GLN XYP XYP XYP 8.21918
41 5GLN XYS 8.21918
42 4XWM CBI 8.21918
43 4JH6 FCN 8.69565
44 1SQI 869 8.90411
45 2C6Q NDP 9.58904
46 5V3D FCN 10.3448
47 1NKI PPF 11.8519
48 5GG9 8GT 11.9863
49 2P7Q GG6 14.2857
50 3ZGJ RMN 14.726
51 1F1V DHY 37.3288
52 2IGA XX2 37.6712
53 2IGA XXP 37.6712
54 2IGA XX3 37.6712
55 3HPY MCT 38.0137
Pocket No.: 7; Query (leader) PDB : 1KW6; Ligand: BPY; 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: 1kw6.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1KW6; Ligand: BPY; 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: 1kw6.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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