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Receptor
PDB id Resolution Class Description Source Keywords
2WL9 1.9 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF CATECHOL 2,3-DIOXYGENASE RHODOCOCCUS SP. DK17 AROMATIC HYDROCARBONS CATABOLISM IRON OXIDOREDUCTASE
Ref.: SUBSTRATE-BINDING MECHANISM OF A TYPE I EXTRADIOL DIOXYGENASE. J.BIOL.CHEM. V. 285 34643 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE A:1301;
B:1300;
C:1300;
D:1301;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
GOL A:1303;
A:1304;
D:1302;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MBD B:1301;
D:1303;
Valid;
Valid;
none;
none;
submit data
124.137 C7 H8 O2 Cc1cc...
MG A:1302;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WL9 1.9 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF CATECHOL 2,3-DIOXYGENASE RHODOCOCCUS SP. DK17 AROMATIC HYDROCARBONS CATABOLISM IRON OXIDOREDUCTASE
Ref.: SUBSTRATE-BINDING MECHANISM OF A TYPE I EXTRADIOL DIOXYGENASE. J.BIOL.CHEM. V. 285 34643 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 2WL9 - MBD C7 H8 O2 Cc1cccc(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 2WL9 - MBD C7 H8 O2 Cc1cccc(c1....
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: MBD; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 MBD 1 1
2 2MY 0.583333 0.736842
3 PYG 0.5 0.809524
4 JZ0 0.444444 0.777778
5 3CE 0.4 0.772727
6 3FA 0.4 0.772727
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WL9; Ligand: MBD; Similar sites found with APoc: 52
This union binding pocket(no: 1) in the query (biounit: 2wl9.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4WKB TDI 1.63934
2 2MAS PIR 2.29508
3 5HCV 60R 2.33463
4 4CCK OGA 2.62295
5 2R42 FPS 2.62295
6 4CCN OGA 2.62295
7 4CCO OGA 2.62295
8 5X1M DHB 2.62295
9 3MKN DNB 2.95082
10 4HKP TKW 2.95082
11 1P0Z FLC 3.05344
12 2PYW ADP 3.27869
13 4AZJ SEP PLP 3.27869
14 2QCD U5P 3.46154
15 6G0X RAM GLC GLA NAG NDG NAG 3.60656
16 3ZGJ RMN 3.60656
17 3UXL CFI 3.60656
18 5FD0 NAG 3.60656
19 1TFZ 869 3.93443
20 6D6L FY4 4.11765
21 3KDJ A8S 4.45545
22 5EJ2 NAD 4.54545
23 4MG8 27J 4.70588
24 2NSX IFM 5.2459
25 2EAE LBT 5.2459
26 2VOT NHV 5.90164
27 4R5Z PMP 6.22951
28 3V78 ET 6.73077
29 6GG9 FMN 6.79012
30 3GM5 CIT 6.91824
31 1N1D C2G 6.97674
32 1XIM XYL 7.54098
33 3VC3 C6P 9.18033
34 4JH6 FCN 9.42029
35 3OUM TOF 9.48276
36 5V3D FCN 9.65517
37 2P7Q GG6 9.77444
38 2DYS PGV 10.1695
39 5ZCO PGV 10.1695
40 2DYR PGV 10.1695
41 5Z84 PGV 10.1695
42 1NKI PPF 10.3704
43 2R5V HHH 10.8197
44 2HKA C3S 13.0769
45 1QIN GIP 13.6612
46 2IFB PLM 13.7405
47 2IGA XX2 18.0328
48 1F1V DHY 18.0328
49 2IGA XXP 18.0328
50 2IGA XX3 18.0328
51 2CB3 MLD 25.1429
52 3HPY MCT 42.623
Pocket No.: 2; Query (leader) PDB : 2WL9; Ligand: MBD; 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: 2wl9.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2WL9; Ligand: MBD; 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: 2wl9.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2WL9; Ligand: MBD; 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: 2wl9.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2WL9; Ligand: MBD; Similar sites found with APoc: 12
This union binding pocket(no: 5) in the query (biounit: 2wl9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4ZO3 C6L 1.36054
2 3DU4 KAP 2.29508
3 2WK1 SAH 2.29508
4 3TI8 LNV 2.53165
5 1UJ2 C5P 3.57143
6 1UJ2 ADP 3.57143
7 4OAR 2S0 3.87597
8 3BEJ MUF 4.62185
9 6AYB KKK 6.88525
10 6HL8 GUA 7.21311
11 2Z6C FMN 10.0775
12 5HZ9 5M8 15.5556
Pocket No.: 6; Query (leader) PDB : 2WL9; Ligand: MBD; 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: 2wl9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2WL9; Ligand: MBD; 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: 2wl9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2WL9; Ligand: MBD; 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: 2wl9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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