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Receptor
PDB id Resolution Class Description Source Keywords
1S9A 2.47 Å EC: 1.13.11.1 CRYSTAL STRUCTURE OF 4-CHLOROCATECHOL 1,2-DIOXYGENASE FROM R OPACUS 1CP RHODOCOCCUS OPACUS BETA BARREL OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF 4-CHLOROCATECHOL 1,2-DIOXYGENA THE CHLOROPHENOL-UTILIZING GRAM-POSITIVE RHODOCOCCU 1CP. J.BIOL.CHEM. V. 279 27646 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEZ A:306;
B:307;
Valid;
Valid;
none;
none;
submit data
122.121 C7 H6 O2 c1ccc...
FE A:300;
B:301;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+3...
HGP A:304;
B:303;
Invalid;
Invalid;
none;
none;
submit data
706.994 C38 H77 N O8 P CCCCC...
TAM A:305;
Invalid;
none;
submit data
163.215 C7 H17 N O3 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1S9A 2.47 Å EC: 1.13.11.1 CRYSTAL STRUCTURE OF 4-CHLOROCATECHOL 1,2-DIOXYGENASE FROM R OPACUS 1CP RHODOCOCCUS OPACUS BETA BARREL OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF 4-CHLOROCATECHOL 1,2-DIOXYGENA THE CHLOROPHENOL-UTILIZING GRAM-POSITIVE RHODOCOCCU 1CP. J.BIOL.CHEM. V. 279 27646 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1S9A - BEZ C7 H6 O2 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1S9A - BEZ C7 H6 O2 c1ccc(cc1)....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HJQ Ki = 6.5 uM MBD C7 H8 O2 Cc1cccc(c1....
2 3HKP Ki = 310 uM DHB C7 H6 O4 c1cc(c(cc1....
3 3I4V Ki = 0.7 uM 3CE C6 H5 Cl O2 c1cc(c(c(c....
4 3HHY Ki = 3 uM CAQ C6 H6 O2 c1ccc(c(c1....
5 3HJ8 Ki = 1.5 uM 4CL C6 H5 Cl O2 c1cc(c(cc1....
6 3HGI - BEZ C7 H6 O2 c1ccc(cc1)....
7 3HJS Ki = 4 uM MCT C7 H8 O2 Cc1ccc(c(c....
8 3I4Y Ki = 0.09 uM 35C C6 H4 Cl2 O2 c1c(cc(c(c....
9 3HHX Ki = 4.5 uM PYG C6 H6 O3 c1cc(c(c(c....
10 3I51 Ki = 0.02 uM 45C C6 H4 Cl2 O2 c1c(c(cc(c....
11 2BOY - BHO C7 H7 N O2 c1ccc(cc1)....
12 1S9A - BEZ C7 H6 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BEZ; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 BEZ 1 1
2 8OZ 0.517241 0.625
3 8G0 0.481481 0.714286
4 1Y6 0.464286 0.666667
5 NIO 0.433333 0.625
6 PHB 0.428571 0.625
7 PHT 0.423077 0.625
8 3HB 0.419355 0.625
9 MBO 0.413793 0.769231
10 4MA 0.413793 0.909091
11 Z82 0.413793 0.666667
12 174 0.413793 0.666667
13 3BZ 0.40625 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1S9A; Ligand: BEZ; Similar sites found with APoc: 43
This union binding pocket(no: 1) in the query (biounit: 1s9a.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2QV6 GTP 1.55642
2 4AF5 CIT 1.57895
3 2Q16 ITT 1.82648
4 3CH6 NAP 1.94553
5 3CH6 311 1.94553
6 2WTX VDO 1.94553
7 4WB6 ATP 1.94553
8 6A9F 9BF 2.24215
9 2OMN IPH 2.30415
10 3UZO GLU 2.33463
11 1E6E FAD 2.33463
12 4MO2 FDA 2.33463
13 2B5W NAP 2.33463
14 5N53 8NB 2.5641
15 4C0C WVH 2.56959
16 1QMG DMV 2.72374
17 1R37 ETX 2.72374
18 3FQ8 PMP 2.72374
19 1CZA G6P 3.11284
20 1QPB PYM 3.11284
21 2Q4W FAD 3.11284
22 1H74 ADP 3.50195
23 1H74 ILE 3.50195
24 2R5V HHH 3.89105
25 3FXU TSU 3.89105
26 5C9P FUC 4.28016
27 1M3U KPL 4.28016
28 1FHX 4IP 4.65116
29 3BEO UD1 4.66926
30 5KF6 TFB 5.05837
31 5KF6 FAD 5.05837
32 2GKS ADP 5.05837
33 6F5W KG1 5.83658
34 2QCS ANP 6.22568
35 1IYE PGU 7.00389
36 5E70 RCD 7.00389
37 3UPY FOM 8.17121
38 1L5J TRA 8.94942
39 3T3C 017 9.09091
40 2YAJ 4HP 11.6279
41 4O4Z N2O 11.6883
42 3PCJ INO 36
43 1TMX BEZ 48.249
Pocket No.: 2; Query (leader) PDB : 1S9A; Ligand: BEZ; Similar sites found with APoc: 29
This union binding pocket(no: 2) in the query (biounit: 1s9a.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1I8T FAD 1.55642
2 1IQ7 NAG 2.72374
3 4XQC 13D 2.72374
4 4XQC NAD 2.72374
5 2DT3 NAG NAG NAG NAG NAG NAG 2.72374
6 3SFI 3SF 2.9661
7 1HKK NAA NAA AMI 3.50195
8 5TO8 7FM 3.50195
9 5Y9D FAD 3.50195
10 2OQ2 A3P 3.50195
11 4ZSY RW2 3.50195
12 1W4R TTP 3.58974
13 4GBM A3P 3.89105
14 2ZYJ PGU 3.89105
15 4D9M 0JO 3.89105
16 4DOL PLM 4.14747
17 4UXH T5A 4.34783
18 2VVT I24 4.66926
19 3TFJ THG 4.66926
20 5BU2 AMP 5.44747
21 1V47 ADX 5.83658
22 1NWU NAG NAG NAG NDG 6.22568
23 4X28 FDA 7.393
24 1ZOA 140 8.17121
25 3G5S FAD 10.5058
26 3MWS 017 11.1111
27 5F2T PLM 11.6732
28 1T3Q FAD 13.6905
29 4K2G 1OQ 14.1176
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