Receptor
PDB id Resolution Class Description Source Keywords
1A8U 1.6 Å EC: 1.11.1.10 CHLOROPEROXIDASE T/BENZOATE COMPLEX STREPTOMYCES AUREOFACIENS HALOPEROXIDASE OXIDOREDUCTASE BENZOATE COMPLEX
Ref.: STRUCTURAL INVESTIGATION OF THE COFACTOR-FREE CHLOROPEROXIDASES. J.MOL.BIOL. V. 279 889 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEZ A:295;
B:294;
Valid;
Valid;
none;
none;
submit data
122.121 C7 H6 O2 c1ccc...
SO4 A:290;
A:292;
A:294;
B:291;
B:293;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1A8U 1.6 Å EC: 1.11.1.10 CHLOROPEROXIDASE T/BENZOATE COMPLEX STREPTOMYCES AUREOFACIENS HALOPEROXIDASE OXIDOREDUCTASE BENZOATE COMPLEX
Ref.: STRUCTURAL INVESTIGATION OF THE COFACTOR-FREE CHLOROPEROXIDASES. J.MOL.BIOL. V. 279 889 1998
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1A8U - 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 3 families.
1 1A8U - BEZ C7 H6 O2 c1ccc(cc1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1A8S - PPI C3 H6 O2 CCC(=O)O
2 1A8U - BEZ C7 H6 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BEZ; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 BEZ 1 1
2 8OZ 0.517241 0.625
3 1Y6 0.464286 0.666667
4 NIO 0.433333 0.625
5 PHB 0.428571 0.625
6 PHT 0.423077 0.625
7 3HB 0.419355 0.625
8 Z82 0.413793 0.666667
9 MBO 0.413793 0.769231
10 174 0.413793 0.666667
11 4MA 0.413793 0.909091
12 3BZ 0.40625 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1A8U; Ligand: BEZ; Similar sites found: 67
This union binding pocket(no: 1) in the query (biounit: 1a8u.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2I74 MAN MAN MAN MAN 0.005267 0.41653 1.5873
2 3C6K SPD 0.01498 0.4329 1.80505
3 3C6K MTA 0.01498 0.4329 1.80505
4 1LYX PGA 0.02425 0.4174 2.01613
5 1GT6 OLA 0.0003207 0.4166 2.23048
6 1LBT T80 0.000004726 0.4397 2.52708
7 2IMG MLT 0.004452 0.41008 2.64901
8 2G2Y MLI 0.00007307 0.5183 3.2491
9 3T1A 5MA 0.006033 0.43047 3.2491
10 4N70 2HX 0.03844 0.41659 3.2491
11 3RSC TYD 0.01825 0.41135 3.2491
12 1Q3Q ANP 0.02494 0.41091 3.2491
13 3IAA TYD 0.02315 0.40296 3.2491
14 4B9Q ATP 0.03186 0.40266 3.2491
15 1NZY BCA 0.01672 0.42421 3.71747
16 1JXZ BCA 0.01705 0.42388 3.71747
17 5DYW 5HF 0.004224 0.46117 3.97112
18 2H7C COA 0.01181 0.45738 3.97112
19 4KYS VIB 0.01357 0.40074 3.97112
20 1GS5 NLG 0.00256 0.47883 4.26357
21 5SYN 71T 0.01101 0.41789 4.329
22 3FAL LO2 0.02686 0.41009 4.51128
23 4C2G ALA ALA ALA ALA 0.009979 0.41428 4.69314
24 2AMT GPP 0.03211 0.40057 5.03145
25 3EQ9 X97 0.000855 0.47984 5.41516
26 3WV1 WHH 0.006971 0.45748 5.84795
27 1RWQ 5AP 0.001398 0.49215 6.13718
28 1UJ5 5RP 0.01934 0.4012 6.1674
29 5CXX FER 0.00003705 0.53901 6.18182
30 1JT2 FER 0.0006325 0.42014 6.34328
31 2BUC 008 0.0003392 0.49492 6.4982
32 1N62 MCN 0.02623 0.41975 6.4982
33 3EBL GA4 0.03364 0.40061 6.4982
34 3HQP ATP 0.02248 0.40125 7.22022
35 2JDR L20 0.04215 0.42058 7.58123
36 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.04215 0.42058 7.58123
37 5A3B APR 0.01802 0.42241 7.59076
38 2WKW W22 0.0007949 0.47373 7.94224
39 3RLF ANP 0.01864 0.41386 8.66426
40 2ZL4 ALA ALA ALA ALA 0.009196 0.40775 8.67347
41 1UWC FER 0.004876 0.42812 8.81226
42 5IKB KAI 0.01296 0.40593 9.38628
43 2HU5 GLY PHE 0.0003478 0.49277 10.1083
44 3QM1 ZYC 0.00003619 0.45794 10.8303
45 5AOA PPI 0.0001648 0.46349 11.1913
46 2BKL ZAH 0.0005402 0.41433 11.1913
47 1GUX ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.01053 0.41753 11.8421
48 5HK9 64O 0.003374 0.45488 12.6354
49 1G42 CP2 0.0006812 0.47343 13.7184
50 5YAS FAC 0.000681 0.47027 15.5642
51 1EB9 HBA 0.0006342 0.41377 15.6489
52 4MYD 164 0.00009122 0.53027 16.6667
53 1WM1 PTB 0.0001472 0.51094 18.0505
54 4G9E C4L 0.0002653 0.49991 18.0505
55 4FBL SPD 0.004511 0.42758 19.8556
56 4C6H HE2 0.007299 0.41435 20.2166
57 1XRO LEU 0.00009215 0.55096 33.935
58 2WTN FER 0.0002292 0.44887 33.935
59 5DJ5 GR2 0.005742 0.42237 35.9551
60 1Y7I SAL 0.000004326 0.57777 36.1011
61 2OCI TYC 0.0002299 0.47074 37.1841
62 4F5Z BEZ 0.002425 0.41481 37.5451
63 4LXH C1E 0.0001591 0.41484 37.9061
64 4O08 PO6 0.002952 0.42863 38.6282
65 4UHF BUA 0.000008745 0.57929 38.9892
66 2RHW C0E 0.0003991 0.50715 40.7942
67 3HSS MLA 0.00002702 0.45109 42.5993
Pocket No.: 2; Query (leader) PDB : 1A8U; Ligand: BEZ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1a8u.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback