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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: 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 : 1A8U; Ligand: BEZ; Similar sites found with APoc: 123
This union binding pocket(no: 1) in the query (biounit: 1a8u.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2I74 MAN MAN MAN MAN 1.5873
2 3C6K MTA 1.80505
3 3C6K SPD 1.80505
4 1A8R GTP 1.80995
5 1GT6 OLA 2.23048
6 1LBT T80 2.52708
7 1D6H COA 2.52708
8 1KPG SAH 2.52708
9 4A0S NAP 2.52708
10 4ZDC CO8 2.52708
11 2IMG MLT 2.64901
12 4OB6 S2T 2.88809
13 5JIB OIA 2.88809
14 5NV9 SLB 2.88809
15 1Z8O DEB 2.88809
16 4RF2 NAP 2.94118
17 5TED SKM 3.09735
18 2G2Y MLI 3.2491
19 5LP1 71H 3.2491
20 3T1A 5MA 3.2491
21 1LVK MNT BEF 3.2491
22 3RSC TYD 3.2491
23 1Q3Q ANP 3.2491
24 4B9Q ATP 3.2491
25 1IY8 NAD 3.2491
26 3IAA TYD 3.2491
27 4IZC 1GZ 3.27273
28 4CQM NAP 3.27869
29 5HC0 NPO 3.28767
30 4JBI NDP 3.61011
31 1C3V PDC 3.67347
32 1JXZ BCA 3.71747
33 1NZY BCA 3.71747
34 5WS9 ATP 3.97112
35 5NN0 92H 3.97112
36 4KYS VIB 3.97112
37 4OIV XX9 3.9823
38 1GS5 NLG 4.26357
39 1GS5 ANP 4.26357
40 5SYN 71T 4.329
41 1EJB INJ 4.33213
42 2V2V V12 4.42804
43 3FAL LO2 4.51128
44 3IVM ZPR 4.69314
45 3EYA TDP 4.69314
46 4C2G ALA ALA ALA ALA 4.69314
47 5K0S 0OU 4.69314
48 6BYM HC3 4.92611
49 2AMT GPP 5.03145
50 3RUV ANP 5.05415
51 3F3E LEU 5.05415
52 1H74 ADP 5.06757
53 5L9O GOP 5.22388
54 3EQ9 X97 5.41516
55 6AYI C3G 5.52764
56 5T2U NAP 5.64516
57 1RWQ 5AP 6.13718
58 1UJ5 5RP 6.1674
59 5CXX FER 6.18182
60 1JT2 FER 6.34328
61 5DUF G7A 6.46388
62 2BUC 008 6.4982
63 1N62 MCN 6.4982
64 3EBL GA4 6.4982
65 3KFC 61X 6.71937
66 6IKG MET ALA ALA 6.85921
67 6AM8 PLT 6.85921
68 4ZXF 4S7 7.22022
69 3HQP ATP 7.22022
70 4U9W COA 7.24638
71 2ZYI STE 7.58123
72 2JDR L20 7.58123
73 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 7.58123
74 6CQW HI6 7.58123
75 5A3B APR 7.59076
76 2WKW W22 7.94224
77 4EI7 GDP 7.94224
78 4WKC BIG 8.57143
79 3RLF ANP 8.66426
80 2ZL4 ALA ALA ALA ALA 8.67347
81 1UWC FER 8.81226
82 1H0H 2MD 8.8785
83 5IKB KAI 9.38628
84 5ZCO CHD 9.38628
85 2ZSH GA3 10
86 3VX3 ADP 10.0806
87 2WJG GDP 10.1064
88 2HU5 GLY PHE 10.1083
89 6FCX SAH 10.1083
90 5ZRR 9J3 10.1887
91 6EOP SER LEU ARG PHE LEU TYR GLU GLY 10.4693
92 3QM1 ZYC 10.8303
93 2BKL ZAH 11.1913
94 5AOA PPI 11.1913
95 1GUX ASP LEU TYR CYS TYR GLU GLN LEU ASN 11.8421
96 5HK9 64O 12.6354
97 5EXE 5SR 12.6354
98 4B7X NAP 12.7976
99 1LLF F23 12.9964
100 1L5Y BEF 13.5484
101 1G42 CP2 13.7184
102 5YAS FAC 15.5642
103 1EB9 HBA 15.6489
104 4MYD 164 16.6667
105 1WM1 PTB 18.0505
106 4G9E C4L 18.0505
107 4FBL SPD 19.8556
108 4C6H HE2 20.2166
109 5XH2 NPO 22.7437
110 5ZUN 9JX 33.213
111 1XRO LEU 33.935
112 2WTN FER 33.935
113 6AP8 BNY 35.6877
114 1Y7I SAL 36.1011
115 1IUP ALQ 36.8231
116 2OCI TYC 37.1841
117 4F5Z BEZ 37.5451
118 4LXH C1E 37.9061
119 4O08 PO6 38.6282
120 4UHF BUA 38.9892
121 2RHW C0E 40.7942
122 2WUF KEM 41.8773
123 3HSS MLA 42.5993
Pocket No.: 2; Query (leader) PDB : 1A8U; Ligand: BEZ; Similar sites found with APoc: 33
This union binding pocket(no: 2) in the query (biounit: 1a8u.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1OLM VTQ 1.80505
2 4OMJ 2TX 1.80505
3 4I42 1HA 1.80505
4 1DFO FFO 2.16606
5 3QV9 QV7 2.16606
6 1YC5 NCA 2.52708
7 5X30 4LM 2.52708
8 4BUZ OAD 2.52708
9 4BUZ OCZ 2.52708
10 3BQF SSM 3.09278
11 3OYZ ACO 3.61011
12 2Q7D ANP 3.61011
13 1DL5 SAH 3.61011
14 2H7C COA 3.97112
15 5V49 8WA 4.69314
16 1GZ4 ATP 4.69314
17 5EYP LOC 4.73373
18 5EGH PC 5.05415
19 2VSS ACO 5.07246
20 5I3B HQE 5.41516
21 2J9D ADP 5.88235
22 3CQD ATP 6.85921
23 6CZ7 MGD 7.22022
24 3HQP OXL 7.22022
25 2X3J X3J 7.94224
26 2HS3 FGR 9.74729
27 3HRD MCN 10.625
28 4CFS HQD 10.8303
29 5N2D 8J8 11.1111
30 2HVW DDN 11.9565
31 2JAH NDP 15.7895
32 3RET SAL 21.7822
33 3RET PYR 21.7822
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