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Receptor
PDB id Resolution Class Description Source Keywords
2V32 2 Å EC: 1.11.1.15 CRYSTAL STRUCTURE OF THE C45S MUTANT OF THE PEROXIREDOXIN 6 OF ARENICOLA MARINA. MONOCLINIC FORM 2 ARENICOLA MARINA OXIDOREDUCTASE PEROXIREDOXINS ANTIOXIDANT ENZYMES ARENICOLA MARINA
Ref.: THE CRYSTAL STRUCTURE OF THE C45S MUTANT OF ANNELID ARENICOLA MARINA PEROXIREDOXIN 6 SUPPORTS ITS ASSIGNMENT TO THE MECHANISTICALLY TYPICAL 2-CYS SUBFAMILY WITHOUT ANY FORMATION OF TOROID-SHAPED DECAMERS. PROTEIN SCI. V. 17 700 20
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEZ A:1222;
B:1220;
C:1222;
D:1221;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
122.121 C7 H6 O2 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2V2G 1.6 Å EC: 1.11.1.15 CRYSTAL STRUCTURE OF THE C45S MUTANT OF THE PEROXIREDOXIN 6 OF ARENICOLA MARINA. MONOCLINIC FORM ARENICOLA MARINA OXIDOREDUCTASE PEROXIREDOXINS ANTIOXIDANT ENZYMES ARENICO
Ref.: THE CRYSTAL STRUCTURE OF THE C45S MUTANT OF ANNELID ARENICOLA MARINA PEROXIREDOXIN 6 SUPPORTS ITS ASSIG THE MECHANISTICALLY TYPICAL 2- CYS SUBFAMILY WITHOU FORMATION OF TOROID- SHAPED DECAMERS. PROTEIN SCI. V. 17 700 2008
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2V41 - BEZ C7 H6 O2 c1ccc(cc1)....
2 2V32 - BEZ C7 H6 O2 c1ccc(cc1)....
3 2V2G - BEZ C7 H6 O2 c1ccc(cc1)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2V41 - BEZ C7 H6 O2 c1ccc(cc1)....
2 2V32 - BEZ C7 H6 O2 c1ccc(cc1)....
3 2V2G - BEZ C7 H6 O2 c1ccc(cc1)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2V41 - BEZ C7 H6 O2 c1ccc(cc1)....
2 2V32 - BEZ C7 H6 O2 c1ccc(cc1)....
3 2V2G - 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 : 2V2G; Ligand: BEZ; Similar sites found with APoc: 148
This union binding pocket(no: 1) in the query (biounit: 2v2g.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3WR7 COA None
2 4R57 ACO None
3 5VM0 9EG None
4 4CQM NAP 1.28755
5 3JQQ FAD 1.28755
6 5V8E CIT 1.71674
7 5L4S 6KX 2.14592
8 5L4S NAP 2.14592
9 5VL2 9EG 2.27273
10 2B3D FAD 2.45098
11 4JKV 1KS 2.57511
12 4LRL TTP 2.57511
13 1AE1 NAP 2.57511
14 5L9O GOP 2.57511
15 6F90 MVL 2.57511
16 3M0J OAF 2.57511
17 1T3Q MCN 2.97619
18 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 3.00429
19 2JDR L20 3.00429
20 2CFC NAD 3.00429
21 2XTZ GSP 3.00429
22 4IVN BMX 3.00429
23 2XAU ADP 3.00429
24 3A4M ADP 3.00429
25 2BCG GER 3.39806
26 1GVE NAP 3.43348
27 1KRH FAD 3.43348
28 1TAD ALF 3.43348
29 1TAD GDP 3.43348
30 1OVD FMN 3.43348
31 1OVD ORO 3.43348
32 4G8R 96P 3.43348
33 1RRV TYD 3.43348
34 2IU8 PLM 3.43348
35 5ZZO FLC 3.48259
36 5CB3 APR 3.82514
37 5HRA DAS 3.86266
38 1UJ2 C5P 3.86266
39 3ZYR ASN NAG NAG BMA MAN MAN NAG NAG 3.86266
40 2TPL HPP 3.86266
41 5XC5 GTP 3.97727
42 2BFR ADP 4.16667
43 3R96 ACO 4.25532
44 3R96 AMP 4.25532
45 3WYF GTP 4.29185
46 1BH2 GSP 4.29185
47 2OM2 GDP 4.29185
48 1FQK GDP 4.29185
49 3CRZ NAP 4.29185
50 1FQJ GDP 4.29185
51 3MF2 AMP 4.29185
52 1XON PIL 4.29185
53 3FUU ADN 4.29185
54 1Y3A GDP 4.29185
55 3KRB NAP 4.29185
56 2C91 NAP 4.72103
57 3EPO MP5 4.72103
58 1HXD BTN 4.72103
59 3C3N FMN 4.72103
60 2ZE7 DST 4.72103
61 2ZE7 AMP 4.72103
62 4B5W PYR 4.72103
63 3WG6 NDP 4.72103
64 2IL4 COA 4.85437
65 1D4O NAP 4.8913
66 1M7B GTP 4.8913
67 4B4D FAD 5.15021
68 3OZ2 OZ2 5.15021
69 5ZBC FAD 5.15021
70 3GD4 FAD 5.15021
71 1IK4 PGH 5.26316
72 4YBN FAD 5.35714
73 1GWN GTP 5.36585
74 6BCA GSP 5.40541
75 4AVB ACO 5.5794
76 1M5B BN1 5.5794
77 1UU1 PMP HSA 5.5794
78 2WSB NAD 5.5794
79 5N81 8Q2 5.5794
80 3MHP FAD 6.00858
81 4WZH FMN 6.00858
82 4YRY FAD 6.00858
83 3L9W FMN 6.00858
84 6ECU SAH 6.00858
85 6BM5 SAM 6.00858
86 2CNT COA 6.25
87 2ODE ALF GDP 6.38298
88 1G8K MGD 6.43777
89 1M1B SPV 6.43777
90 4AF0 IMP 6.43777
91 3IP8 B85 6.45161
92 3HGM ATP 6.80272
93 5JCA FAD 6.86695
94 1ZBQ NAD 6.86695
95 5FSY AR6 6.86695
96 3KTA AP5 7.14286
97 3CV2 OXL 7.29614
98 3CX8 GSP 7.29614
99 5W19 9TD 7.29614
100 4F07 FAD 7.36842
101 1S7N COA 7.69231
102 3FXU TSU 7.72532
103 1SC6 NAD 7.72532
104 1YTM ATP 7.72532
105 3C3Y SAH 7.72532
106 2DX7 CIT 7.89474
107 4KOT CE3 8.02469
108 5BO9 CSF 8.15451
109 5BO9 SIA GAL NGS 8.15451
110 3WXM GTP 8.15451
111 4H2V AMP 8.18182
112 5G5G MCN 8.58369
113 2ZW5 COA 8.58369
114 2DM6 NAP 8.58369
115 3RHC GSH 8.84956
116 6G9I CXX 8.92857
117 1CS4 GSP 8.96226
118 1GA8 DEL 9.01288
119 1GA8 UPF 9.01288
120 5KDO GDP 9.01288
121 1GOT GDP 9.01288
122 1GP2 GDP 9.01288
123 3FSJ D7K 9.01288
124 6CRK GDP 9.01288
125 1HE1 GDP 9.09091
126 6GEH FAD 9.44206
127 4R74 F6P 9.44206
128 1NYT NAP 9.87124
129 1ZD9 GDP 10.1064
130 1J0D 5PA 10.3004
131 2Q4V ACO 10.5882
132 5UY8 AMZ 10.7296
133 4Q9M FPP 10.7296
134 4Q9M 2ZW 10.7296
135 4KVX ACO 10.8974
136 3AY6 NAI 11.1588
137 1N62 MCN 11.1588
138 3REF GDP 11.3402
139 1WQ1 GDP 11.4458
140 2ZR9 DTP 12.0172
141 2VWT PYR 12.0172
142 3KPB SAM 13.1148
143 5GWT NAD 13.3047
144 5O3Q CMP 13.3333
145 6BC0 GSP 13.3333
146 6BCB GSP 22.6027
147 4K7O EKZ 24.4048
148 3ZOA ACR 27.0386
Pocket No.: 2; Query (leader) PDB : 2V2G; Ligand: BEZ; Similar sites found with APoc: 34
This union binding pocket(no: 2) in the query (biounit: 2v2g.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1Y63 ADP 1.63043
2 2X34 UQ8 1.65746
3 2F59 INI 1.91083
4 3OTI TYD 2.14592
5 3O3R NAP 2.57511
6 1P72 ADP 3.00429
7 1UJ2 ADP 3.86266
8 1LQA NDP 3.86266
9 2NV2 GLN 3.86266
10 3CRZ FAD 4.29185
11 1SVK ALF GDP 4.29185
12 1GEE NAD 4.29185
13 1W0J ADP 4.29185
14 1ZQ9 SAM 4.72103
15 1MJH ATP 5.55556
16 1RE8 BD2 6.00858
17 6C6O ENG 6.00858
18 1QXO FMN 6.00858
19 2VPY MGD 6.43777
20 5WX3 COA 6.43777
21 1I1D 16G 6.8323
22 4UTG ANP 6.86695
23 2GKS ADP 6.86695
24 1ZCB GDP 7.29614
25 2ZPA ACO 7.29614
26 6AU6 GDP 7.72532
27 1FNN ADP 7.72532
28 4FZV SAM 8.58369
29 1MH1 GNP 8.60215
30 3AY6 BGC 11.1588
31 2Z77 HE7 12.2302
32 1EU1 MGD 13.3047
33 3O0Q ADN 18.8841
34 3O0Q GDP 18.8841
Pocket No.: 3; Query (leader) PDB : 2V2G; Ligand: BEZ; Similar sites found with APoc: 18
This union binding pocket(no: 3) in the query (biounit: 2v2g.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 5EH0 5NW 0.858369
2 5A89 ADP 3.20513
3 5A89 FMN 3.20513
4 1YNQ NDP 3.86266
5 5A1T NAI 4.10557
6 2BP1 NDP 4.72103
7 1OT6 HC4 4.8
8 4YVZ 3AT 5.15021
9 5OJ7 AR6 5.15021
10 4GA6 AMP 5.5794
11 4CNG SAH 6.00858
12 6CUZ FEV 6.43777
13 4O0L NDP 7.29614
14 2PHN GDP 9.01288
15 1EBG PAH 11.1588
16 2F9W PAU 11.588
17 2X7J TPP 15.4506
18 3O0Q TTP 18.8841
Pocket No.: 4; Query (leader) PDB : 2V2G; Ligand: BEZ; Similar sites found with APoc: 8
This union binding pocket(no: 4) in the query (biounit: 2v2g.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 5B19 TLA None
2 5MW4 5JU 1.71674
3 4D9C PMP 4.72103
4 1XMV ADP 5.5794
5 4UP3 FAD 6.43777
6 4QC6 30N 7.26257
7 5GUD NDP 10.3004
8 4QYS PLR 13.7339
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