Receptor
PDB id Resolution Class Description Source Keywords
5DQY 1.4 Å NON-ENZYME: OTHER A FULLY OXIDIZED HUMAN THIOREDOXIN HOMO SAPIENS OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF FULLY OXIDIZED HUMAN THIOREDOX BIOCHEM.BIOPHYS.RES.COMMUN. V. 467 218 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:403;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
BEZ A:401;
Valid;
none;
submit data
122.121 C7 H6 O2 c1ccc...
CL A:402;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5DQY 1.4 Å NON-ENZYME: OTHER A FULLY OXIDIZED HUMAN THIOREDOXIN HOMO SAPIENS OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF FULLY OXIDIZED HUMAN THIOREDOX BIOCHEM.BIOPHYS.RES.COMMUN. V. 467 218 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5DQY - 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 1068 families.
1 5DQY - BEZ C7 H6 O2 c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5DQY - 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 : 5DQY; Ligand: BEZ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5dqy.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5DQY; Ligand: BEZ; Similar sites found: 42
This union binding pocket(no: 2) in the query (biounit: 5dqy.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5DJH AMP 0.0134 0.41628 None
2 1H7F C5P 0.0143 0.41512 None
3 2FFQ GSP 0.0229 0.41223 None
4 4XDZ NDP 0.02384 0.40894 None
5 2REG CHT 0.009653 0.40865 None
6 1IN4 ADP 0.01968 0.40856 None
7 1JQ3 AAT 0.008771 0.44606 2.85714
8 1U9Q 186 0.003961 0.44293 2.85714
9 1CZR FMN 0.01106 0.41969 2.85714
10 2E5A LAQ 0.0428 0.40018 2.85714
11 1ZPD DPX 0.02635 0.41062 3.80952
12 5BYZ 4WE 0.02022 0.42379 4.7619
13 2ANM CDO 0.02394 0.41006 4.7619
14 1ZPR UMP 0.01759 0.40258 4.7619
15 3A7R LAQ 0.03533 0.41022 5.71429
16 1VG0 GER 0.00698 0.42633 6.66667
17 4KVX ACO 0.03632 0.40692 6.66667
18 2WTX UDP 0.04726 0.40525 6.66667
19 2WTX VDO 0.0491 0.40525 6.66667
20 4RW3 TDA 0.001811 0.45767 7.61905
21 4HSU FAD 0.01315 0.4505 7.61905
22 1NJF AGS 0.01345 0.41563 7.61905
23 1NJF ADP 0.01284 0.41491 7.61905
24 1QO8 FAD 0.04386 0.40886 7.61905
25 4CT7 TRP 0.00105 0.46019 8.57143
26 5MBX SP5 0.04562 0.42413 8.57143
27 5MBX FAD 0.04562 0.42413 8.57143
28 1O5E 132 0.01211 0.41007 8.57143
29 3UW4 MAA CHG PRO 0DQ 0.01347 0.40097 8.69565
30 4JDI ANP 0.01683 0.41537 9.52381
31 1CXZ GSP 0.01736 0.41168 9.52381
32 3KXW 1ZZ 0.0272 0.41049 10.4762
33 5JBE MAL 0.0074 0.40956 10.4762
34 5ISY NAD 0.01658 0.409 10.4762
35 1TU3 GNP 0.03631 0.40151 11.4286
36 1YQS BSA 0.02615 0.4192 12.381
37 5DX0 SFG 0.02733 0.40858 12.381
38 1CF2 NAP 0.03278 0.40353 12.381
39 5DWQ SFG 0.03164 0.4032 12.381
40 4B6C B5U 0.009218 0.42255 17.1429
41 2C42 PYR 0.04209 0.40457 17.1429
42 2C42 TPP 0.04209 0.40457 17.1429
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