Receptor
PDB id Resolution Class Description Source Keywords
4EO3 1.65 Å NON-ENZYME: OTHER PEROXIREDOXIN NITROREDUCTASE FUSION ENZYME THERMOTOGA MARITIMA THIOREDOXIN-FOLD ALPHA-BETA-APLHA SANDWICH FOLD ANTIOXIDANOXIDOREDUCTASE FMN BINDING OXIDOREDUCTASE
Ref.: IN THE ABSENCE OF THIOREDOXINS, WHAT ARE THE REDUCT PEROXIREDOXINS IN THERMOTOGA MARITIMA? ANTIOXID REDOX SIGNAL V. 18 1613 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:401;
B:401;
Valid;
Valid;
none;
none;
Kd = 68 nM
456.344 C17 H21 N4 O9 P Cc1cc...
MRD A:404;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@H...
SO4 A:402;
A:403;
B:402;
B:403;
Invalid;
Invalid;
Invalid;
Invalid;
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
4EO3 1.65 Å NON-ENZYME: OTHER PEROXIREDOXIN NITROREDUCTASE FUSION ENZYME THERMOTOGA MARITIMA THIOREDOXIN-FOLD ALPHA-BETA-APLHA SANDWICH FOLD ANTIOXIDANOXIDOREDUCTASE FMN BINDING OXIDOREDUCTASE
Ref.: IN THE ABSENCE OF THIOREDOXINS, WHAT ARE THE REDUCT PEROXIREDOXINS IN THERMOTOGA MARITIMA? ANTIOXID REDOX SIGNAL V. 18 1613 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4EO3 Kd = 68 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
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 4EO3 Kd = 68 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
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 4EO3 Kd = 68 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAS 0.543307 0.876543
5 FAD 0.543307 0.876543
6 FAE 0.539062 0.865854
7 DAL FAD PER 0.5 0.833333
8 LFN 0.475 0.643836
9 C3F 0.473684 0.74359
10 CF4 0.463918 0.734177
11 FAY 0.446043 0.864198
12 FNR 0.444444 0.909091
13 RFL 0.442857 0.845238
14 4LS 0.411215 0.875
15 1VY 0.406593 0.769231
16 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4EO3; Ligand: FMN; Similar sites found: 37
This union binding pocket(no: 1) in the query (biounit: 4eo3.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3WH2 FLC 0.00581 0.44228 None
2 2GCG DGY 0.0325 0.40233 2.79503
3 3UEC ALA ARG TPO LYS 0.03019 0.40227 3.42466
4 4U60 SIA 0.0223 0.40264 3.92857
5 4U60 SIA GAL NGA 0.02263 0.40202 3.92857
6 2BTM PGA 0.01088 0.41796 5.55556
7 2W3L DRO 0.03024 0.4014 5.55556
8 3QDV NDG 0.00945 0.4359 6.29371
9 3QDW NDG 0.01075 0.43234 6.29371
10 1L5Y BEF 0.01951 0.41914 6.45161
11 2VGD XYP XYP 0.02615 0.40483 6.88073
12 4IN9 SER TRP PHE PRO 0.03779 0.40068 7.22892
13 1OF8 PEP 0.01784 0.40715 10.559
14 1XF1 CIT 0.02075 0.40651 11.1801
15 1YWQ FMN 0.001146 0.44659 12.5
16 1F5V FMN 0.000001064 0.56972 13.3333
17 2V57 PRL 0.02595 0.40505 18.9474
18 4QLX KTC 0.000000327 0.60334 19.1781
19 4QLX FMN 0.0000002608 0.59006 19.1781
20 5J62 FMN 0.00000005925 0.63244 24.2424
21 1ICV FMN 0.00000002114 0.6275 25.8065
22 1YKI FMN 0.00000009502 0.62279 25.8065
23 1YKI NFZ 0.0000001307 0.62279 25.8065
24 1ICV NIO 0.00001556 0.56531 25.8065
25 3N2S FMN 0.0000001101 0.60491 26.9076
26 3GB5 FMN 0.007149 0.40012 27.4131
27 1BKJ FMN 0.000000291 0.54269 27.5
28 1KQB BEZ 0.00000001203 0.62446 29.0323
29 1KQB FMN 0.0000000132 0.62288 29.0323
30 4TTB FMN 0.0000009154 0.57967 29.0566
31 1ZCH FMN 0.004334 0.40608 31.7647
32 4XOQ F42 0.00008448 0.42942 32.3671
33 1V5Y 4HC 0.00000008348 0.57008 35.4839
34 1V5Y FMN 0.00000009599 0.55821 35.4839
35 3QDL FMN 0.000000001974 0.65629 38.0952
36 1NOX FMN 0.002193 0.422 40
37 5J6C FMN 0.000005243 0.54603 40.796
Pocket No.: 2; Query (leader) PDB : 4EO3; Ligand: FMN; 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: 4eo3.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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