Receptor
PDB id Resolution Class Description Source Keywords
1NOX 1.59 Å EC: 1.6.99.3 NADH OXIDASE FROM THERMUS THERMOPHILUS THERMUS THERMOPHILUS FLAVOENZYME FLAVOPROTEIN FMN OXIDOREDUCTASE THERMOPHILE
Ref.: CRYSTAL STRUCTURE OF NADH OXIDASE FROM THERMUS THER NAT.STRUCT.BIOL. V. 2 1109 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:300;
Valid;
none;
Kd = 90 nM
456.344 C17 H21 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NOX 1.59 Å EC: 1.6.99.3 NADH OXIDASE FROM THERMUS THERMOPHILUS THERMUS THERMOPHILUS FLAVOENZYME FLAVOPROTEIN FMN OXIDOREDUCTASE THERMOPHILE
Ref.: CRYSTAL STRUCTURE OF NADH OXIDASE FROM THERMUS THER NAT.STRUCT.BIOL. V. 2 1109 1995
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1NOX Kd = 90 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 2 families.
1 1NOX Kd = 90 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 2 families.
1 1NOX Kd = 90 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 : 1NOX; Ligand: FMN; Similar sites found: 70
This union binding pocket(no: 1) in the query (biounit: 1nox.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NU4 MLA 0.009874 0.44116 None
2 3WH2 FLC 0.007352 0.42879 None
3 2Q37 3AL 0.006624 0.41576 None
4 1H8G CHT 0.04152 0.4155 None
5 1C1L GAL BGC 0.004702 0.43454 0.97561
6 3F81 STT 0.02442 0.41329 1.63934
7 2WGC SIA GAL BGC 0.0174 0.43658 2.33918
8 4COQ SAN 0.005291 0.42581 2.43902
9 3T31 DCQ 0.01711 0.40008 2.43902
10 4NAT ADP 0.02867 0.40257 2.5
11 1WGC SIA GAL BGC 0.003402 0.46549 2.92683
12 1W3R PYR 0.008262 0.42978 2.92683
13 1W3R 2MN 0.0006499 0.42971 2.92683
14 2C7G ODP 0.00306 0.42726 2.92683
15 4RJK PYR 0.0004865 0.52224 3.41463
16 1XE7 GUN 0.01543 0.42339 3.44828
17 3R51 MMA 0.03188 0.4074 3.75
18 2H8Z 8CM 0.002585 0.40501 3.90244
19 2H8Z FMN 0.002585 0.40501 3.90244
20 2W3L DRO 0.005788 0.44486 4.16667
21 4JCA CIT 0.02914 0.41629 4.19162
22 3S9K CIT 0.04753 0.40255 4.23729
23 2ZWS PLM 0.0004781 0.52266 4.39024
24 1G8S MET 0.004954 0.42709 4.39024
25 1T8U UAP SGN IDS SGN 0.003472 0.41155 4.39024
26 3BHO B4P 0.04165 0.40801 4.39024
27 2IZ1 ATR 0.01695 0.40315 4.39024
28 4E28 9MZ 0.005519 0.42499 4.87805
29 1V6A TRE 0.005574 0.41899 4.87805
30 4PPU TYR 0.00967 0.40362 4.87805
31 1Y9Q MED 0.01159 0.41057 5.20833
32 1PEA ACM 0.02197 0.4092 5.36585
33 3E5P PPI 0.001082 0.50837 5.85366
34 3QDY CBS 0.004741 0.43438 5.85366
35 2JFV FLC 0.01196 0.40995 5.85366
36 3AHC TPP 0.002262 0.40843 5.85366
37 3TKA CTN 0.0005882 0.50832 6.34146
38 3U7Y FLC 0.003866 0.47522 6.34146
39 1O9U ADZ 0.01922 0.41857 6.34146
40 2WQF FMN 0.000005748 0.49194 6.43564
41 1SS4 CIT 0.00161 0.46625 7.18954
42 1SS4 GSH 0.02363 0.42815 7.18954
43 1Z44 NPO 0.01683 0.43738 7.31707
44 1T10 F6P 0.01373 0.40207 8.78049
45 1SSQ CYS 0.005314 0.41202 9.26829
46 2VDJ HSE 0.02096 0.41019 9.26829
47 1Y2W NAG 0.0004969 0.47166 9.85915
48 1BTN I3P 0.01141 0.44596 10.3774
49 2VKL MLT 0.03324 0.41324 11.1111
50 3MAG 3MA 0.004292 0.46019 11.7073
51 1ULE GLA GAL NAG 0.001656 0.46344 12.6667
52 1RZM E4P 0.01568 0.41023 13.6585
53 3N2S FMN 0.000004019 0.53583 18.0488
54 2OFE NAG 0.0006111 0.46766 19.7183
55 1F5V FMN 0.000001179 0.56503 34.1463
56 3QDL FMN 0.0001972 0.45014 40
57 4EO3 FMN 0.002193 0.422 40
58 3GB5 FMN 0.000002214 0.54678 40.4878
59 1BKJ FMN 0.000005665 0.48166 40.9756
60 1ZCH FMN 0.0000000002298 0.69835 42.439
61 5HDJ FMN 0.01664 0.40902 42.9268
62 1ICV FMN 0.00002221 0.49538 43.4146
63 1V5Y 4HC 0.0001774 0.4381 43.9024
64 1V5Y FMN 0.0001957 0.43044 43.9024
65 4TTB FMN 0.002776 0.42323 44.3902
66 1KQB BEZ 0.00003671 0.49984 44.878
67 1KQB FMN 0.00004795 0.49488 44.878
68 1YKI NFZ 0.00008023 0.50466 46.8293
69 1YKI FMN 0.00006323 0.50466 46.8293
70 1YWQ FMN 0.00002358 0.52071 47.3171
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