Receptor
PDB id Resolution Class Description Source Keywords
2GQ9 1.7 Å EC: 1.-.-.- STRUCTURE OF SYE1, AN OYE HOMOLOGUE FROM S. ONEIDENSIS, IN C WITH P-HYDROXYBENZALDEHYDE SHEWANELLA ONEIDENSIS OLD YELLOW ENZYME FLAVOENZYME FMN PHENOLIC LIGANDS OXIDO
Ref.: LIGAND-INDUCED CONFORMATIONAL CHANGES IN THE CAPPIN SUBDOMAIN OF A BACTERIAL OLD YELLOW ENZYME HOMOLOGU CONSERVED SEQUENCE FINGERPRINTS PROVIDE NEW INSIGHT SUBSTRATE BINDING. J.BIOL.CHEM. V. 281 28152 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:401;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
HBA A:2760;
A:2761;
Valid;
Valid;
none;
none;
submit data
122.121 C7 H6 O2 c1cc(...
SO4 A:4848;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GOU 1.4 Å EC: 1.-.-.- STRUCTURE OF WILD TYPE, OXIDIZED SYE1, AN OYE HOMOLOGUE FROM ONEIDENSIS SHEWANELLA ONEIDENSIS OLD YEALLOW ENZYME FLAVOENZYME FMN OXIDOREDUCTASE
Ref.: LIGAND-INDUCED CONFORMATIONAL CHANGES IN THE CAPPIN SUBDOMAIN OF A BACTERIAL OLD YELLOW ENZYME HOMOLOGU CONSERVED SEQUENCE FINGERPRINTS PROVIDE NEW INSIGHT SUBSTRATE BINDING. J.BIOL.CHEM. V. 281 28152 2006
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 352 families.
1 2GQ9 - HBA C7 H6 O2 c1cc(ccc1C....
2 2GQ8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 2GOU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2GQA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 311 families.
1 2GQ9 - HBA C7 H6 O2 c1cc(ccc1C....
2 2GQ8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 2GOU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2GQA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (70)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1H60 Kd = 20 uM STR C21 H30 O2 CC(=O)[C@H....
2 3P7Y - P7Y C8 H7 N O3 c1ccc(c(c1....
3 1H50 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 3P67 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3KFT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 1VYP Kd = 0.07 uM TNF C6 H3 N3 O7 c1c(cc(c(c....
7 3P74 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 1GVQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 5LGX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 2ABA Kd = 0.7 uM STR C21 H30 O2 CC(=O)[C@H....
11 6GIA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 6GI7 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 1VYS Kd = 0.24 uM TNF C6 H3 N3 O7 c1c(cc(c(c....
14 1GVO - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 3P81 - P81 C8 H7 N O3 c1cc(ccc1/....
16 5LGZ - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
17 3P62 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 6GI9 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 3P82 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 1GVR - TNL C7 H5 N3 O6 Cc1c(cc(cc....
21 1H63 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
22 1H62 Kd = 17 uM ANB C19 H24 O2 C[C@]12CC[....
23 1GVS - TNF C6 H3 N3 O7 c1c(cc(c(c....
24 1H61 Kd = 13 uM PDN C21 H26 O5 C[C@]12CC(....
25 3P80 - P80 C8 H7 N O3 c1cc(cc(c1....
26 2ABB - IPA C3 H8 O CC(C)O
27 6GI8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
28 1VYR Kd = 5.4 uM TNF C6 H3 N3 O7 c1c(cc(c(c....
29 1H51 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
30 2GQ9 - HBA C7 H6 O2 c1cc(ccc1C....
31 2GQ8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
32 2GOU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
33 2GQA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
34 2HS8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
35 2HS6 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
36 3HGO - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
37 2HSA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
38 3HGS - PHB C7 H6 O3 c1cc(ccc1C....
39 1OYB - HBA C7 H6 O2 c1cc(ccc1C....
40 1OYC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
41 1BWK - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
42 1OYA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
43 6AGZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
44 4M5P - MLA C3 H4 O4 C(C(=O)O)C....
45 4TMB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
46 4TMC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
47 1ICS - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
48 3HGR - PHB C7 H6 O3 c1cc(ccc1C....
49 1ICP - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50 1ICQ - OPD C18 H28 O3 CCC=CC[C@@....
51 3ATY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
52 3ATZ - HBA C7 H6 O2 c1cc(ccc1C....
53 6MYW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
54 6O08 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
55 1Q45 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
56 2Q3O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
57 2R14 Kd = 0.63 mM TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
58 3GX9 - TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
59 1GWJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
60 1VJI - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
61 2Q3R - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
62 4JIQ Kd = 0.73 mM 1L5 C9 H9 N O2 C/C(=CN(=O....
63 4JIP - HBA C7 H6 O2 c1cc(ccc1C....
64 4JIC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
65 5N6G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
66 4QNW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
67 4RNX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
68 4RNV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
69 4RNW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70 4A3U - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 9O9 0.574468 0.934211
4 RS3 0.571429 0.831169
5 FAD 0.543307 0.876543
6 FAS 0.543307 0.876543
7 FAE 0.539062 0.865854
8 5DD 0.475248 0.972603
9 LFN 0.475 0.643836
10 C3F 0.473684 0.74359
11 CF4 0.463918 0.734177
12 FAY 0.446043 0.864198
13 FNR 0.444444 0.909091
14 RFL 0.442857 0.845238
15 4LS 0.411215 0.875
16 1VY 0.406593 0.769231
17 DLZ 0.404494 0.782051
Ligand no: 2; Ligand: HBA; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 HBA 1 1
2 4VP 0.481481 0.733333
3 HQE 0.428571 0.857143
4 EN1 0.411765 0.619048
5 HC4 0.411765 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GOU; Ligand: FMN; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 2gou.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 5OCS FMN 30.6849
2 3HF3 FMN 47.2779
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