Receptor
PDB id Resolution Class Description Source Keywords
3ATY 1.7 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF TCOYE TRYPANOSOMA CRUZI ALPHA/BETA BARREL OXIDOREDUCTASE FLAVIN MONONUCLEOTIDE
Ref.: STRUCTURAL INSIGHT INTO THE STEREOSELECTIVE PRODUCT PGF2(ALPHA) BY OLD YELLOW ENZYME FROM TRYPANOSOMA C J.BIOCHEM. V. 150 563 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:500;
B:500;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ATY 1.7 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF TCOYE TRYPANOSOMA CRUZI ALPHA/BETA BARREL OXIDOREDUCTASE FLAVIN MONONUCLEOTIDE
Ref.: STRUCTURAL INSIGHT INTO THE STEREOSELECTIVE PRODUCT PGF2(ALPHA) BY OLD YELLOW ENZYME FROM TRYPANOSOMA C J.BIOCHEM. V. 150 563 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 3ATY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3ATZ - HBA C7 H6 O2 c1cc(ccc1C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 3ATY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3ATZ - HBA C7 H6 O2 c1cc(ccc1C....
50% Homology Family (75)
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 - A2Q C6 H8 O C1CC=CC(=O....
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 6S32 - BAM C7 H9 N2 c1ccc(cc1)....
48 1ICS - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
49 3HGR - PHB C7 H6 O3 c1cc(ccc1C....
50 1ICP - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
51 1ICQ - OPD C18 H28 O3 CCC=CC[C@@....
52 3ATY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
53 3ATZ - HBA C7 H6 O2 c1cc(ccc1C....
54 6UFF - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
55 6MYW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
56 6O08 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
57 1Q45 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
58 2Q3O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
59 2R14 Kd = 0.63 mM TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
60 3GX9 - TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
61 1GWJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
62 1VJI - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
63 2Q3R - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
64 4JIQ Kd = 0.73 mM 1L5 C9 H9 N O2 C/C(=CN(=O....
65 4JIP - HBA C7 H6 O2 c1cc(ccc1C....
66 4JIC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
67 5N6G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
68 4QNW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
69 6S31 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70 6S23 - KSW C6 H6 O CC1=CC=CC1....
71 6S0G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
72 4RNX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
73 4RNV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
74 4RNW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
75 4A3U - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FMN; Similar ligands found: 18
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 UBG 0.534351 0.888889
9 5DD 0.475248 0.972603
10 LFN 0.475 0.643836
11 C3F 0.473684 0.74359
12 CF4 0.463918 0.734177
13 FAY 0.446043 0.864198
14 FNR 0.444444 0.909091
15 RFL 0.442857 0.845238
16 4LS 0.411215 0.875
17 1VY 0.406593 0.769231
18 DLZ 0.404494 0.782051
Similar Ligands (3D)
Ligand no: 1; Ligand: FMN; Similar ligands found: 10
No: Ligand Similarity coefficient
1 7O6 0.9670
2 4X4 0.8996
3 4LU 0.8884
4 E2U 0.8865
5 HDF 0.8834
6 AFQ 0.8817
7 E2X 0.8805
8 E89 0.8698
9 1WJ 0.8673
10 FZZ 0.8606
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ATY; Ligand: FMN; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 3aty.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1Z44 FMN 31.3609
2 1Z48 FMN 31.3609
3 1Z44 FMN 31.3609
4 1Z48 FMN 31.3609
5 5OCS FMN 36.6577
Pocket No.: 2; Query (leader) PDB : 3ATY; Ligand: FMN; Similar sites found with APoc: 7
This union binding pocket(no: 2) in the query (biounit: 3aty.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1Z42 FMN 31.3609
2 1Z44 FMN 31.3609
3 1Z48 FMN 31.3609
4 1Z44 FMN 31.3609
5 1Z42 FMN 31.3609
6 1Z48 FMN 31.3609
7 5OCS FMN 36.6577
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