Receptor
PDB id Resolution Class Description Source Keywords
5LGZ 1.5 Å EC: 1.6.99.1 STRUCTURE OF PHOTOREDUCED PENTAERYTHRITOL TETRANITRATE REDUC ENTEROBACTER CLOACAE PETNR PETN REDUCTASE FMN FNR PHOTOREDUCTION OXIDOREDUCT
Ref.: COMBINING X-RAY AND NEUTRON CRYSTALLOGRAPHY WITH SPECTROSCOPY. ACTA CRYSTALLOGR D STRUCT V. 73 141 2017 BIOL
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IPA A:402;
A:401;
 Invalid;
Invalid;
 none;
none;
 submit data
60.095 C3 H8 O CC(C)...
FNR A:403;
 Valid;
 none;
 submit data
458.36 C17 H23 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1VYP 1.27 Å EC: 1.6.99.1 STRUCTURE OF PENTAERYTHRITOL TETRANITRATE REDUCTASE W102F MU COMPLEXED WITH PICRIC ACID ENTEROBACTER CLOACAE OXIDOREDUCTASE FLAVOENZYME EXPLOSIVE DEGRADATION STEROID
Ref.: ATOMIC RESOLUTION STRUCTURES AND SOLUTION BEHAVIOR ENZYME-SUBSTRATE COMPLEXES OF ENTEROBACTER CLOACAE PENTAERYTHRITOL TETRANITRATE REDUCTASE: MULTIPLE CONFORMATIONAL STATES AND IMPLICATIONS FOR THE MECH NITROAROMATIC EXPLOSIVE DEGRADATION J.BIOL.CHEM
Members (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 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....
70% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 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....
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: FNR; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 FNR 1 1
2 FDA 0.532258 0.892857
3 4LS 0.525773 0.961538
4 9OU 0.5 0.986842
5 9OC 0.485714 0.974026
6 4LU 0.480769 0.903614
7 HJN 0.472222 0.914634
8 FMN 0.444444 0.909091
9 9O9 0.435644 0.923077
10 4MJ 0.418033 0.914634
11 5DD 0.417476 0.884615
12 VNR 0.4 0.847059
Similar Ligands (3D)
Ligand no: 1; Ligand: FNR; Similar ligands found: 5
No: Ligand Similarity coefficient
1 RBF 0.9203
2 7O6 0.8955
3 4X4 0.8836
4 E2U 0.8629
5 E2X 0.8628
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1VYP; Ligand: FMN; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1vyp.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3B0P FMN 4.28571
2 3B0P FMN 4.28571
Pocket No.: 2; Query (leader) PDB : 1VYP; Ligand: TNF; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 1vyp.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 3B0P FMN 4.28571
2 3B0P FMN 4.28571
APoc FAQ
Feedback