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Receptor
PDB id Resolution Class Description Source Keywords
4RNV 2.47 Å EC: 1.6.99.1 G303 CIRCULAR PERMUTATION OF OLD YELLOW ENZYME WITH THE INHI HYDROXYBENZALDEHYDE SACCHAROMYCES PASTORIANUS CIRCULAR PERMUTATION CATALYSIS OLD YELLOW ENZYME FLAVIN COXIDOREDUCTASE-INHIBITOR COMPLEX
Ref.: STRUCTURAL AND FUNCTIONAL CONSEQUENCES OF CIRCULAR PERMUTATION ON THE ACTIVE SITE OF OLD YELLOW ENZYME ACS CATAL V. 5 892 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HBA D:502;
B:502;
C:502;
A:502;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
122.121 C7 H6 O2 c1cc(...
FMN D:501;
B:501;
A:501;
C:501;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RNV 2.47 Å EC: 1.6.99.1 G303 CIRCULAR PERMUTATION OF OLD YELLOW ENZYME WITH THE INHI HYDROXYBENZALDEHYDE SACCHAROMYCES PASTORIANUS CIRCULAR PERMUTATION CATALYSIS OLD YELLOW ENZYME FLAVIN COXIDOREDUCTASE-INHIBITOR COMPLEX
Ref.: STRUCTURAL AND FUNCTIONAL CONSEQUENCES OF CIRCULAR PERMUTATION ON THE ACTIVE SITE OF OLD YELLOW ENZYME ACS CATAL V. 5 892 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4RNV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4RNW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 1OYB - HBA C7 H6 O2 c1cc(ccc1C....
2 1OYC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1BWK - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1OYA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 4TMB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 4TMC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 4RNV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 4RNW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (63)
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 1VYS Kd = 0.24 uM TNF C6 H3 N3 O7 c1c(cc(c(c....
12 1GVO - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 3P81 - P81 C8 H7 N O3 c1cc(ccc1/....
14 5LGZ - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
15 3P62 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 3P82 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 1GVR - TNL C7 H5 N3 O6 Cc1c(cc(cc....
18 1H63 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 1H62 Kd = 17 uM ANB C19 H24 O2 C[C@]12CC[....
20 1GVS - TNF C6 H3 N3 O7 c1c(cc(c(c....
21 1H61 Kd = 13 uM PDN C21 H26 O5 C[C@]12CC(....
22 3P80 - P80 C8 H7 N O3 c1cc(cc(c1....
23 2ABB - IPA C3 H8 O CC(C)O
24 1VYR Kd = 5.4 uM TNF C6 H3 N3 O7 c1c(cc(c(c....
25 1H51 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
26 2GQ9 - HBA C7 H6 O2 c1cc(ccc1C....
27 2GQ8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
28 2GOU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
29 2GQA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
30 2HS8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
31 2HS6 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
32 3HGO - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
33 2HSA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
34 3HGS - PHB C7 H6 O3 c1cc(ccc1C....
35 1OYB - HBA C7 H6 O2 c1cc(ccc1C....
36 1OYC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
37 1BWK - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
38 1OYA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
39 4M5P - MLA C3 H4 O4 C(C(=O)O)C....
40 4TMB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
41 4TMC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
42 1ICS - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
43 3HGR - PHB C7 H6 O3 c1cc(ccc1C....
44 1ICP - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
45 1ICQ - OPD C18 H28 O3 CCC=CC[C@@....
46 3ATY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
47 3ATZ - HBA C7 H6 O2 c1cc(ccc1C....
48 1Q45 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
49 2Q3O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50 2R14 Kd = 0.63 mM TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
51 3GX9 - TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
52 1GWJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
53 1VJI - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
54 2Q3R - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
55 4JIQ Kd = 0.73 mM 1L5 C9 H9 N O2 C/C(=CN(=O....
56 4JIP - HBA C7 H6 O2 c1cc(ccc1C....
57 4JIC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
58 5N6G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
59 4QNW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
60 4RNX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
61 4RNV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
62 4RNW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
63 4A3U - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; 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
Ligand no: 2; Ligand: FMN; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RNV; Ligand: HBA; Similar sites found with APoc: 22
This union binding pocket(no: 1) in the query (biounit: 4rnv.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 2WR1 NAG 2.25
3 4FFG LBS 2.25
4 4C01 QY9 2.48227
5 4D1J DGJ 2.5
6 4CUB GAL NAG 2.73224
7 6DIO CIT 3.25
8 4XP7 FNR 3.46821
9 3B0P FMN 3.71429
10 3DX5 DHB 3.84615
11 5A6B OAN 7.75
12 2D5X L35 8.21918
13 5VIT MLI 11.1111
14 4B5W PYR 12.5
15 1NBU PH2 13.4454
16 2BS5 BGC GAL FUC 15.5556
17 1PS9 FMN 30.75
18 1Z42 FMN 32.8402
19 1Z44 FMN 32.8402
20 1Z48 FMN 32.8402
21 1Z44 NPO 32.8402
22 1Z41 FMN 32.8402
Pocket No.: 2; Query (leader) PDB : 4RNV; Ligand: FMN; Similar sites found with APoc: 10
This union binding pocket(no: 2) in the query (biounit: 4rnv.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 6DIO CIT 3.25
3 4XP7 FNR 3.46821
4 3B0P FMN 3.71429
5 2HZL PYR 4.65753
6 4B5W PYR 12.5
7 1Z48 FMN 32.8402
8 1Z41 FMN 32.8402
9 1Z44 FMN 32.8402
10 1Z42 FMN 32.8402
Pocket No.: 3; Query (leader) PDB : 4RNV; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4rnv.bio4) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4RNV; Ligand: HBA; Similar sites found with APoc: 2
This union binding pocket(no: 4) in the query (biounit: 4rnv.bio4) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 2CFC KPC 2.8
2 4QGE 35O 7
Pocket No.: 5; Query (leader) PDB : 4RNV; Ligand: HBA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4rnv.bio3) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4RNV; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4rnv.bio3) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4RNV; Ligand: HBA; Similar sites found with APoc: 5
This union binding pocket(no: 7) in the query (biounit: 4rnv.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2PEL LAT 13.1356
2 2PEL LBT 13.1356
3 1W6P NDG GAL 14.9254
4 1W6O LAT 14.9254
5 1Z42 HBA 32.8402
Pocket No.: 8; Query (leader) PDB : 4RNV; Ligand: FMN; Similar sites found with APoc: 1
This union binding pocket(no: 8) in the query (biounit: 4rnv.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1SGJ OAA 4.57746
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