Receptor
PDB id Resolution Class Description Source Keywords
4QLX 1.95 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF CLA-ER WITH PRODUCT BINDING LACTOBACILLUS PLANTARUM NADH OXIDASE/FLAVIN REDUCTASE FAMILY ENONE REDUCTASE KETOCOXIDOREDUCTASE
Ref.: STRUCTURE AND REACTION MECHANISM OF A NOVEL ENONE R FEBS J. 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN B:302;
A:301;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
KTC B:301;
A:302;
Valid;
Valid;
none;
none;
submit data
298.461 C18 H34 O3 CCCCC...
CL A:303;
B:303;
A:304;
A:305;
A:306;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QLX 1.95 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF CLA-ER WITH PRODUCT BINDING LACTOBACILLUS PLANTARUM NADH OXIDASE/FLAVIN REDUCTASE FAMILY ENONE REDUCTASE KETOCOXIDOREDUCTASE
Ref.: STRUCTURE AND REACTION MECHANISM OF A NOVEL ENONE R FEBS J. 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 4QLY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4QLX - KTC C18 H34 O3 CCCCCCCCC(....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 4QLY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4QLX - KTC C18 H34 O3 CCCCCCCCC(....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 4QLY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4QLX - KTC C18 H34 O3 CCCCCCCCC(....
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
Ligand no: 2; Ligand: KTC; Similar ligands found: 37
No: Ligand ECFP6 Tc MDL keys Tc
1 KTC 1 1
2 DCR 0.793103 0.875
3 STE 0.793103 0.875
4 11A 0.793103 0.875
5 DKA 0.793103 0.875
6 KNA 0.793103 0.875
7 TDA 0.793103 0.875
8 DAO 0.793103 0.875
9 PLM 0.793103 0.875
10 F15 0.793103 0.875
11 F23 0.793103 0.875
12 MYR 0.793103 0.875
13 OCA 0.758621 0.875
14 SHV 0.666667 0.833333
15 3LA 0.638889 0.92
16 ELA 0.605263 0.84
17 OLA 0.605263 0.84
18 NER 0.605263 0.84
19 14V 0.589744 0.851852
20 AZ1 0.586207 0.692308
21 6NA 0.580645 0.791667
22 PAM 0.564103 0.84
23 VCA 0.564103 0.84
24 PML 0.5 0.653846
25 MYZ 0.5 0.8
26 ODD 0.488372 0.807692
27 12H 0.485714 0.607143
28 LEA 0.483871 0.708333
29 140 0.47619 0.605263
30 EOD 0.466667 0.741935
31 EIC 0.466667 0.807692
32 14U 0.463415 0.814815
33 M12 0.461538 0.769231
34 0L1 0.433333 0.615385
35 RCL 0.415094 0.884615
36 2JT 0.4 0.617647
37 G2A 0.4 0.617647
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QLX; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4qlx.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4QLX; Ligand: FMN; Similar sites found: 27
This union binding pocket(no: 2) in the query (biounit: 4qlx.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WBV SIA 0.01615 0.43097 1.5873
2 1F5V FMN 0.0000001891 0.61044 1.82648
3 5HDJ FMN 0.00000004591 0.62963 2.28311
4 1BKJ FMN 0.001431 0.41572 2.28311
5 2YJP CYS 0.02827 0.40759 2.73973
6 1NE7 16G 0.03379 0.40151 3.19635
7 5CDH TLA 0.02351 0.41536 3.65297
8 5BU2 AMP 0.03068 0.41881 4.10959
9 3N7S 3N7 0.02853 0.41052 8.69565
10 5JP0 BGC 0.0344 0.40133 10.0457
11 5LFV SIA GAL NAG 0.001022 0.49796 10.5023
12 3P7G MAN 0.01064 0.43308 10.9589
13 2WZV FMN 0.000005709 0.5361 13.6986
14 3BM1 FMN 0.0003629 0.40941 16.3934
15 4UCC ZKW 0.01927 0.41583 17.3516
16 4TTB FMN 0.0000001777 0.52919 17.8082
17 2ISJ FMN 0.00002044 0.49003 18.7215
18 4EO3 FMN 0.0000002608 0.59006 19.1781
19 4XOQ F42 0.0001539 0.43026 37.6812
20 1KQB BEZ 0.00000005324 0.58396 38.7097
21 1ICV FMN 0.0000001648 0.55786 38.7097
22 1KQB FMN 0.0000004619 0.54701 38.7097
23 1YKI FMN 0.0000003765 0.57795 39.6313
24 1YKI NFZ 0.0000008041 0.56999 39.6313
25 1V5Y FMN 0.00009935 0.46954 40.553
26 1V5Y 4HC 0.0002885 0.4491 40.553
27 3N2S FMN 0.00000003745 0.63346 40.6393
Pocket No.: 3; Query (leader) PDB : 4QLX; Ligand: KTC; Similar sites found: 29
This union binding pocket(no: 3) in the query (biounit: 4qlx.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WBV SIA 0.02117 0.43398 1.5873
2 1F5V FMN 0.0000004896 0.60939 1.82648
3 5HDJ FMN 0.0000001218 0.62942 2.28311
4 1BKJ FMN 0.000001024 0.55834 2.28311
5 2YJP CYS 0.02665 0.41755 2.73973
6 1F8I GLV 0.03897 0.40266 2.73973
7 4G4P GLN 0.03234 0.41224 3.19635
8 1NE7 16G 0.04712 0.40331 3.19635
9 4DS0 A2G GAL NAG FUC 0.04189 0.40109 4.29448
10 4HNN LYS 0.03467 0.41233 4.56621
11 2ZBA COA 0.02023 0.40445 4.56621
12 1Q1Y BB2 0.02784 0.40096 5.2356
13 3RL3 5GP 0.02874 0.40027 6.39269
14 4KJU 1RH 0.03034 0.41338 8.13953
15 3P7G MAN 0.01563 0.43438 10.9589
16 2WZV FMN 0.00003439 0.4725 13.6986
17 4UCC ZKW 0.02822 0.41583 17.3516
18 4TTB FMN 0.0000004526 0.45476 17.8082
19 2ISJ FMN 0.000109 0.41746 18.7215
20 4EO3 FMN 0.000000327 0.60334 19.1781
21 4XOQ F42 0.001114 0.42246 37.6812
22 1KQB FMN 0.00000003546 0.51949 38.7097
23 1KQB BEZ 0.0000001443 0.50169 38.7097
24 1ICV FMN 0.0000004213 0.48128 38.7097
25 1YKI NFZ 0.000002676 0.51151 39.6313
26 1YKI FMN 0.000001761 0.50793 39.6313
27 1V5Y FMN 0.0000003382 0.50753 40.553
28 1V5Y 4HC 0.0000002293 0.50753 40.553
29 3N2S FMN 0.0000001048 0.63234 40.6393
Pocket No.: 4; Query (leader) PDB : 4QLX; Ligand: KTC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4qlx.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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