Receptor
PDB id Resolution Class Description Source Keywords
5K9B 1.17 Å EC: 1.-.-.- AZOTOBACTER VINELANDII FLAVODOXIN II AZOTOBACTER VINELANDII FLAVODOXIN OXIDIZED ELECTRON TRANSPORT
Ref.: ELECTROCHEMICAL AND STRUCTURAL CHARACTERIZATION OF AZOTOBACTER VINELANDII FLAVODOXIN II. PROTEIN SCI. V. 26 1984 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:204;
A:203;
A:202;
Invalid;
Part of Protein;
Invalid;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
FMN A:201;
Valid;
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
5K9B 1.17 Å EC: 1.-.-.- AZOTOBACTER VINELANDII FLAVODOXIN II AZOTOBACTER VINELANDII FLAVODOXIN OXIDIZED ELECTRON TRANSPORT
Ref.: ELECTROCHEMICAL AND STRUCTURAL CHARACTERIZATION OF AZOTOBACTER VINELANDII FLAVODOXIN II. PROTEIN SCI. V. 26 1984 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 1YOB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 5K9B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 2WC1 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1YOB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 5K9B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 2WC1 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3ESY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1OBV Kd = 1.04 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1RCF - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 2V5V Kd = 4.8 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 1OBO Kd = 6.72 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 1FLV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 3ESX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 3ESZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 2V5U - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 5LJP Ka = 83000000 M^-1 FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 6OHL Kd = 34 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 6OHK Kd = 9 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 2FCR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 1YOB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 5K9B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 1D03 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 1CZK Kd = 1.5 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 1CZN - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 1D04 Ka = 38000 M^-1 FMN C17 H21 N4 O9 P Cc1cc2c(cc....
21 1CZU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
22 1OFV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
23 1CZL Ka = 1400000000 M^-1 FMN C17 H21 N4 O9 P Cc1cc2c(cc....
24 1CZH Ka = 3500000000 M^-1 FMN C17 H21 N4 O9 P Cc1cc2c(cc....
25 1CZO Ka = 35000 M^-1 FMN C17 H21 N4 O9 P Cc1cc2c(cc....
26 1CZR Kd = 1 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
27 2BMV - BEN C7 H8 N2 [H]/N=C(c1....
28 1FUE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
29 1AG9 Kd = 1 nM 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 : 5K9B; Ligand: FMN; Similar sites found with APoc: 24
This union binding pocket(no: 1) in the query (biounit: 5k9b.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1TLL FMN 3.88889
2 1TLL FMN 3.88889
3 1BVY FMN 5
4 5GXU FMN 10
5 1RLJ FMN 23.0216
6 4OXX FMN 25.3086
7 4H2D FMN 25.4545
8 6T1T NDP 25.5556
9 6T1T FAD 25.5556
10 6T1T FMN 25.5556
11 1B1C FMN 27.2222
12 5VEG FMN 27.5281
13 5VEG FMN 27.5281
14 6EFV FMN 28.8889
15 5FA6 FMN 30.5556
16 5FA6 NAP 30.5556
17 5FA6 FAD 30.5556
18 5FA6 NAP 30.5556
19 5FA6 FMN 30.5556
20 5FA6 FAD 30.5556
21 6LI0 FMN 33.3333
22 3FJO FMN 35
23 6GAQ FMN 42.2078
24 6GAQ FMN 42.2078
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