Receptor
PDB id Resolution Class Description Source Keywords
2WC1 2.17 Å NON-ENZYME: OTHER THREE-DIMENSIONAL STRUCTURE OF THE NITROGEN FIXATION FLAVODOXIN (NIFF) FROM RHODOBACTER CAPSULATUS AT 2.2 A RHODOBACTER CAPSULATUS ELECTRON TRANSPORT FLAVOPROTEIN
Ref.: STRUCTURAL AND PHYLOGENETIC ANALYSIS OF RHODOBACTER CAPSULATUS NIFF: UNCOVERING GENERAL FEATURES OF NIT FIXATION (NIF)-FLAVODOXINS. INT.J.MOL.SCI. V. 14 1152 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:183;
Valid;
none;
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456.344 C17 H21 N4 O9 P Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WC1 2.17 Å NON-ENZYME: OTHER THREE-DIMENSIONAL STRUCTURE OF THE NITROGEN FIXATION FLAVODOXIN (NIFF) FROM RHODOBACTER CAPSULATUS AT 2.2 A RHODOBACTER CAPSULATUS ELECTRON TRANSPORT FLAVOPROTEIN
Ref.: STRUCTURAL AND PHYLOGENETIC ANALYSIS OF RHODOBACTER CAPSULATUS NIFF: UNCOVERING GENERAL FEATURES OF NIT FIXATION (NIF)-FLAVODOXINS. INT.J.MOL.SCI. V. 14 1152 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 2WC1 - 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 1205 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 (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 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 2FCR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 1YOB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 5K9B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 1D03 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 1CZK Kd = 1.5 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 1CZN - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 1D04 Kd = 0.38 mM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 1CZU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 1OFV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
21 1CZL Kd = 1.4 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
22 1CZH Kd = 3.5 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
23 1CZO Kd = 0.35 mM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
24 1CZR Kd = 1 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
25 2BMV - BEN C7 H8 N2 [H]/N=C(c1....
26 1FUE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
27 1AG9 Ki = 1 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; 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 : 2WC1; Ligand: FMN; Similar sites found with APoc: 12
This union binding pocket(no: 1) in the query (biounit: 2wc1.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5GXU FMN 7.14286
2 4N82 FMN 11.7978
3 1TLL FMN 19.7802
4 4H2D FMN 25.4545
5 3FJO FMN 27.4725
6 1BVY FMN 29.1209
7 5FA6 NAP 29.6703
8 5FA6 FMN 29.6703
9 5FA6 FAD 29.6703
10 1B1C FMN 30.9392
11 1AKV FMN 36.7347
12 4HEQ FMN 44.5205
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