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;
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
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 1256 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 1068 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 922 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: 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WC1; Ligand: FMN; Similar sites found: 47
This union binding pocket(no: 1) in the query (biounit: 2wc1.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1X9I G6Q 0.00216 0.40184 2.74725
2 4KCT FDP 0.0007479 0.41475 3.2967
3 3HQP FDP 0.0006858 0.41014 3.2967
4 4LTN NAI 0.0003521 0.46229 3.84615
5 4LTN FMN 0.0003406 0.45877 3.84615
6 1T5B FMN 0.000634 0.44497 3.84615
7 2GN3 MMA 0.01291 0.40807 3.84615
8 2GMM MAN MAN 0.02616 0.40174 3.84615
9 2Z9C FMN 0.00033 0.45937 4.3956
10 4B2D FBP 0.002123 0.41177 4.3956
11 1G8S MET 0.01516 0.41569 4.94506
12 3GFS FMN 0.00004048 0.46957 5.74713
13 3N39 FMN 0.00000008747 0.62255 5.88235
14 4XDZ NDP 0.009876 0.40357 6.04396
15 5GXU FMN 0.00000000001863 0.7682 7.14286
16 4N65 FMN 0.004351 0.42377 7.14286
17 4N65 AQN 0.004012 0.42098 7.14286
18 4IP7 FBP 0.001802 0.41422 7.69231
19 1LJ8 NAD 0.008366 0.40211 7.69231
20 4PTZ FMN 0.0008028 0.43604 8.24176
21 1T0I FMN 0.0004771 0.45027 8.79121
22 4ZOM 4Q3 0.02312 0.42131 8.79121
23 4R81 FMN 0.00582 0.40549 9.34066
24 2O2C G6Q 0.0006416 0.43583 10.4396
25 2ZFZ ARG 0.01592 0.41458 11.3924
26 4BMO FMN 0.000000003539 0.6896 11.7647
27 4N82 FMN 0.0000000001922 0.71143 11.7978
28 2CXS F6P 0.001304 0.43556 12.6374
29 1KOJ PAN 0.001214 0.43493 14.2857
30 3PC3 P1T 0.008327 0.40051 16.4835
31 2OHH FMN 0.00001545 0.5216 17.5824
32 4C0X AQN 0.0004512 0.47109 18.6813
33 4C0X FMN 0.0003472 0.4699 18.6813
34 1TLL FMN 0.00000000001075 0.79429 19.7802
35 1E5D FMN 0.00002863 0.5121 19.7802
36 4H2D FMN 0.00000000005284 0.74877 25.4545
37 3FJO FMN 0.0000000001194 0.73752 27.4725
38 1BVY FMN 0.0000000001448 0.73765 29.1209
39 5FA6 FMN 0.000000004165 0.75772 29.6703
40 5FA6 FAD 0.000000004165 0.75772 29.6703
41 5FA6 NAP 0.00000000438 0.75772 29.6703
42 1B1C FMN 0.00000000006159 0.74592 30.9392
43 5NUL FMN 0.000001631 0.5483 32.6087
44 1AKV FMN 0.0000000005173 0.7204 36.7347
45 3F6R FMN 0.000000005458 0.65236 40.5405
46 3KAP FMN 0.00000002874 0.63785 40.8163
47 4HEQ FMN 0.00000000004219 0.75297 44.5205
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