Receptor
PDB id Resolution Class Description Source Keywords
1BU5 1.83 Å NON-ENZYME: TRANSPORT X-RAY CRYSTAL STRUCTURE OF THE DESULFOVIBRIO VULGARIS (HILDE APOFLAVODOXIN-RIBOFLAVIN COMPLEX DESULFOVIBRIO VULGARIS FLAVOPROTEIN ELECTRON TRANSPORT
Ref.: X-RAY CRYSTAL STRUCTURE OF THE DESULFOVIBRIO VULGAR (HILDENBOROUGH) APOFLAVODOXIN-RIBOFLAVIN COMPLEX. EUR.J.BIOCHEM. V. 258 362 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RBF A:301;
B:302;
 Valid;
Valid;
 none;
none;
 submit data
376.364 C17 H20 N4 O6 Cc1cc...
SO4 A:201;
B:202;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1AKV 2 Å NON-ENZYME: TRANSPORT D95A SEMIQUINONE FLAVODOXIN MUTANT FROM D. VULGARIS DESULFOVIBRIO VULGARIS SUBSP. VULGARIS STR. HILDENBOROUGH ELECTRON TRANSPORT ELECTRON TRANSFER FLAVOPROTEIN FMN FLAVODOXIN MUTANT
Ref.: CRYSTALLOGRAPHIC INVESTIGATION OF THE ROLE OF ASPARTATE 95 IN THE MODULATION OF THE REDOX POTENTIALS OF DESULFOVIBRIO VULGARIS FLAVODOXIN. BIOCHEMISTRY V. 41 10950 2002
Members (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 5YOG - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1C7E Kd = 505 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1WSB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 3FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 5YOB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 1J9E - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 1BU5 - RBF C17 H20 N4 O6 Cc1cc2c(cc....
8 1AKR Kd = 0.82 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 1AKW Kd = 2.6 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 5YOE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 1C7F Kd = 0.3 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 1XT6 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 1XYV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 1AKQ Kd = 0.79 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 1WSW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 1AZL Kd = 2.4 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 5YOC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 1AKU Kd = 746 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 2FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 5FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
21 1AKV Kd = 0.0026 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
22 1J8Q - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
23 1XYY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
24 1FX1 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
25 1J9G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
26 1AKT Kd = 3.2 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
27 1I1O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
28 1F4P - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
29 4FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 5YOG - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1C7E Kd = 505 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1WSB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 3FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 5YOB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 1J9E - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 1BU5 - RBF C17 H20 N4 O6 Cc1cc2c(cc....
8 1AKR Kd = 0.82 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 1AKW Kd = 2.6 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 5YOE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 1C7F Kd = 0.3 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 1XT6 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 1XYV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 1AKQ Kd = 0.79 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (52)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 3KAQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3KAP Kd = 0.1 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 5YOG - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1C7E Kd = 505 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 1WSB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 3FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 5YOB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 1J9E - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 1BU5 - RBF C17 H20 N4 O6 Cc1cc2c(cc....
10 1AKR Kd = 0.82 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 1AKW Kd = 2.6 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 5YOE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 1C7F Kd = 0.3 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 1XT6 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 1XYV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 1AKQ Kd = 0.79 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 1WSW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 1AZL Kd = 2.4 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 5YOC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 1AKU Kd = 746 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
21 2FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
22 5FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
23 1AKV Kd = 0.0026 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
24 1J8Q - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
25 1XYY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
26 1FX1 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
27 1J9G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
28 1AKT Kd = 3.2 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
29 1I1O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
30 1F4P - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
31 4FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
32 6FT1 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
33 6FSG - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
34 6FSI - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
35 3NLL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
36 2FAX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
37 5NUL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
38 2FLV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
39 4NUL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
40 1FVX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
41 2FVX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
42 1FLN - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
43 6NUL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
44 2FDX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
45 5NLL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
46 2FOX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
47 1FLD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
48 1FLA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
49 6GAQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50 4HEQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
51 3F6R - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
52 3F6S - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RBF; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 RBF 1 1
2 FMN 0.75641 0.876712
3 RS3 0.74026 0.942029
4 DLZ 0.546667 0.885714
5 1VY 0.525641 0.871429
6 C3F 0.523256 0.816901
7 LFN 0.513889 0.712121
8 CF4 0.511364 0.805556
9 FAS 0.460938 0.790123
10 FAD 0.460938 0.790123
11 FAE 0.457364 0.780488
12 UBG 0.443609 0.780488
13 RLP 0.438202 0.833333
14 HDF 0.423913 0.871429
15 FO1 0.423913 0.871429
16 9O9 0.40404 0.818182
Similar Ligands (3D)
Ligand no: 1; Ligand: RBF; Similar ligands found: 36
No: Ligand Similarity coefficient
1 FNR 0.9203
2 E2X 0.9078
3 5UU 0.9037
4 E2L 0.9035
5 E2F 0.9010
6 5DD 0.8959
7 5UV 0.8939
8 RDL 0.8932
9 GDW 0.8928
10 5UX 0.8928
11 1WK 0.8924
12 NE8 0.8911
13 C1L 0.8901
14 E2R 0.8854
15 9HJ 0.8814
16 AFQ 0.8785
17 2Q8 0.8780
18 3NG 0.8743
19 CQO 0.8734
20 NEZ 0.8714
21 FEF 0.8713
22 6FV 0.8707
23 O74 0.8690
24 7L6 0.8676
25 AEK 0.8642
26 74U 0.8634
27 FQW 0.8628
28 CRM 0.8617
29 AAQ 0.8607
30 8OW 0.8606
31 7AA 0.8603
32 Z80 0.8598
33 6FQ 0.8585
34 4X4 0.8569
35 7CK 0.8560
36 CRZ 0.8544
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1AKV; Ligand: FMN; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1akv.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 2WC1 FMN 36.7347
2 5VEG FMN 39.4558
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