Receptor
PDB id Resolution Class Description Source Keywords
4OXX 1.21 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CINDOXIN, SURFACE ENTROPY REDUCTION MUT CITROBACTER BRAAKII FLAVOPROTEIN FMN CINDOXIN ELECTRON TRANSPORT
Ref.: CRYSTAL STRUCTURE OF CINDOXIN, THE P450CIN REDOX PA BIOCHEMISTRY V. 53 1435 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:200;
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
4OXX 1.21 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CINDOXIN, SURFACE ENTROPY REDUCTION MUT CITROBACTER BRAAKII FLAVOPROTEIN FMN CINDOXIN ELECTRON TRANSPORT
Ref.: CRYSTAL STRUCTURE OF CINDOXIN, THE P450CIN REDOX PA BIOCHEMISTRY V. 53 1435 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4OXX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4OXX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4OXX - 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 : 4OXX; Ligand: FMN; Similar sites found: 57
This union binding pocket(no: 1) in the query (biounit: 4oxx.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GFS FMN 0.0003049 0.4359 None
2 2RAB FAD 0.02638 0.40325 1.85185
3 2RAB NAD 0.04775 0.40325 1.85185
4 5UAO FAD 0.01202 0.414 2.46914
5 4LTN NAI 0.000853 0.4455 3.08642
6 4LTN FMN 0.0008156 0.44239 3.08642
7 4N82 FMN 0.00000002915 0.62177 3.7037
8 2XG5 EC2 0.006759 0.43331 3.7037
9 2XG5 EC5 0.006759 0.43331 3.7037
10 2Z9C FMN 0.0004664 0.45288 4.32099
11 1T5B FMN 0.002047 0.42312 4.32099
12 2BSA NAP 0.02221 0.41149 4.32099
13 2CXS F6P 0.005072 0.4099 4.32099
14 2BSA FAD 0.02416 0.40898 4.32099
15 2O2C G6Q 0.004069 0.40333 4.32099
16 1T0I FMN 0.000965 0.43714 4.93827
17 4R5M 4NO 0.004468 0.42591 4.93827
18 4R5M NAP 0.0039 0.42591 4.93827
19 2PO3 T4K 0.01852 0.40114 4.93827
20 1XVV CCQ 0.01388 0.41206 5.55556
21 4R81 FMN 0.006801 0.40069 6.17284
22 4PTZ FMN 0.001991 0.41923 7.40741
23 1X1T NAD 0.0144 0.40509 7.40741
24 1E5D FMN 0.0001104 0.48635 8.02469
25 4N65 FMN 0.004723 0.42216 8.02469
26 3IOI 1GW 0.01319 0.40569 8.02469
27 3N39 FMN 0.00000303 0.55493 8.64198
28 2WPF WPF 0.04846 0.41493 9.25926
29 3K7M FAD 0.03051 0.40618 9.25926
30 3B4Y F42 0.008528 0.40175 9.25926
31 2FJK 13P 0.0102 0.41146 9.87654
32 4C0X FMN 0.0004669 0.46416 11.1111
33 4C0X AQN 0.0006441 0.46408 11.1111
34 4ZRN NAD 0.01803 0.40168 11.1111
35 2E5V FAD 0.03136 0.40045 12.963
36 2WET FAD 0.02084 0.40558 14.8148
37 4BMO FMN 0.0000002407 0.6083 17.6471
38 2OHH FMN 0.0000927 0.48761 22.8395
39 5K9B FMN 0.00000000008313 0.74033 25.3086
40 5NUL FMN 0.00002742 0.49708 28.9855
41 1OBV FMN 0.0000000006546 0.70561 29.0123
42 1CZR FMN 0.0000000003251 0.71491 29.6296
43 5GXU FMN 0.00000000001176 0.77678 32.716
44 1AG9 FMN 0.0000000003097 0.71581 32.716
45 2FCR FMN 0.000000001461 0.66286 33.3333
46 4H2D FMN 0.00000000001485 0.77243 35.8025
47 3KAP FMN 0.00000005541 0.62546 40.1361
48 1BVY FMN 0.00000000002032 0.7747 43.2099
49 3F6R FMN 0.0000003177 0.57927 43.2432
50 3FJO FMN 0.000000000001151 0.82457 43.8272
51 1TLL FMN 0.00000000009084 0.75358 45.0617
52 5FA6 FMN 0.00000000009197 0.84012 45.679
53 5FA6 FAD 0.00000000009197 0.84012 45.679
54 5FA6 NAP 0.00000000009735 0.84012 45.679
55 1B1C FMN 0.0000000000008678 0.82535 45.679
56 1AKV FMN 0.000000008875 0.66619 48.9796
57 4HEQ FMN 0.0000000006979 0.70067 49.3151
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