Receptor
PDB id Resolution Class Description Source Keywords
5LJI 2.07 Å NON-ENZYME: OTHER STREPTOCOCCUS PNEUMONIA TIGR4 FLAVODOXIN: STRUCTURAL AND BIO CHARACTERIZATION OF A NOVEL DRUG TARGET STREPTOCOCCUS PNEUMONIAE FLAVODOXIN PROTEIN STABILITY FMN BINDING DRUG TARGET STREPTOCOCCUS PNEUMONIAE OXIDOREDUCTASE
Ref.: STREPTOCOCCUS PNEUMONIAE TIGR4 FLAVODOXIN: STRUCTUR BIOPHYSICAL CHARACTERIZATION OF A NOVEL DRUG TARGET PLOS ONE V. 11 61020 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA C:202;
C:206;
C:204;
A:203;
C:205;
A:202;
C:203;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
FMN A:201;
C:201;
Valid;
Valid;
none;
none;
Kd = 83 nM
456.344 C17 H21 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LJI 2.07 Å NON-ENZYME: OTHER STREPTOCOCCUS PNEUMONIA TIGR4 FLAVODOXIN: STRUCTURAL AND BIO CHARACTERIZATION OF A NOVEL DRUG TARGET STREPTOCOCCUS PNEUMONIAE FLAVODOXIN PROTEIN STABILITY FMN BINDING DRUG TARGET STREPTOCOCCUS PNEUMONIAE OXIDOREDUCTASE
Ref.: STREPTOCOCCUS PNEUMONIAE TIGR4 FLAVODOXIN: STRUCTUR BIOPHYSICAL CHARACTERIZATION OF A NOVEL DRUG TARGET PLOS ONE V. 11 61020 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5LJI Kd = 83 nM 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 5LJI Kd = 83 nM 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 5LJI Kd = 83 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 : 5LJI; Ligand: FMN; Similar sites found: 52
This union binding pocket(no: 1) in the query (biounit: 5lji.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1M7G ADP 0.01398 0.40606 None
2 4N65 AQN 0.000221 0.41435 1.35135
3 3GFS FMN 0.000267 0.454 3.37838
4 1KOJ PAN 0.002459 0.42963 3.37838
5 1GET NAP 0.02869 0.42137 3.37838
6 1GET FAD 0.0273 0.42137 3.37838
7 4R81 FMN 0.004256 0.41886 3.37838
8 2J5V PCA 0.03285 0.41052 4.05405
9 1JJ7 ADP 0.02514 0.40524 4.05405
10 3S2Y FMN 0.0006743 0.45286 4.72973
11 4GID 0GH 0.04744 0.42086 4.72973
12 2JK0 ASP 0.01235 0.41326 4.72973
13 4LY9 1YY 0.03195 0.40584 4.72973
14 1T5B FMN 0.00008947 0.46838 6.08108
15 1E1M NAP 0.01349 0.42997 6.08108
16 1E1M FAD 0.01349 0.42997 6.08108
17 3KDM TES 0.01661 0.41083 8.10811
18 1T0I FMN 0.005935 0.41045 8.10811
19 3HQP FDP 0.003464 0.40442 8.10811
20 3HP9 CF1 0.02196 0.40324 8.10811
21 4YMU ATP 0.01363 0.4057 9.45946
22 2F5X ASP 0.0152 0.41095 10.1351
23 1JNR FAD 0.03869 0.4172 10.8108
24 2OHH FMN 0.0000003373 0.60958 12.1622
25 2O2C G6Q 0.005289 0.40862 13.5135
26 1TLL FMN 0.0000003356 0.61234 14.1892
27 2FXU ATP 0.03276 0.41369 15.5405
28 4UP4 NDG 0.01124 0.40681 16.2162
29 4UP4 NAG 0.01124 0.40681 16.2162
30 4OPC PGT 0.03058 0.43356 17.5676
31 1E6E FAD 0.02121 0.40662 21.875
32 5GXU FMN 0.0000003519 0.60009 29.0541
33 3N39 FMN 0.00000004011 0.56402 31.7568
34 4N82 FMN 0.0000000002131 0.74034 34.4595
35 1OBV FMN 0.0000000004569 0.73334 34.4595
36 2FCR FMN 0.000000004195 0.67877 35.8108
37 1CZR FMN 0.000000009812 0.66981 35.8108
38 5K9B FMN 0.00000001155 0.62929 36.4865
39 4H2D FMN 0.0000006988 0.55292 37.1622
40 1AG9 FMN 0.000000001381 0.708 37.8378
41 3FJO FMN 0.0000004642 0.55659 37.8378
42 1E5D FMN 0.0000009722 0.59116 39.8649
43 1BVY FMN 0.0000004473 0.5454 41.8919
44 3F6R FMN 0.000000000007902 0.80411 43.2432
45 5NUL FMN 0.00000001414 0.63723 44.2029
46 1AKV FMN 0.000000000002658 0.84625 44.2177
47 5FA6 FAD 0.00001446 0.59381 44.5946
48 5FA6 FMN 0.00001446 0.59381 44.5946
49 5FA6 NAP 0.00001498 0.59381 44.5946
50 1B1C FMN 0.0000002669 0.57054 45.9459
51 3KAP FMN 0.00000000008962 0.6787 46.9388
52 4HEQ FMN 0.00000000001967 0.79081 49.3151
Pocket No.: 2; Query (leader) PDB : 5LJI; Ligand: FMN; Similar sites found: 5
This union binding pocket(no: 2) in the query (biounit: 5lji.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2JDR L20 0.04865 0.40163 4.05405
2 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.04865 0.40163 4.05405
3 1OSS BEN 0.01916 0.40271 6.08108
4 2W5P CL8 0.01325 0.41122 6.75676
5 1G4U AF3 0.009699 0.42051 8.78378
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