Receptor
PDB id Resolution Class Description Source Keywords
1RLJ 2 Å NON-ENZYME: OTHER STRUCTURAL GENOMICS, A FLAVOPROTEIN NRDI FROM BACILLUS SUBTILIS BACILLUS SUBTILIS FLAVOPROTEIN FMN THIOREDOXIN ALPHA/BETA/ALPHA SANDWICH STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVE MIDWEST CENTER FOR STRUCTURAL GENOMICS MCSG UNKNOWN FUNCTION
Ref.: 1.5A CRYSTAL STRUCTURE OF A THIOREDOXIN-LIKE PROTEIN NRDI FROM BACILLUS SUBTILIS TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:151;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
IOD A:152;
A:153;
Invalid;
Invalid;
none;
none;
submit data
126.904 I [I-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RLJ 2 Å NON-ENZYME: OTHER STRUCTURAL GENOMICS, A FLAVOPROTEIN NRDI FROM BACILLUS SUBTILIS BACILLUS SUBTILIS FLAVOPROTEIN FMN THIOREDOXIN ALPHA/BETA/ALPHA SANDWICH STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVE MIDWEST CENTER FOR STRUCTURAL GENOMICS MCSG UNKNOWN FUNCTION
Ref.: 1.5A CRYSTAL STRUCTURE OF A THIOREDOXIN-LIKE PROTEIN NRDI FROM BACILLUS SUBTILIS TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 1RLJ - 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 1RLJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 1RLJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2XOD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 2XOE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2X2O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 2X2P - 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 : 1RLJ; Ligand: FMN; Similar sites found: 61
This union binding pocket(no: 1) in the query (biounit: 1rlj.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1T5B FMN 0.000705 0.43813 None
2 1TE2 PGA 0.01115 0.41751 None
3 3IWD M2T 0.01791 0.40445 None
4 3JUC PCA 0.02306 0.40326 None
5 3LN9 FLC 0.0002122 0.52914 1.43885
6 4RHS SIA SIA GAL 0.02274 0.40688 3.27869
7 4PTZ FMN 0.0003619 0.45777 3.59712
8 1CZR FMN 0.000000001082 0.70238 4.31655
9 4LTN FMN 0.0004333 0.44031 4.31655
10 4LTN NAI 0.0004619 0.42689 4.31655
11 4KCT FDP 0.00478 0.42089 4.31655
12 1G6H ADP 0.02193 0.41141 4.31655
13 5GXU FMN 0.00000001797 0.64885 5.03597
14 1BVY FMN 0.0000001126 0.57373 5.03597
15 1RYO OXL 0.01389 0.42318 5.03597
16 3TW1 AHN 0.0188 0.40641 5.03597
17 2VVM FAD 0.02408 0.40465 5.03597
18 1OBV FMN 0.000000002183 0.65423 5.7554
19 1E5D FMN 0.00009288 0.49487 5.7554
20 1L5J TRA 0.01728 0.40692 5.7554
21 4C0X FMN 0.0006046 0.4015 5.7554
22 2Z9C FMN 0.0004516 0.43967 6.47482
23 2D2F ADP 0.01912 0.41962 6.47482
24 2GMM MAN MAN 0.007951 0.41688 6.47482
25 1GET NAP 0.03871 0.41169 6.47482
26 2GN3 MMA 0.005935 0.41066 6.47482
27 3F6R FMN 0.00000002666 0.63786 7.19424
28 5FA6 FAD 0.000001782 0.63362 7.19424
29 5FA6 FMN 0.000001782 0.63362 7.19424
30 5FA6 NAP 0.000001854 0.63362 7.19424
31 1B1C FMN 0.0000001368 0.59443 7.19424
32 2Z48 A2G 0.003799 0.44462 8.63309
33 4ZOM 4Q3 0.01516 0.43363 8.63309
34 1JJ7 ADP 0.02998 0.40231 8.63309
35 3S2Y FMN 0.004681 0.41129 9.35252
36 4P4M D3T 0.01689 0.40306 10.0719
37 3P7G MAN 0.00984 0.40333 10.7914
38 3GFS FMN 0.0001424 0.49222 11.5108
39 2OHH FMN 0.00001705 0.47797 11.5108
40 4N65 AQN 0.006696 0.41455 11.5108
41 4N65 FMN 0.0113 0.40831 11.5108
42 4J36 1HR 0.03325 0.40042 11.5108
43 4J36 FAD 0.02341 0.40042 11.5108
44 3R4S SLB 0.008876 0.42357 12.2302
45 4R81 FMN 0.007677 0.40369 12.2302
46 3FJO FMN 0.0000000364 0.63869 12.9496
47 1LCF OXL 0.01986 0.41091 13.6691
48 2FCR FMN 0.0000000004569 0.70086 15.8273
49 5M67 ADE 0.04029 0.40017 15.8273
50 1AG9 FMN 0.0000000004029 0.72119 17.9856
51 4H2D FMN 0.00000006242 0.60856 18.1818
52 1TLL FMN 0.0000003129 0.60579 18.705
53 3H0L ADP 0.01432 0.40244 18.705
54 3KAP FMN 0.00000004276 0.63872 19.4245
55 3QPB URA 0.0104 0.41865 20.1439
56 5K9B FMN 0.000000001012 0.68227 23.0216
57 1AKV FMN 0.000000004435 0.59899 24.4604
58 4HEQ FMN 0.00000000134 0.6983 26.6187
59 1T0I FMN 0.0006267 0.44962 27.3381
60 5NUL FMN 0.0000008359 0.57266 28.9855
61 4N82 FMN 0.000000000005843 0.79732 45.3237
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