Receptor
PDB id Resolution Class Description Source Keywords
3EPN 2.11 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CAULOBACTER CRESCENTUS THIC COMPLEXED W IMIDAZOLE RIBONUCLEOTIDE CAULOBACTER CRESCENTUS ALPHA-BETA BARREL SAM SUPERFAMILY THIAMINE BIOSYNTHESIS BIOSYNTHETIC PROTEIN
Ref.: RECONSTITUTION OF THIC IN THIAMINE PYRIMIDINE BIOSY EXPANDS THE RADICAL SAM SUPERFAMILY NAT.CHEM.BIOL. V. 4 758 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IRN A:1001;
A:1002;
 Valid;
Valid;
 none;
none;
 submit data
280.172 C8 H13 N2 O7 P c1cn(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3EPO 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CAULOBACTER CRESCENTUS THIC COMPLEXED W CAULOBACTER CRESCENTUS ALPHA-BETA BARREL SAM SUPERFAMILY THIAMINE BIOSYNTHESIS BIOSYNTHETIC PROTEIN
Ref.: RECONSTITUTION OF THIC IN THIAMINE PYRIMIDINE BIOSY EXPANDS THE RADICAL SAM SUPERFAMILY NAT.CHEM.BIOL. V. 4 758 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3EPO - MP5 C6 H10 N3 O4 P Cc1ncc(c(n....
2 3EPN - IRN C8 H13 N2 O7 P c1cn(cn1)[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3EPO - MP5 C6 H10 N3 O4 P Cc1ncc(c(n....
2 3EPN - IRN C8 H13 N2 O7 P c1cn(cn1)[....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4S27 - MET C5 H11 N O2 S CSCC[C@@H]....
2 4S25 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 4S28 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
4 4S26 - IRN C8 H13 N2 O7 P c1cn(cn1)[....
5 4S29 - IRN C8 H13 N2 O7 P c1cn(cn1)[....
6 3EPO - MP5 C6 H10 N3 O4 P Cc1ncc(c(n....
7 3EPN - IRN C8 H13 N2 O7 P c1cn(cn1)[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IRN; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 IRN 1 1
2 AIR 0.507692 0.907692
3 RVP 0.485294 0.850746
4 AHG 0.45098 0.622951
5 AMZ 0.450704 0.867647
6 C2R 0.450704 0.855072
7 5GP 0.443038 0.808219
8 G 0.443038 0.808219
9 7RP 0.44 0.907692
10 NIA 0.438356 0.797297
11 IMP 0.435897 0.830986
12 AAM 0.434211 0.867647
13 7RA 0.434211 0.855072
14 AMP 0.432432 0.867647
15 1RB 0.432432 0.951613
16 A 0.432432 0.867647
17 93A 0.43038 0.7375
18 RBZ 0.426667 0.907692
19 HSX 0.425926 0.606557
20 ABF 0.425926 0.606557
21 RP5 0.425926 0.606557
22 RMB 0.415584 0.936508
23 JLN 0.415584 0.867647
24 LJN 0.415584 0.816901
25 FAI 0.415584 0.867647
26 IMO 0.415584 0.880597
27 P2P 0.415584 0.880597
28 G7M 0.4125 0.776316
29 GRF 0.410714 0.741935
30 6MZ 0.410256 0.855072
31 PMO 0.405063 0.907692
32 71V 0.405063 0.786667
Similar Ligands (3D)
Ligand no: 1; Ligand: IRN; Similar ligands found: 47
No: Ligand Similarity coefficient
1 GAR 0.9480
2 C 0.9202
3 C5P 0.9199
4 U5P 0.9185
5 UP6 0.9151
6 CH 0.9141
7 FN5 0.9140
8 PSU 0.9076
9 FDQ 0.9072
10 RI2 0.9069
11 H2U 0.9053
12 DU 0.8979
13 U 0.8972
14 UMP 0.8969
15 DDN 0.8956
16 CAR 0.8943
17 DCM 0.8918
18 DC 0.8876
19 9L3 0.8875
20 5BU 0.8874
21 DOC 0.8873
22 N88 0.8870
23 5FU 0.8850
24 6PG 0.8843
25 UMC 0.8843
26 NUP 0.8836
27 DUS 0.8822
28 U6M 0.8820
29 TMP 0.8803
30 BMP 0.8773
31 ALA PHE 0.8770
32 AFP 0.8770
33 MZP 0.8753
34 FGR 0.8749
35 FDP 0.8744
36 BN1 0.8727
37 FBP 0.8692
38 CH5 0.8688
39 2T4 0.8688
40 NLD 0.8685
41 5IU 0.8646
42 UFP 0.8621
43 D8X 0.8620
44 NMN 0.8613
45 TCO 0.8600
46 IN2 0.8586
47 HWH 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3EPO; Ligand: MP5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3epo.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3EPO; Ligand: MP5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3epo.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback