Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MP5 A:1001;
B:1002;
Valid;
Valid;
none;
none;
submit data
219.135 C6 H10 N3 O4 P Cc1nc...
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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 1443 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 1205 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
Ligand no: 1; Ligand: MP5; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 MP5 1 1
2 HMH 0.511111 0.686275
3 TPS 0.449275 0.705882
4 PMP 0.438596 0.728814
5 TPU 0.430556 0.7
6 PLR 0.425926 0.678571
7 DPX 0.424658 0.705882
8 TPW 0.424658 0.723077
9 G8G 0.418919 0.661972
10 TZD 0.413333 0.631579
11 FQP 0.409836 0.872727
12 TPP 0.407895 0.676056
13 PYI 0.407895 0.712121
14 PLP 0.403509 0.666667
15 8FL 0.402597 0.64
16 8EO 0.402597 0.64
17 8EL 0.402597 0.64
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
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