Receptor
PDB id Resolution Class Description Source Keywords
3CKJ 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A MYCOBACTERIAL PROTEIN MYCOBACTERIUM PARATUBERCULOSIS MYCOBACTERIA UNKNOWN FUNCTION
Ref.: CRYSTAL STRUCTURE OF A UDP-GLUCOSE-SPECIFIC GLYCOSYLTRANSFERASE FROM A MYCOBACTERIUM SPECIES. J.BIOL.CHEM. V. 283 27881 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:331;
 Valid;
 none;
 submit data
192.124 C6 H8 O7 C(C(=...
MRD A:332;
A:333;
A:334;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
118.174 C6 H14 O2 C[C@H...
PO4 A:330;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CKJ 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A MYCOBACTERIAL PROTEIN MYCOBACTERIUM PARATUBERCULOSIS MYCOBACTERIA UNKNOWN FUNCTION
Ref.: CRYSTAL STRUCTURE OF A UDP-GLUCOSE-SPECIFIC GLYCOSYLTRANSFERASE FROM A MYCOBACTERIUM SPECIES. J.BIOL.CHEM. V. 283 27881 2008
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3CKJ - CIT C6 H8 O7 C(C(=O)O)C....
2 3CKO - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
3 3CKV - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
4 3CKN - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4DEC Kd = 4 uM 3PG C3 H7 O7 P C([C@H](C(....
2 4Y6U - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
3 4Y6N - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
4 3CKJ - CIT C6 H8 O7 C(C(=O)O)C....
5 3CKO - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
6 3CKV - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
7 3CKN - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4DEC Kd = 4 uM 3PG C3 H7 O7 P C([C@H](C(....
2 4Y6U - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
3 4Y6N - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
4 3CKJ - CIT C6 H8 O7 C(C(=O)O)C....
5 3CKO - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
6 3CKV - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
7 3CKN - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 7QD 0.653846 0.958333
3 HCA 0.576923 0.884615
4 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CKJ; Ligand: CIT; 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: 3ckj.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3CKJ; Ligand: CIT; 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: 3ckj.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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