Receptor
PDB id Resolution Class Description Source Keywords
4WS8 1.4 Å EC: 3.2.2.3 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS URACIL-DNA G IN COMPLEX WITH 2-THIOURACIL, FORM V MYCOBACTERIUM TUBERCULOSIS DNA-REPAIR EXCISION REPAIR CONFORMATIONAL SELECTION LIGANBINDING HYDROLASE
Ref.: STRUCTURAL PLASTICITY IN MYCOBACTERIUM TUBERCULOSIS URACIL-DNA GLYCOSYLASE (MTUNG) AND ITS FUNCTIONAL IMPLICATIONS. ACTA CRYSTALLOGR.,SECT.D V. 71 1514 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:302;
Invalid;
none;
submit data
35.453 Cl [Cl-]
TUL A:301;
Valid;
Atoms found LESS than expected: % Diff = 0;
submit data
128.152 C4 H4 N2 O S C1=CN...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WS6 1.1 Å EC: 3.2.2.3 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS URACIL-DNA G IN COMPLEX WITH 5-AMINOURACIL, FORM I MYCOBACTERIUM TUBERCULOSIS DNA-REPAIR EXCISION REPAIR CONFORMATIONAL SELECTION LIGANBINDING HYDROLASE
Ref.: STRUCTURAL PLASTICITY IN MYCOBACTERIUM TUBERCULOSIS URACIL-DNA GLYCOSYLASE (MTUNG) AND ITS FUNCTIONAL IMPLICATIONS. ACTA CRYSTALLOGR.,SECT.D V. 71 1514 2015
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4WRV - URA C4 H4 N2 O2 C1=CNC(=O)....
2 4WS5 - 5NU C4 H3 N3 O4 C1=C(C(=O)....
3 4WS8 - TUL C4 H4 N2 O S C1=CNC(=S)....
4 3A7N - FLC C6 H5 O7 C(C(=O)[O-....
5 4WS6 - WBU C4 H5 N3 O2 C1=C(C(=O)....
6 4WS2 - 6UA C4 H5 N3 O2 C1C(=NC(=O....
7 4WS0 - URF C4 H3 F N2 O2 C1=C(C(=O)....
8 4WS7 - 5UC C4 H3 Cl N2 O2 C1=C(C(=O)....
9 4WRU - URA C4 H4 N2 O2 C1=CNC(=O)....
10 4WS1 - URF C4 H3 F N2 O2 C1=C(C(=O)....
11 4WS4 - 5NU C4 H3 N3 O4 C1=C(C(=O)....
12 4WS3 - 6UA C4 H5 N3 O2 C1C(=NC(=O....
13 4WRY - URF C4 H3 F N2 O2 C1=C(C(=O)....
14 4WPL - URA C4 H4 N2 O2 C1=CNC(=O)....
15 4WRZ - URF C4 H3 F N2 O2 C1=C(C(=O)....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4WRV - URA C4 H4 N2 O2 C1=CNC(=O)....
2 4WS5 - 5NU C4 H3 N3 O4 C1=C(C(=O)....
3 4WS8 - TUL C4 H4 N2 O S C1=CNC(=S)....
4 3A7N - FLC C6 H5 O7 C(C(=O)[O-....
5 4WS6 - WBU C4 H5 N3 O2 C1=C(C(=O)....
6 4WS2 - 6UA C4 H5 N3 O2 C1C(=NC(=O....
7 4WS0 - URF C4 H3 F N2 O2 C1=C(C(=O)....
8 4WS7 - 5UC C4 H3 Cl N2 O2 C1=C(C(=O)....
9 4WRU - URA C4 H4 N2 O2 C1=CNC(=O)....
10 4WS1 - URF C4 H3 F N2 O2 C1=C(C(=O)....
11 4WS4 - 5NU C4 H3 N3 O4 C1=C(C(=O)....
12 4WS3 - 6UA C4 H5 N3 O2 C1C(=NC(=O....
13 4WRY - URF C4 H3 F N2 O2 C1=C(C(=O)....
14 4WPL - URA C4 H4 N2 O2 C1=CNC(=O)....
15 4WRZ - URF C4 H3 F N2 O2 C1=C(C(=O)....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4WRV - URA C4 H4 N2 O2 C1=CNC(=O)....
2 4WS5 - 5NU C4 H3 N3 O4 C1=C(C(=O)....
3 4WS8 - TUL C4 H4 N2 O S C1=CNC(=S)....
4 3A7N - FLC C6 H5 O7 C(C(=O)[O-....
5 4WS6 - WBU C4 H5 N3 O2 C1=C(C(=O)....
6 4WS2 - 6UA C4 H5 N3 O2 C1C(=NC(=O....
7 4WS0 - URF C4 H3 F N2 O2 C1=C(C(=O)....
8 4WS7 - 5UC C4 H3 Cl N2 O2 C1=C(C(=O)....
9 4WRU - URA C4 H4 N2 O2 C1=CNC(=O)....
10 4WS1 - URF C4 H3 F N2 O2 C1=C(C(=O)....
11 4WS4 - 5NU C4 H3 N3 O4 C1=C(C(=O)....
12 4WS3 - 6UA C4 H5 N3 O2 C1C(=NC(=O....
13 4WRY - URF C4 H3 F N2 O2 C1=C(C(=O)....
14 4WPL - URA C4 H4 N2 O2 C1=CNC(=O)....
15 4WRZ - URF C4 H3 F N2 O2 C1=C(C(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TUL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TUL 1 1
2 URA 0.5 0.725
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WS6; Ligand: WBU; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 4ws6.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4YGM URA 34.874
2 4LZB URA 35.2941
3 4LZB URA 35.2941
4 4LZB URA 35.2941
5 4LZB URA 35.2941
6 3FCI 3FI 45.7399
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