Receptor
PDB id Resolution Class Description Source Keywords
4WRV 1.44 Å EC: 3.2.2.3 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS URACIL-DNA G IN COMPLEX WITH URACIL, FORM III 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;
A:303;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
URA A:301;
Valid;
none;
submit data
112.087 C4 H4 N2 O2 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: URA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 URA 1 1
2 TUL 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: 19
This union binding pocket(no: 1) in the query (biounit: 4ws6.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1U2Z SAH 0.01875 0.41235 1.68067
2 1S7G NAD 0.02661 0.41225 1.68067
3 1ZOT EMA 0.01741 0.40213 2.10084
4 2VSS ACO 0.02055 0.40531 2.17391
5 2VSU ACO 0.02462 0.40113 2.18182
6 2VVM FAD 0.03257 0.41871 2.94118
7 1Q3Q ANP 0.03765 0.40412 3.78151
8 3RWO GDP 0.02596 0.40592 3.78378
9 2EXK XYS XYS 0.008785 0.42365 4.20168
10 1U00 GLU LEU PRO PRO VAL LYS ILE HIS CYS 0.01931 0.40403 4.20168
11 1UI0 URA 0.0000006046 0.56077 4.39024
12 1YQC GLV 0.002215 0.41519 5.46218
13 5J60 FAD 0.009368 0.45043 6.30252
14 5H9I XAN 0.000001823 0.58816 7.14286
15 4KQW NAP 0.008237 0.44593 7.14286
16 4ZBY URA 0.0000002617 0.63394 7.2165
17 4YGM URA 0.000000007831 0.72291 34.874
18 4LZB URA 0.000000001846 0.74956 35.2941
19 3FCI 3FI 0.000000004655 0.73685 45.7399
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