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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 with APoc: 45
This union binding pocket(no: 1) in the query (biounit: 4ws6.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 6C7R EO4 None
2 1U2Z SAH 1.68067
3 1S7G NAD 1.68067
4 4XDY NAI 2.10084
5 1ZOT EMA 2.10084
6 2VSS ACO 2.17391
7 2VSU ACO 2.18182
8 2VVM FAD 2.94118
9 5L0U 660 2.94118
10 4BUZ OCZ 2.94118
11 4BUZ OAD 2.94118
12 4BUZ NAD 2.94118
13 2J4K U5P 3.09735
14 4EZW ASN ARG LEU LEU LEU THR GLY 3.65297
15 1FK8 NAD 3.78151
16 1Q3Q ANP 3.78151
17 3RWO GDP 3.78378
18 2EXK XYS XYS 4.20168
19 3AB1 FAD 4.20168
20 1U00 GLU LEU PRO PRO VAL LYS ILE HIS CYS 4.20168
21 4PO2 ASN ARG LEU LEU LEU THR GLY 4.25532
22 1UI0 URA 4.39024
23 6HT0 GQ8 5.16129
24 1YQC GLV 5.46218
25 6APL C5P 5.46218
26 5E4R NAP 5.88235
27 4JNA FAD 5.88235
28 5J60 FAD 6.30252
29 5H9I XAN 7.14286
30 4KQW NAP 7.14286
31 5WS9 AMP 7.98319
32 1O0S NAI 7.98319
33 6HOY TSN 8.82353
34 1GPE FAD 8.82353
35 2II3 CAO 8.82353
36 1LYX PGA 10.5042
37 5MB4 NAG 11.3445
38 2BLN U5P 12.1849
39 2BLN FON 12.1849
40 5UR0 NAD 12.605
41 6F3M NAD 13.0252
42 4RSL FAD 14.2857
43 4YGM URA 34.874
44 4LZB URA 35.2941
45 3FCI 3FI 45.7399
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