Receptor
PDB id Resolution Class Description Source Keywords
5GGB 1.1 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF MYCOBACTERIUM SMEGMATIS MUTT1 IN COMPLE OXO-DGDP MYCOBACTERIUM SMEGMATIS STR. MC2 155 8-OXO-GUANINE NUCLEOTIDES SANITIZATION OF NUCLEOTIDE POOL ENZYME HISTIDINE PHOSPHATASE DOMAIN BINDING SITES AT INTERMOLECULAR INTERFACE ENZYME ACTION HYDROLASE
Ref.: BIOCHEMICAL AND STRUCTURAL STUDIES OF MYCOBACTERIUM SMEGMATIS MUTT1, A SANITIZATION ENZYME WITH UNUSUAL ASSOCIATION ACTA CRYSTALLOGR D STRUCT V. 73 349 2017 BIOL
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8GD A:401;
Valid;
none;
submit data
443.201 C10 H15 N5 O11 P2 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5GG9 1.6 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF MYCOBACTERIUM SMEGMATIS MUTT1 IN COMPLE OXO-GTP, 8-OXO-GMP AND PYROPHOSPHATE MYCOBACTERIUM SMEGMATIS STR. MC2 155 8-OXO-GUANINE NUCLEOTIDES SANITIZATION OF NUCLEOTIDE POOL ENZYME HISTIDINE PHOSPHATASE DOMAIN BINDING SITES AT INTERMOLECULAR INTERFACE ENZYME ACTION HYDROLASE
Ref.: BIOCHEMICAL AND STRUCTURAL STUDIES OF MYCOBACTERIUM SMEGMATIS MUTT1, A SANITIZATION ENZYME WITH UNUSUAL ASSOCIATION ACTA CRYSTALLOGR D STRUCT V. 73 349 2017 BIOL
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 5XD2 - 5FA C10 H18 N5 O19 P5 c1nc(c2c(n....
2 5GG7 - 8OG C10 H14 N5 O8 P C1[C@@H]([....
3 5GG8 - 8OG C10 H14 N5 O8 P C1[C@@H]([....
4 5XD4 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 5XD5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
6 5GG6 - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
7 5XD1 - 5FA C10 H18 N5 O19 P5 c1nc(c2c(n....
8 6M72 - 8GD C10 H15 N5 O11 P2 C1[C@@H]([....
9 5GGB - 8GD C10 H15 N5 O11 P2 C1[C@@H]([....
10 5GGA - G8D C10 H15 N5 O12 P2 C([C@@H]1[....
11 6M6Y - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
12 5XD3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
13 6M65 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
14 5GG9 - 8GM C10 H14 N5 O9 P C([C@@H]1[....
15 6M69 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 5XD2 - 5FA C10 H18 N5 O19 P5 c1nc(c2c(n....
2 5GG7 - 8OG C10 H14 N5 O8 P C1[C@@H]([....
3 5GG8 - 8OG C10 H14 N5 O8 P C1[C@@H]([....
4 5XD4 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 5XD5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
6 5GG6 - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
7 5XD1 - 5FA C10 H18 N5 O19 P5 c1nc(c2c(n....
8 6M72 - 8GD C10 H15 N5 O11 P2 C1[C@@H]([....
9 5GGB - 8GD C10 H15 N5 O11 P2 C1[C@@H]([....
10 5GGA - G8D C10 H15 N5 O12 P2 C([C@@H]1[....
11 6M6Y - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
12 5XD3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
13 6M65 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
14 5GG9 - 8GM C10 H14 N5 O9 P C([C@@H]1[....
15 6M69 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 5XD2 - 5FA C10 H18 N5 O19 P5 c1nc(c2c(n....
2 5GG7 - 8OG C10 H14 N5 O8 P C1[C@@H]([....
3 5GG8 - 8OG C10 H14 N5 O8 P C1[C@@H]([....
4 5XD4 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 5XD5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
6 5GG6 - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
7 5XD1 - 5FA C10 H18 N5 O19 P5 c1nc(c2c(n....
8 6M72 - 8GD C10 H15 N5 O11 P2 C1[C@@H]([....
9 5GGB - 8GD C10 H15 N5 O11 P2 C1[C@@H]([....
10 5GGA - G8D C10 H15 N5 O12 P2 C([C@@H]1[....
11 6M6Y - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
12 5XD3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
13 6M65 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
14 5GG9 - 8GM C10 H14 N5 O9 P C([C@@H]1[....
15 6M69 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 8GD; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 8GD 1 1
2 8DG 0.897436 1
3 8OG 0.815789 0.9875
4 8HG 0.706667 0.901235
5 G8D 0.613636 0.95
6 8GT 0.565217 0.95
7 8DD 0.520833 0.845238
8 8GM 0.494505 0.9375
9 YYY 0.483516 0.875
10 DUD 0.477778 0.8375
11 F6G 0.473684 0.841463
12 TYD 0.467391 0.829268
13 DGI 0.44 0.857143
14 DCP 0.43299 0.875
15 DUT 0.427083 0.8375
16 TTP 0.418367 0.829268
17 6U4 0.409524 0.95
18 M7G 0.407767 0.872093
Similar Ligands (3D)
Ligand no: 1; Ligand: 8GD; Similar ligands found: 14
No: Ligand Similarity coefficient
1 ADP 0.9252
2 GDP 0.9250
3 GDP MG 0.9049
4 DAT 0.8912
5 IDP 0.8816
6 A12 0.8779
7 O02 0.8740
8 KG4 0.8721
9 ADX 0.8721
10 6AD 0.8715
11 UDP 0.8708
12 DGT 0.8707
13 CA0 0.8698
14 AP2 0.8604
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5GG9; Ligand: 8GM; 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: 5gg9.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5GG9; Ligand: 8GT; 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: 5gg9.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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