Receptor
PDB id Resolution Class Description Source Keywords
5GG6 1.75 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF MYCOBACTERIUM SMEGMATIS MUTT1 IN COMPLE OXO-DGTP 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
CL A:403;
B:404;
B:403;
B:405;
A:404;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
EDO A:407;
A:405;
A:406;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
MG A:402;
B:402;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
8DG B:401;
A:401;
 Valid;
Valid;
 none;
none;
 submit data
523.18 C10 H16 N5 O14 P3 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: 8DG; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 8DG 1 1
2 8GD 0.897436 1
3 8OG 0.775 0.9875
4 8HG 0.670886 0.901235
5 8GT 0.644444 0.95
6 G8D 0.586957 0.95
7 F6G 0.548387 0.841463
8 8GM 0.505376 0.9375
9 DCP 0.505263 0.875
10 DUT 0.5 0.8375
11 TTP 0.489583 0.829268
12 6U4 0.475728 0.95
13 8DD 0.470588 0.845238
14 DGT 0.461538 0.857143
15 MGT 0.433962 0.872093
16 YYY 0.43299 0.875
17 DUD 0.427083 0.8375
18 2X3 0.422018 0.879518
19 TYD 0.418367 0.829268
Similar Ligands (3D)
Ligand no: 1; Ligand: 8DG; Similar ligands found: 12
No: Ligand Similarity coefficient
1 QBQ 0.9690
2 GTP 0.9681
3 ANP 0.9119
4 ATP 0.9051
5 GCP 0.8919
6 APC 0.8837
7 MGP 0.8784
8 3AT 0.8673
9 AGS 0.8610
10 GNP 0.8607
11 M7G 0.8565
12 DUP 0.8512
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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