Receptor
PDB id Resolution Class Description Source Keywords
5GGA 1.75 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF MYCOBACTERIUM SMEGMATIS MUTT1 IN COMPLE OXO-GDP, 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
POP A:403;
Invalid;
none;
submit data
175.959 H2 O7 P2 O[P@@...
MG A:404;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
G8D A:401;
Valid;
none;
submit data
459.2 C10 H15 N5 O12 P2 C([C@...
8GM A:402;
Valid;
none;
submit data
379.22 C10 H14 N5 O9 P C([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 (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 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 5GGB - 8GD C10 H15 N5 O11 P2 C1[C@@H]([....
9 5GGA - G8D C10 H15 N5 O12 P2 C([C@@H]1[....
10 5XD3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 5GG9 - 8GM C10 H14 N5 O9 P C([C@@H]1[....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 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 5GGB - 8GD C10 H15 N5 O11 P2 C1[C@@H]([....
9 5GGA - G8D C10 H15 N5 O12 P2 C([C@@H]1[....
10 5XD3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 5GG9 - 8GM C10 H14 N5 O9 P C([C@@H]1[....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 173 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 5GGB - 8GD C10 H15 N5 O11 P2 C1[C@@H]([....
9 5GGA - G8D C10 H15 N5 O12 P2 C([C@@H]1[....
10 5XD3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 5GG9 - 8GM C10 H14 N5 O9 P C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: G8D; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 G8D 1 1
2 8GT 0.918919 1
3 8GM 0.810811 0.986842
4 8GD 0.613636 0.95
5 8DG 0.586957 0.95
6 M7G 0.537634 0.914634
7 8OD 0.516129 0.85
8 MGT 0.505155 0.914634
9 8OG 0.494505 0.9375
10 H6Y 0.484536 0.85
11 8HG 0.465116 0.851852
12 UDP 0.460674 0.855263
13 CDP 0.450549 0.907895
14 UTP 0.430108 0.855263
15 FNU 0.426966 0.8625
16 HF4 0.421053 0.907895
17 CTP 0.421053 0.907895
18 GDP 0.42 0.875
19 BMQ 0.418605 0.794872
20 NUP 0.41573 0.907895
21 5GW 0.41 0.835443
22 2X3 0.40566 0.924051
23 8OP 0.402062 0.8375
Ligand no: 2; Ligand: 8GM; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 8GM 1 1
2 G8D 0.810811 0.986842
3 8GT 0.789474 0.986842
4 8OG 0.585366 0.949367
5 FNU 0.531646 0.85
6 BMQ 0.526316 0.805195
7 NUP 0.518987 0.894737
8 8DG 0.505376 0.9375
9 8GD 0.494505 0.9375
10 BMP 0.4875 0.868421
11 S5P 0.4875 0.825
12 U6M 0.481481 0.855263
13 8HG 0.481481 0.839506
14 8OP 0.477273 0.848101
15 6CN 0.47619 0.881579
16 JW5 0.47561 0.844156
17 6AU 0.458824 0.855263
18 OMP 0.458824 0.855263
19 O7M 0.454545 0.833333
20 O7E 0.444444 0.833333
21 UP6 0.439024 0.831169
22 H2U 0.426829 0.78481
23 U 0.421687 0.853333
24 U5P 0.421687 0.853333
25 2OM 0.418605 0.794872
26 5FU 0.416667 0.822785
27 MGT 0.414141 0.902439
28 M7G 0.412371 0.902439
29 C5P 0.411765 0.906667
30 C 0.411765 0.906667
31 CAR 0.411765 0.906667
32 TKW 0.406977 0.92
33 5BU 0.406977 0.822785
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 19 residues
No: Leader PDB Ligand Sequence Similarity
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