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 218 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 176 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 143 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: 22
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 CTP 0.421053 0.907895
17 GDP 0.42 0.875
18 BMQ 0.418605 0.794872
19 NUP 0.41573 0.907895
20 5GW 0.41 0.835443
21 2X3 0.40566 0.924051
22 8OP 0.402062 0.8375
Ligand no: 2; Ligand: 8GM; Similar ligands found: 32
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 U5P 0.421687 0.853333
24 2OM 0.418605 0.794872
25 5FU 0.416667 0.822785
26 MGT 0.414141 0.902439
27 M7G 0.412371 0.902439
28 C 0.411765 0.906667
29 CAR 0.411765 0.906667
30 C5P 0.411765 0.906667
31 5BU 0.406977 0.822785
32 TKW 0.406977 0.92
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5GG9; Ligand: 8GM; Similar sites found: 7
This union binding pocket(no: 1) in the query (biounit: 5gg9.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1D6S MET PLP 0.007064 0.43039 1.86335
2 1D6S PLP MET 0.007588 0.42049 1.86335
3 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.0111 0.44228 1.97368
4 1LDN FBP 0.00296 0.44511 4.11392
5 5X7Q GLC GLC GLC GLC 0.001628 0.42833 4.97076
6 5X7Q GLC GLC GLC 0.001908 0.4231 4.97076
7 3W6C NAG NAG 0.03068 0.40407 5.46448
Pocket No.: 2; Query (leader) PDB : 5GG9; Ligand: 8GT; Similar sites found: 15
This union binding pocket(no: 2) in the query (biounit: 5gg9.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1WKM MET 0.01561 0.40347 1.35593
2 1U25 IHS 0.01765 0.40142 2.07715
3 4EE7 PIS 0.01175 0.40023 2.63158
4 5TPU TYD 0.005657 0.4276 3.59712
5 5HSS 64Z 0.01556 0.40288 4.38596
6 2QJT AMP 0.003699 0.45161 5.26316
7 1NFS DED 0.0008197 0.44451 6.55738
8 5LPG 71V 0.00604 0.42305 8.53659
9 3ACA 8DD 0.0007542 0.41678 8.67347
10 1QVJ RP5 0.01997 0.40376 8.90411
11 2O1C PPV 0.0008549 0.45171 11.3333
12 5C8L GLC 0.0009051 0.45317 12.6374
13 2FVV IHP 0.0002542 0.43797 23.7113
14 1RYA GDP 0.004319 0.42704 25.625
15 1KTG AMP 0.001204 0.46331 42.7536
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