Receptor
PDB id Resolution Class Description Source Keywords
5GG8 1.85 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF MYCOBACTERIUM SMEGMATIS MUTT1 IN COMPLE OXO-DGTP, 8-OXO-DGMP AND PYROPHOSPHATE (II) 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@@...
8OG A:402;
 Valid;
 none;
 submit data
363.221 C10 H14 N5 O8 P C1[C@...
MG A:404;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
8DG A:401;
 Valid;
 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: 8OG; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 8OG 1 1
2 8GD 0.815789 0.9875
3 8DG 0.775 0.9875
4 8HG 0.742857 0.888889
5 8GM 0.585366 0.949367
6 G8D 0.494505 0.9375
7 8GT 0.483871 0.9375
8 DC 0.44186 0.873418
9 DCM 0.44186 0.873418
10 QBT 0.435294 0.780488
11 UMP 0.435294 0.835443
12 DU 0.435294 0.835443
13 UFP 0.430233 0.807229
14 TMP 0.425287 0.82716
15 BRU 0.425287 0.807229
16 5HU 0.425287 0.817073
17 UMC 0.423529 0.790123
18 5IU 0.420455 0.807229
19 5CM 0.411111 0.864198
20 DDN 0.406977 0.835443
21 DGP 0.404255 0.855422
22 DG 0.404255 0.855422
23 8DD 0.4 0.833333
Ligand no: 2; 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: 8OG; Similar ligands found: 101
No: Ligand Similarity coefficient
1 6OG 0.9614
2 DA 0.9448
3 5GP 0.9444
4 6MA 0.9439
5 XMP 0.9434
6 G 0.9429
7 DI 0.9408
8 71V 0.9407
9 D5M 0.9404
10 G7M 0.9368
11 45A 0.9358
12 AMP 0.9356
13 8OP 0.9337
14 IMU 0.9328
15 BVP 0.9322
16 8BR 0.9250
17 IMP 0.9230
18 CNU 0.9230
19 6CG 0.9226
20 EO7 0.9190
21 5HM 0.9189
22 AS 0.9186
23 NYM 0.9143
24 6MZ 0.9137
25 FMP 0.9132
26 93A 0.9117
27 ABM 0.9117
28 Z8B 0.9106
29 FDM 0.9098
30 5FU 0.9080
31 O8M 0.9078
32 TKW 0.9065
33 5BU 0.9062
34 LMS 0.9061
35 JLN 0.9061
36 N5O 0.9059
37 IRP 0.9045
38 SRA 0.9034
39 PCG 0.9006
40 2DT 0.8999
41 FNU 0.8989
42 M2T 0.8977
43 ZAS 0.8967
44 7D5 0.8955
45 C 0.8941
46 NEC 0.8940
47 CMP 0.8936
48 NMN 0.8916
49 AOC 0.8899
50 3F5 0.8892
51 SSI 0.8890
52 KB7 0.8885
53 U 0.8874
54 N8M 0.8866
55 FEU 0.8851
56 6SW 0.8825
57 3DH 0.8808
58 35G 0.8804
59 U5P 0.8796
60 MTA 0.8796
61 MTM 0.8789
62 A8M 0.8786
63 C2R 0.8774
64 A3N 0.8761
65 C5P 0.8758
66 T3S 0.8757
67 DUS 0.8753
68 ATM 0.8753
69 AMZ 0.8739
70 NUP 0.8736
71 0NH 0.8736
72 16B 0.8736
73 C8M 0.8722
74 NIA 0.8721
75 SP1 0.8717
76 NCN 0.8712
77 H2U 0.8707
78 S5P 0.8707
79 UP6 0.8701
80 PFU 0.8698
81 6RE 0.8693
82 100 0.8686
83 GMP 0.8680
84 NWQ 0.8676
85 MTH 0.8663
86 BMP 0.8659
87 6SZ 0.8659
88 U6M 0.8650
89 IXF 0.8650
90 J7C 0.8649
91 BMQ 0.8649
92 HDU 0.8640
93 OMP 0.8623
94 6J7 0.8623
95 T3P 0.8617
96 IMG 0.8616
97 581 0.8608
98 RP1 0.8592
99 7CH 0.8587
100 43H 0.8564
101 9RA 0.8545
Ligand no: 2; 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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