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 (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: G8D; Similar ligands found: 25
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 U5F 0.425532 0.855263
17 CTP 0.421053 0.907895
18 HF4 0.421053 0.907895
19 GDP 0.42 0.875
20 BMQ 0.418605 0.794872
21 BUP 0.416667 0.825
22 NUP 0.41573 0.907895
23 5GW 0.41 0.835443
24 2X3 0.40566 0.924051
25 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 S5P 0.4875 0.825
11 BMP 0.4875 0.868421
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 U 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 C 0.411765 0.906667
30 C5P 0.411765 0.906667
31 CAR 0.411765 0.906667
32 5BU 0.406977 0.822785
33 TKW 0.406977 0.92
Similar Ligands (3D)
Ligand no: 1; Ligand: G8D; Similar ligands found: 8
No: Ligand Similarity coefficient
1 ADP 0.9364
2 GDP MG 0.9248
3 TYD 0.9005
4 DGI 0.8842
5 6AD 0.8795
6 GDP BEF 0.8791
7 GP2 0.8722
8 SAM 0.8722
Ligand no: 2; Ligand: 8GM; Similar ligands found: 66
No: Ligand Similarity coefficient
1 5GP 0.9670
2 XMP 0.9628
3 AMP 0.9484
4 6CG 0.9457
5 IMP 0.9408
6 8BR 0.9401
7 IMU 0.9381
8 G 0.9380
9 DA 0.9355
10 71V 0.9355
11 5HM 0.9332
12 FMP 0.9317
13 CNU 0.9312
14 6OG 0.9310
15 D5M 0.9289
16 G7M 0.9268
17 6MA 0.9255
18 Z8B 0.9255
19 93A 0.9254
20 45A 0.9249
21 ABM 0.9228
22 DGP 0.9218
23 O8M 0.9214
24 BRU 0.9199
25 DG 0.9185
26 N5O 0.9179
27 3F5 0.9175
28 5HU 0.9172
29 6MZ 0.9162
30 AS 0.9113
31 BVP 0.9108
32 AOC 0.9106
33 NEC 0.9097
34 DI 0.9087
35 5IU 0.9080
36 IRP 0.9079
37 M2T 0.9077
38 A3N 0.9056
39 TMP 0.9041
40 A8M 0.9036
41 UFP 0.9029
42 C8M 0.9026
43 N8M 0.9001
44 5CM 0.8988
45 MTA 0.8988
46 KB7 0.8975
47 16B 0.8964
48 6RE 0.8928
49 J7C 0.8928
50 NMN 0.8911
51 ZAS 0.8910
52 PRX 0.8894
53 UMP 0.8889
54 GDP 0.8842
55 MCF 0.8804
56 NCN 0.8799
57 PFU 0.8793
58 CH 0.8751
59 FN5 0.8748
60 T3S 0.8669
61 DU 0.8663
62 CA0 0.8657
63 KG4 0.8657
64 DCM 0.8646
65 ADX 0.8628
66 DUS 0.8601
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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