Receptor
PDB id Resolution Class Description Source Keywords
5LPG 1.7 Å EC: 3.6.1.55 STRUCTURE OF NUDT15 IN COMPLEX WITH 6-THIO-GMP HOMO SAPIENS MTH2 DNA REPAIR ENZYME CANCER HYDROLASE
Ref.: NUDT15 HYDROLYZES 6-THIO-DEOXYGTP TO MEDIATE THE AN EFFICACY OF 6-THIOGUANINE. CANCER RES. V. 76 5501 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:1101;
B:1102;
B:1104;
B:1101;
B:1103;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Invalid;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
71V A:1102;
Valid;
none;
submit data
379.286 C10 H14 N5 O7 P S c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LPG 1.7 Å EC: 3.6.1.55 STRUCTURE OF NUDT15 IN COMPLEX WITH 6-THIO-GMP HOMO SAPIENS MTH2 DNA REPAIR ENZYME CANCER HYDROLASE
Ref.: NUDT15 HYDROLYZES 6-THIO-DEOXYGTP TO MEDIATE THE AN EFFICACY OF 6-THIOGUANINE. CANCER RES. V. 76 5501 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5LPG - 71V C10 H14 N5 O7 P S c1nc2c(n1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5LPG - 71V C10 H14 N5 O7 P S c1nc2c(n1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5LPG - 71V C10 H14 N5 O7 P S c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 71V; Similar ligands found: 129
No: Ligand ECFP6 Tc MDL keys Tc
1 71V 1 1
2 A 0.597403 0.906667
3 AMP 0.597403 0.906667
4 AMZ 0.558442 0.833333
5 RGT 0.546392 0.897436
6 7RA 0.536585 0.92
7 IMO 0.536585 0.844156
8 PGS 0.523256 0.923077
9 C2R 0.518987 0.822785
10 AIR 0.513158 0.842105
11 NIA 0.506173 0.752941
12 ABM 0.5 0.858974
13 RMB 0.5 0.815789
14 HFD 0.5 0.8625
15 A2D 0.5 0.883117
16 ADP 0.5 0.907895
17 TAT 0.494505 0.922078
18 T99 0.494505 0.922078
19 AT4 0.494253 0.922078
20 RBZ 0.493976 0.794872
21 SRA 0.493976 0.909091
22 6AD 0.48913 0.948718
23 ADX 0.488636 0.821429
24 BA3 0.488372 0.883117
25 AP2 0.488372 0.873418
26 A12 0.488372 0.873418
27 2SA 0.483871 0.85
28 6C6 0.483516 0.82716
29 HEJ 0.483146 0.907895
30 ATP 0.483146 0.907895
31 AP5 0.482759 0.883117
32 B4P 0.482759 0.883117
33 P2P 0.482353 0.844156
34 FAI 0.482353 0.833333
35 AAM 0.482353 0.906667
36 1RB 0.481928 0.826667
37 25A 0.479167 0.883117
38 6IA 0.478261 0.788235
39 APC 0.477778 0.873418
40 5FA 0.477778 0.907895
41 AQP 0.477778 0.907895
42 AN2 0.477273 0.896104
43 G 0.47191 0.85
44 AU1 0.47191 0.884615
45 M33 0.47191 0.871795
46 5GP 0.47191 0.85
47 CA0 0.47191 0.860759
48 7RP 0.470588 0.866667
49 N6P 0.469388 0.855263
50 ACP 0.466667 0.884615
51 50T 0.466667 0.896104
52 JLN 0.465116 0.810127
53 6CR 0.4625 0.775
54 ACQ 0.462366 0.884615
55 APR 0.461538 0.883117
56 PRX 0.461538 0.8375
57 AR6 0.461538 0.883117
58 GUO 0.458333 0.8125
59 AD9 0.456522 0.884615
60 ADP PO3 0.456522 0.857143
61 ADV 0.456522 0.85
62 AGS 0.456522 0.910256
63 RBY 0.456522 0.85
64 SAP 0.456522 0.910256
65 ITT 0.455556 0.857143
66 PMO 0.454545 0.794872
67 ATF 0.452632 0.873418
68 AVV 0.44898 0.819277
69 6K6 0.44898 0.87013
70 6YZ 0.447917 0.884615
71 ANP 0.446809 0.884615
72 ADQ 0.444444 0.860759
73 93A 0.444444 0.781609
74 5AL 0.442105 0.848101
75 A22 0.438776 0.896104
76 ADP ALF 0.4375 0.795181
77 ALF ADP 0.4375 0.795181
78 ADP BMA 0.435644 0.8375
79 9ZD 0.434343 0.829268
80 9ZA 0.434343 0.829268
81 IMP 0.433333 0.825
82 VO4 ADP 0.43299 0.848101
83 SRP 0.43299 0.82716
84 ADP VO4 0.43299 0.848101
85 GAP 0.431579 0.814815
86 PAJ 0.43 0.809524
87 SON 0.428571 0.85
88 G7M 0.428571 0.819277
89 PTJ 0.427184 0.819277
90 8BR 0.426966 0.85
91 EO7 0.426966 0.744444
92 MAP 0.424242 0.8625
93 A2P 0.422222 0.868421
94 RVP 0.421687 0.772152
95 5SV 0.42 0.797619
96 OOB 0.42 0.848101
97 8QN 0.42 0.848101
98 V3L 0.416667 0.883117
99 4AD 0.415842 0.839506
100 A3R 0.415842 0.829268
101 A1R 0.415842 0.829268
102 AMO 0.415842 0.85
103 LMS 0.413793 0.77907
104 NB8 0.413462 0.819277
105 JB6 0.413462 0.851852
106 00A 0.411765 0.807229
107 7D5 0.411765 0.822785
108 DLL 0.411765 0.848101
109 AHX 0.411765 0.819277
110 DAL AMP 0.41 0.825
111 25L 0.409524 0.896104
112 9X8 0.407767 0.886076
113 3UK 0.407767 0.8375
114 OAD 0.407767 0.860759
115 A3P 0.406593 0.881579
116 IRN 0.405063 0.786667
117 LAD 0.403846 0.788235
118 B5V 0.403846 0.82716
119 PR8 0.403846 0.77907
120 WAQ 0.403846 0.807229
121 2FA 0.402439 0.7625
122 B5M 0.401869 0.817073
123 B5Y 0.401869 0.817073
124 BIS 0.4 0.851852
125 3OD 0.4 0.860759
126 ME8 0.4 0.790698
127 FYA 0.4 0.848101
128 1ZZ 0.4 0.770115
129 TXA 0.4 0.85
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LPG; Ligand: 71V; 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: 5lpg.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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