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: 142
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 6MZ 0.53012 0.87013
9 PGS 0.523256 0.923077
10 C2R 0.518987 0.822785
11 AIR 0.513158 0.842105
12 NIA 0.506173 0.752941
13 45A 0.5 0.858974
14 A2D 0.5 0.883117
15 JSQ 0.5 0.8625
16 ABM 0.5 0.858974
17 ADP 0.5 0.907895
18 RMB 0.5 0.815789
19 HFD 0.5 0.8625
20 TAT 0.494505 0.922078
21 T99 0.494505 0.922078
22 AT4 0.494253 0.922078
23 RBZ 0.493976 0.794872
24 SRA 0.493976 0.909091
25 6AD 0.48913 0.948718
26 ADX 0.488636 0.821429
27 AP2 0.488372 0.873418
28 BA3 0.488372 0.883117
29 A12 0.488372 0.873418
30 2SA 0.483871 0.85
31 6C6 0.483516 0.82716
32 ATP 0.483146 0.907895
33 HEJ 0.483146 0.907895
34 B4P 0.482759 0.883117
35 AP5 0.482759 0.883117
36 P2P 0.482353 0.844156
37 FAI 0.482353 0.833333
38 AAM 0.482353 0.906667
39 1RB 0.481928 0.826667
40 25A 0.479167 0.883117
41 6IA 0.478261 0.788235
42 APC 0.477778 0.873418
43 5FA 0.477778 0.907895
44 AQP 0.477778 0.907895
45 AN2 0.477273 0.896104
46 ADP MG 0.477273 0.857143
47 AU1 0.47191 0.884615
48 M33 0.47191 0.871795
49 G 0.47191 0.85
50 5GP 0.47191 0.85
51 CA0 0.47191 0.860759
52 7RP 0.470588 0.866667
53 N6P 0.469388 0.855263
54 50T 0.466667 0.896104
55 ACP 0.466667 0.884615
56 KG4 0.466667 0.860759
57 JLN 0.465116 0.810127
58 6CR 0.4625 0.775
59 ACQ 0.462366 0.884615
60 AR6 0.461538 0.883117
61 APR 0.461538 0.883117
62 PRX 0.461538 0.8375
63 GUO 0.458333 0.8125
64 HQG 0.458333 0.896104
65 RBY 0.456522 0.85
66 AD9 0.456522 0.884615
67 SAP 0.456522 0.910256
68 ADV 0.456522 0.85
69 ADP PO3 0.456522 0.857143
70 APC MG 0.456522 0.835443
71 AGS 0.456522 0.910256
72 ATP MG 0.456522 0.857143
73 ITT 0.455556 0.857143
74 PMO 0.454545 0.794872
75 ATF 0.452632 0.873418
76 AVV 0.44898 0.819277
77 6K6 0.44898 0.87013
78 6YZ 0.447917 0.884615
79 ANP 0.446809 0.884615
80 93A 0.444444 0.781609
81 ADQ 0.444444 0.860759
82 8LE 0.442105 0.817073
83 5AL 0.442105 0.848101
84 A22 0.438776 0.896104
85 ALF ADP 0.4375 0.795181
86 ADP ALF 0.4375 0.795181
87 ADP BMA 0.435644 0.8375
88 OZV 0.434343 0.883117
89 9ZD 0.434343 0.829268
90 9ZA 0.434343 0.829268
91 IMP 0.433333 0.825
92 8LH 0.43299 0.82716
93 VO4 ADP 0.43299 0.848101
94 SRP 0.43299 0.82716
95 ADP VO4 0.43299 0.848101
96 GAP 0.431579 0.814815
97 PAJ 0.43 0.809524
98 G7M 0.428571 0.819277
99 SON 0.428571 0.85
100 PTJ 0.427184 0.819277
101 EO7 0.426966 0.744444
102 8BR 0.426966 0.85
103 MAP 0.424242 0.8625
104 8LQ 0.424242 0.82716
105 A2P 0.422222 0.868421
106 RVP 0.421687 0.772152
107 5SV 0.42 0.797619
108 OOB 0.42 0.848101
109 8QN 0.42 0.848101
110 V3L 0.416667 0.883117
111 AMO 0.415842 0.85
112 A1R 0.415842 0.829268
113 A3R 0.415842 0.829268
114 4AD 0.415842 0.839506
115 NO7 0.414141 0.85
116 LMS 0.413793 0.77907
117 JB6 0.413462 0.851852
118 NB8 0.413462 0.819277
119 00A 0.411765 0.807229
120 AHX 0.411765 0.819277
121 7D5 0.411765 0.822785
122 DLL 0.411765 0.848101
123 DAL AMP 0.41 0.825
124 25L 0.409524 0.896104
125 9X8 0.407767 0.886076
126 OAD 0.407767 0.860759
127 3UK 0.407767 0.8375
128 A3P 0.406593 0.881579
129 IRN 0.405063 0.786667
130 LAD 0.403846 0.788235
131 B5V 0.403846 0.82716
132 WAQ 0.403846 0.807229
133 PR8 0.403846 0.77907
134 2FA 0.402439 0.7625
135 B5Y 0.401869 0.817073
136 B5M 0.401869 0.817073
137 3OD 0.4 0.860759
138 1ZZ 0.4 0.770115
139 BIS 0.4 0.851852
140 FYA 0.4 0.848101
141 TXA 0.4 0.85
142 ME8 0.4 0.790698
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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