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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: 110
This union binding pocket(no: 1) in the query (biounit: 5lpg.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4F07 FAD None
2 1IY8 NAD 1.82927
3 4G9N NGA 2.0979
4 2WTX UDP 2.43902
5 2WTX VDO 2.43902
6 5L4S 6KX 2.43902
7 5L4S NAP 2.43902
8 4K7O EKZ 2.43902
9 5C9P FUC 3.04878
10 1RM0 NAI 3.04878
11 1XKQ NDP 3.04878
12 3UDG TMP 3.04878
13 1C1X NAD 3.04878
14 3MB5 SAM 3.52941
15 6HTO MET 3.65854
16 6HTO 5AD 3.65854
17 4AUT FAD 3.65854
18 3H4V DVP 3.65854
19 3H4V NAP 3.65854
20 3FXU TSU 3.65854
21 2DM6 NAP 3.65854
22 2DM6 IMN 3.65854
23 5KBZ 3B2 3.65854
24 1RPN NDP 3.65854
25 2X6T NAP 3.65854
26 1NB9 RBF 4.08163
27 1NB9 ADP 4.08163
28 1EQ2 NAP 4.19355
29 1T36 U 4.26829
30 1J0D 5PA 4.26829
31 1OFD FMN 4.26829
32 1OFD AKG 4.26829
33 1REO FAD 4.26829
34 1T3D CYS 4.26829
35 4FC7 COA 4.87805
36 4FC7 NAP 4.87805
37 2VHW NAI 4.87805
38 5C5H 4YB 4.87805
39 4M26 SIN 4.87805
40 4M26 ZZU 4.87805
41 1PR9 NAP 4.87805
42 4C2C ALA VAL PRO ALA 4.87805
43 1ZVW PRP 4.87805
44 4AKB GAL 5.26316
45 1KUJ MMA 5.26316
46 1JAC AMG 5.26316
47 2I3G NAP 5.4878
48 4D9C PMP 5.4878
49 1NFS DED 5.4878
50 4B98 PXG 5.4878
51 4CBU ATP 5.51181
52 4J7U YTZ 6.09756
53 4J7U NAP 6.09756
54 3O26 NDP 6.09756
55 5UY8 AMZ 6.09756
56 4QED NAP 6.09756
57 2HXW FLC 6.09756
58 4H03 ATP 6.09756
59 4H03 LAR 6.09756
60 5YLF BGC 6.09756
61 3KV8 FAH 6.47482
62 2Z49 AMG 6.70732
63 2Z48 NGA 6.70732
64 2Z48 A2G 6.70732
65 5Y6Q MCN 6.70732
66 5AOV NAP 6.70732
67 2DBZ NAP 6.70732
68 6BII NAP 6.70732
69 1F2U ATP 6.71141
70 6FK3 PPI 7.31707
71 5ECP MET 7.31707
72 5ECP ATP 7.31707
73 5ECP JAA 7.31707
74 4ZAH T5K 7.31707
75 5EJ2 NAD 7.31707
76 1H5T DAU 7.31707
77 1XHL NDP 7.92683
78 1TOQ AMG 8.27068
79 2BW7 APC 8.53659
80 2BW7 ECS 8.53659
81 5GG9 8GT 8.53659
82 4OUJ LBT 8.53659
83 1T3Q MCN 8.53659
84 3AFN NAP 8.53659
85 4B7X NAP 9.14634
86 4EPM AMP 10.3659
87 1RTW MP5 10.3659
88 1EGD FAD 10.9756
89 2CUL FAD 10.9756
90 5ODQ 9SB 11.5854
91 1LCF OXL 12.1951
92 5V2J 7WV 13.4146
93 5V2J UDP 13.4146
94 3GZ8 APR 14.1975
95 2WOX NDP 14.6341
96 2WME NAP 14.6341
97 1ION ADP 15.2439
98 3T34 GDP 16.4634
99 5XFV FMN 16.4634
100 3C3N FMN 17.0732
101 2I8T GDD 17.6829
102 4LO2 GAL BGC 17.6871
103 4CQM NAP 19.5122
104 2QJT AMP 19.5122
105 3A6T 8OG 20.7317
106 5HZX 2GE 21.9512
107 1QVJ RP5 26.8293
108 5DEQ ARA 28.0488
109 5ANU 58T 40.5063
110 6EHH 2GE 43.9024
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