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: 121
No: Ligand ECFP6 Tc MDL keys Tc
1 71V 1 1
2 AMP 0.597403 0.906667
3 A 0.597403 0.906667
4 AMZ 0.558442 0.833333
5 RGT 0.546392 0.897436
6 IMO 0.536585 0.844156
7 7RA 0.536585 0.92
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 A2D 0.5 0.883117
14 RMB 0.5 0.815789
15 ADP 0.5 0.907895
16 TAT 0.494505 0.922078
17 SRA 0.493976 0.909091
18 RBZ 0.493976 0.794872
19 6AD 0.48913 0.948718
20 ADX 0.488636 0.821429
21 BA3 0.488372 0.883117
22 A12 0.488372 0.873418
23 AP2 0.488372 0.873418
24 AMP MG 0.488095 0.835443
25 2SA 0.483871 0.85
26 6C6 0.483516 0.82716
27 ATP 0.483146 0.907895
28 AP5 0.482759 0.883117
29 B4P 0.482759 0.883117
30 P2P 0.482353 0.844156
31 AAM 0.482353 0.906667
32 FAI 0.482353 0.833333
33 1RB 0.481928 0.826667
34 25A 0.479167 0.883117
35 6IA 0.478261 0.788235
36 5FA 0.477778 0.907895
37 AQP 0.477778 0.907895
38 APC 0.477778 0.873418
39 AN2 0.477273 0.896104
40 5GP 0.47191 0.85
41 ADP MG 0.47191 0.825
42 G 0.47191 0.85
43 M33 0.47191 0.871795
44 CA0 0.47191 0.860759
45 AU1 0.47191 0.884615
46 7RP 0.470588 0.866667
47 N6P 0.469388 0.855263
48 50T 0.466667 0.896104
49 ADP BEF 0.466667 0.804878
50 ACP 0.466667 0.884615
51 BEF ADP 0.466667 0.804878
52 JLN 0.465116 0.810127
53 6CR 0.4625 0.775
54 ACQ 0.462366 0.884615
55 AR6 0.461538 0.883117
56 PRX 0.461538 0.8375
57 APR 0.461538 0.883117
58 GUO 0.458333 0.8125
59 ADP PO3 0.456522 0.857143
60 AD9 0.456522 0.884615
61 AGS 0.456522 0.910256
62 RBY 0.456522 0.85
63 ADV 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 ATP MG 0.451613 0.825
69 6K6 0.44898 0.87013
70 AVV 0.44898 0.819277
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 ALF ADP 0.4375 0.795181
77 ADP ALF 0.4375 0.795181
78 ADP BMA 0.435644 0.8375
79 IMP 0.433333 0.825
80 ANP MG 0.43299 0.817073
81 ADP VO4 0.43299 0.848101
82 SRP 0.43299 0.82716
83 VO4 ADP 0.43299 0.848101
84 GAP 0.431579 0.814815
85 PAJ 0.43 0.809524
86 G7M 0.428571 0.819277
87 SON 0.428571 0.85
88 PTJ 0.427184 0.819277
89 8BR 0.426966 0.85
90 MAP 0.424242 0.8625
91 A2P 0.422222 0.868421
92 RVP 0.421687 0.772152
93 OOB 0.42 0.848101
94 8QN 0.42 0.848101
95 5SV 0.42 0.797619
96 V3L 0.416667 0.883117
97 4AD 0.415842 0.839506
98 A1R 0.415842 0.829268
99 AMO 0.415842 0.85
100 JB6 0.413462 0.851852
101 NB8 0.413462 0.819277
102 7D5 0.411765 0.822785
103 00A 0.411765 0.807229
104 AHX 0.411765 0.819277
105 DLL 0.411765 0.848101
106 DAL AMP 0.41 0.825
107 25L 0.409524 0.896104
108 3UK 0.407767 0.8375
109 OAD 0.407767 0.860759
110 A3P 0.406593 0.881579
111 IRN 0.405063 0.786667
112 PR8 0.403846 0.77907
113 LAD 0.403846 0.788235
114 WAQ 0.403846 0.807229
115 2FA 0.402439 0.7625
116 1ZZ 0.4 0.770115
117 BIS 0.4 0.851852
118 3OD 0.4 0.860759
119 TXA 0.4 0.85
120 ME8 0.4 0.790698
121 FYA 0.4 0.848101
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LPG; Ligand: 71V; Similar sites found: 46
This union binding pocket(no: 1) in the query (biounit: 5lpg.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4G9N NGA 0.007431 0.42205 2.0979
2 2WTX VDO 0.02221 0.42004 2.43902
3 2WTX UDP 0.02125 0.42004 2.43902
4 5L4S NAP 0.04461 0.40476 2.43902
5 5L4S 6KX 0.04461 0.40476 2.43902
6 1C1X NAD 0.01643 0.41643 3.04878
7 3H4V NAP 0.03975 0.41104 3.65854
8 2DM6 IMN 0.03828 0.41019 3.65854
9 2X6T NAP 0.03994 0.40009 3.65854
10 1NB9 RBF 0.03381 0.41126 4.08163
11 1NB9 ADP 0.03381 0.41126 4.08163
12 4FC7 COA 0.02384 0.42396 4.87805
13 4FC7 NAP 0.02384 0.42396 4.87805
14 2VHW NAI 0.03198 0.41158 4.87805
15 5C5H 4YB 0.0235 0.4084 4.87805
16 4M26 SIN 0.02795 0.40318 4.87805
17 4M26 ZZU 0.02795 0.40318 4.87805
18 1PR9 NAP 0.04293 0.40172 4.87805
19 4C2C ALA VAL PRO ALA 0.02181 0.4011 4.87805
20 4D9C PMP 0.0141 0.41846 5.4878
21 1NFS DED 0.01081 0.41065 5.4878
22 2HXW FLC 0.002646 0.4239 6.09756
23 3O26 NDP 0.02534 0.41046 6.09756
24 4QED NAP 0.03106 0.40584 6.09756
25 1PKX XMP 0.0221 0.40406 6.09756
26 2Z49 AMG 0.001037 0.46787 6.70732
27 2DBZ NAP 0.02837 0.4067 6.70732
28 5ECP ATP 0.01756 0.42841 7.31707
29 5ECP JAA 0.01685 0.42841 7.31707
30 5ECP MET 0.01685 0.42841 7.31707
31 5GG9 8GT 0.00604 0.42305 8.53659
32 1T3Q MCN 0.03272 0.41006 8.53659
33 3AFN NAP 0.03379 0.40725 8.53659
34 4B7X NAP 0.02874 0.41098 9.14634
35 4EPM AMP 0.01387 0.41587 10.3659
36 1RTW MP5 0.01097 0.40573 10.3659
37 2CUL FAD 0.04035 0.40519 10.9756
38 5V2J UDP 0.04202 0.40005 13.4146
39 5V2J 7WV 0.04202 0.40005 13.4146
40 3GZ8 APR 0.0101 0.41958 14.1975
41 2WME NAP 0.01662 0.40527 14.6341
42 1SU2 ATP 0.001164 0.46031 18.239
43 3A6T 8OG 0.000006987 0.49654 20.7317
44 5DEQ ARA 0.00288 0.42879 28.0488
45 1RYA GDP 0.0007303 0.484 35.3659
46 4N1T 2GD 0.00009735 0.53872 40.2516
Feedback