Receptor
PDB id Resolution Class Description Source Keywords
5LPG 1.7 Å EC: 3.6.1.9 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
6T5J 1.6 Å EC: 3.6.1.9 STRUCTURE OF NUDT15 IN COMPLEX WITH INHIBITOR TH1760 HOMO SAPIENS NUDIX HYDROLASE INHIBITOR HYDROLASE
Ref.: DEVELOPMENT OF A CHEMICAL PROBE AGAINST NUDT15. NAT.CHEM.BIOL. V. 16 1120 2020
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6T5J ic50 = 25 nM MKB C20 H18 N4 O5 S c1cc2c(cc[....
2 5LPG - 71V C10 H14 N5 O7 P S c1nc2c(n1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6T5J ic50 = 25 nM MKB C20 H18 N4 O5 S c1cc2c(cc[....
2 5LPG - 71V C10 H14 N5 O7 P S c1nc2c(n1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6T5J ic50 = 25 nM MKB C20 H18 N4 O5 S c1cc2c(cc[....
2 5LPG - 71V C10 H14 N5 O7 P S c1nc2c(n1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 71V; Similar ligands found: 150
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 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 A2D 0.5 0.883117
14 45A 0.5 0.858974
15 ABM 0.5 0.858974
16 ADP 0.5 0.907895
17 RMB 0.5 0.815789
18 HFD 0.5 0.8625
19 JSQ 0.5 0.8625
20 T99 0.494505 0.922078
21 TAT 0.494505 0.922078
22 AT4 0.494253 0.922078
23 SRA 0.493976 0.909091
24 AMP MG 0.493976 0.868421
25 RBZ 0.493976 0.794872
26 6AD 0.48913 0.948718
27 ADX 0.488636 0.821429
28 AP2 0.488372 0.873418
29 A12 0.488372 0.873418
30 BA3 0.488372 0.883117
31 2SA 0.483871 0.85
32 O02 0.483516 0.864198
33 6C6 0.483516 0.82716
34 ATP 0.483146 0.907895
35 HEJ 0.483146 0.907895
36 AP5 0.482759 0.883117
37 B4P 0.482759 0.883117
38 AAM 0.482353 0.906667
39 P2P 0.482353 0.844156
40 FAI 0.482353 0.833333
41 1RB 0.481928 0.826667
42 25A 0.479167 0.883117
43 6IA 0.478261 0.788235
44 APC 0.477778 0.873418
45 AQP 0.477778 0.907895
46 5FA 0.477778 0.907895
47 ADP MG 0.477273 0.857143
48 AN2 0.477273 0.896104
49 ADP BEF 0.477273 0.857143
50 G 0.47191 0.85
51 M33 0.47191 0.871795
52 5GP 0.47191 0.85
53 CA0 0.47191 0.860759
54 AU1 0.47191 0.884615
55 7RP 0.470588 0.866667
56 N6P 0.469388 0.855263
57 50T 0.466667 0.896104
58 ACP 0.466667 0.884615
59 KG4 0.466667 0.860759
60 JLN 0.465116 0.810127
61 6CR 0.4625 0.775
62 ACQ 0.462366 0.884615
63 APR 0.461538 0.883117
64 PRX 0.461538 0.8375
65 AR6 0.461538 0.883117
66 HQG 0.458333 0.896104
67 GUO 0.458333 0.8125
68 AGS 0.456522 0.910256
69 RBY 0.456522 0.85
70 ADP PO3 0.456522 0.857143
71 ADV 0.456522 0.85
72 APC MG 0.456522 0.835443
73 AD9 0.456522 0.884615
74 ATP MG 0.456522 0.857143
75 ITT 0.455556 0.857143
76 PMO 0.454545 0.794872
77 ATF 0.452632 0.873418
78 BEF ADP 0.451613 0.835443
79 6K6 0.44898 0.87013
80 AVV 0.44898 0.819277
81 6YZ 0.447917 0.884615
82 ANP 0.446809 0.884615
83 93A 0.444444 0.781609
84 ADQ 0.444444 0.860759
85 5AL 0.442105 0.848101
86 V2G 0.442105 0.819277
87 8LE 0.442105 0.817073
88 K2R 0.441176 0.802469
89 A22 0.438776 0.896104
90 VO4 ADP 0.4375 0.860759
91 ANP MG 0.4375 0.848101
92 ALF ADP 0.4375 0.795181
93 OK8 0.4375 0.802469
94 ADP BMA 0.435644 0.8375
95 OZV 0.434343 0.883117
96 9ZD 0.434343 0.829268
97 9ZA 0.434343 0.829268
98 IMP 0.433333 0.825
99 8LH 0.43299 0.82716
100 SRP 0.43299 0.82716
101 GAP 0.431579 0.814815
102 PAJ 0.43 0.809524
103 SON 0.428571 0.85
104 G7M 0.428571 0.819277
105 O05 0.427184 0.795455
106 PTJ 0.427184 0.819277
107 8BR 0.426966 0.85
108 EO7 0.426966 0.744444
109 QA7 0.424242 0.817073
110 MAP 0.424242 0.8625
111 8LQ 0.424242 0.82716
112 A2P 0.422222 0.868421
113 RVP 0.421687 0.772152
114 5SV 0.42 0.797619
115 8QN 0.42 0.848101
116 OOB 0.42 0.848101
117 V3L 0.416667 0.883117
118 A1R 0.415842 0.829268
119 AMO 0.415842 0.85
120 4AD 0.415842 0.839506
121 A3R 0.415842 0.829268
122 NO7 0.414141 0.85
123 LMS 0.413793 0.77907
124 NB8 0.413462 0.819277
125 JB6 0.413462 0.851852
126 00A 0.411765 0.807229
127 JNT 0.411765 0.860759
128 7D5 0.411765 0.822785
129 DLL 0.411765 0.848101
130 AHX 0.411765 0.819277
131 DAL AMP 0.41 0.825
132 25L 0.409524 0.896104
133 9X8 0.407767 0.886076
134 3UK 0.407767 0.8375
135 OAD 0.407767 0.860759
136 A3P 0.406593 0.881579
137 IRN 0.405063 0.786667
138 WAQ 0.403846 0.807229
139 B5V 0.403846 0.82716
140 PR8 0.403846 0.77907
141 LAD 0.403846 0.788235
142 2FA 0.402439 0.7625
143 B5Y 0.401869 0.817073
144 B5M 0.401869 0.817073
145 FYA 0.4 0.848101
146 1ZZ 0.4 0.770115
147 ME8 0.4 0.790698
148 BIS 0.4 0.851852
149 TXA 0.4 0.85
150 3OD 0.4 0.860759
Similar Ligands (3D)
Ligand no: 1; Ligand: 71V; Similar ligands found: 87
No: Ligand Similarity coefficient
1 XMP 0.9745
2 DG 0.9688
3 6OG 0.9654
4 IMU 0.9577
5 6CG 0.9469
6 DGP 0.9463
7 6MA 0.9455
8 FMP 0.9439
9 TMP 0.9416
10 8OG 0.9407
11 DA 0.9370
12 D5M 0.9368
13 8GM 0.9355
14 AOC 0.9337
15 8OP 0.9303
16 BRU 0.9293
17 Z8B 0.9264
18 CNU 0.9191
19 IRP 0.9189
20 5CM 0.9180
21 MTA 0.9175
22 UFP 0.9157
23 5BU 0.9140
24 NEC 0.9134
25 N5O 0.9119
26 NYM 0.9114
27 U5P 0.9112
28 NMN 0.9111
29 A3N 0.9110
30 5HU 0.9096
31 C 0.9084
32 5HM 0.9076
33 5FU 0.9062
34 TKW 0.9056
35 J7C 0.9047
36 GDP 0.9041
37 5IU 0.9013
38 6RE 0.9013
39 FDM 0.9007
40 ZAS 0.9005
41 UP6 0.9001
42 UMP 0.8999
43 O8M 0.8996
44 CMP 0.8995
45 C5P 0.8972
46 QBT 0.8961
47 AS 0.8954
48 H2U 0.8949
49 PCG 0.8945
50 3DH 0.8901
51 U 0.8897
52 NWQ 0.8891
53 GMP 0.8891
54 DCM 0.8888
55 MCF 0.8884
56 PFU 0.8883
57 2DT 0.8880
58 16B 0.8870
59 DI 0.8866
60 35G 0.8859
61 NCN 0.8857
62 SP1 0.8854
63 DDN 0.8843
64 9L3 0.8840
65 DU 0.8832
66 3F5 0.8831
67 T3S 0.8823
68 ATM 0.8797
69 75G 0.8767
70 KB7 0.8746
71 DUS 0.8734
72 RP1 0.8722
73 6J7 0.8719
74 CAR 0.8718
75 PSU 0.8716
76 ADN 0.8705
77 UMC 0.8702
78 FMC 0.8698
79 DGI 0.8662
80 A4D 0.8640
81 A8M 0.8635
82 5N5 0.8614
83 FN5 0.8576
84 DC 0.8568
85 0NH 0.8552
86 AD3 0.8550
87 1DA 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6T5J; Ligand: MKB; 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: 6t5j.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6T5J; Ligand: MKB; 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: 6t5j.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback