-->
Receptor
PDB id Resolution Class Description Source Keywords
4C9X 1.2 Å EC: 3.6.1.- CRYSTAL STRUCTURE OF NUDT1 (MTH1) WITH S-CRIZOTINIB HOMO SAPIENS HYDROLASE CRIZOTINIB
Ref.: STEREOSPECIFIC TARGETING OF MTH1 BY (S)-CRIZOTINIB ANTICANCER STRATEGY. NATURE V. 508 222 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1160;
A:1163;
A:1159;
A:1162;
A:1161;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
CL A:1158;
Invalid;
none;
submit data
35.453 Cl [Cl-]
VHS A:1157;
Valid;
none;
Kd = 48 nM
450.337 C21 H22 Cl2 F N5 O C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ANU 1.8 Å EC: 3.6.1.- MTH1 IN COMPLEX WITH COMPOUND 15 HOMO SAPIENS HYDROLASE NUDT1 INHIBITOR
Ref.: POTENT AND SELECTIVE INHIBITORS OF MTH1 PROBE ITS R CANCER CELL SURVIVAL. J.MED.CHEM. V. 59 2346 2016
Members (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 4C9X Kd = 48 nM VHS C21 H22 Cl2 F N5 O C[C@@H](c1....
2 5ANW ic50 = 0.009 uM 9CQ C18 H18 N4 O CN(C)C(=O)....
3 6F23 ic50 = 0.005 uM C8Z C17 H17 N3 c1ccc(cc1)....
4 5ANV ic50 = 0.0009 uM RGJ C19 H17 Cl F N3 O3 CNC(=O)c1c....
5 4N1T ic50 = 0.8 nM 2GD C11 H10 Cl2 N4 CNc1cc(nc(....
6 5WS7 - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
7 3ZR0 - 8OG C10 H14 N5 O8 P C1[C@@H]([....
8 6ILI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
9 5NGS ic50 = 170 nM 8WW C13 H13 N5 S c1ccc(cc1)....
10 4C9W Kd = 781 nM VGH C21 H22 Cl2 F N5 O C[C@H](c1c....
11 5GHJ - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
12 5GHI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
13 5NHY ic50 = 2.3 nM 8XT C15 H20 N4 O2 CCNC(=O)c1....
14 6F20 ic50 = 9.9 uM C9E C10 H10 N2 O2 CCOC(=O)c1....
15 5GHQ - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
16 5ANU ic50 = 0.5 nM 58T C17 H19 N5 O4 CNc1c2c3nc....
17 4N1U ic50 = 5 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
18 6F22 ic50 = 0.002 uM C9B C16 H16 N4 O c1ccc(cc1)....
19 5FSM Kd = 95 uM N91 C10 H11 N3 O CC(=O)Nc1c....
20 5NGR ic50 = 24 uM 8WT C6 H7 N5 S CSc1[nH]c2....
21 5OTM - 6OG C11 H16 N5 O7 P COc1c2c(nc....
22 6F1X ic50 = 0.02 uM C9Q C16 H14 Cl N3 O CCNC(=O)c1....
23 5ANS ic50 = 2.056 uM RX8 C17 H22 N4 O2 CCOCc1nc2c....
24 5FSN ic50 = 4.5 uM 6Q3 C8 H13 N3 O2 Cc1cc(nc(n....
25 5GHO - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
26 5FSO ic50 = 1.5 uM S76 C5 H7 N3 O2 CNC1=CC(=O....
27 5FSK - H6Y C10 H16 N5 O14 P3 c1nc(c2c(n....
28 5GHN - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
29 5ANT ic50 = 0.536 uM RJE C16 H19 N5 O3 CNc1c2c(nc....
30 5FSI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
31 5GHM - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
32 5NGT - 8WZ C12 H10 N2 O2 Cc1cc(c2c(....
33 5FSL ic50 = 59 uM UAN C7 H9 N5 O CNC1=Nc2c(....
70% Homology Family (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 6EHH ic50 = 32 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
2 5MZG ic50 = 138 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
3 5MZE - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
4 4C9X Kd = 48 nM VHS C21 H22 Cl2 F N5 O C[C@@H](c1....
5 5ANW ic50 = 0.009 uM 9CQ C18 H18 N4 O CN(C)C(=O)....
6 6F23 ic50 = 0.005 uM C8Z C17 H17 N3 c1ccc(cc1)....
7 5ANV ic50 = 0.0009 uM RGJ C19 H17 Cl F N3 O3 CNC(=O)c1c....
8 4N1T ic50 = 0.8 nM 2GD C11 H10 Cl2 N4 CNc1cc(nc(....
9 5WS7 - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
10 3ZR0 - 8OG C10 H14 N5 O8 P C1[C@@H]([....
11 6ILI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
12 5NGS ic50 = 170 nM 8WW C13 H13 N5 S c1ccc(cc1)....
13 4C9W Kd = 781 nM VGH C21 H22 Cl2 F N5 O C[C@H](c1c....
14 5GHJ - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
15 5GHI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
16 5NHY ic50 = 2.3 nM 8XT C15 H20 N4 O2 CCNC(=O)c1....
17 6F20 ic50 = 9.9 uM C9E C10 H10 N2 O2 CCOC(=O)c1....
18 5GHQ - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
19 5ANU ic50 = 0.5 nM 58T C17 H19 N5 O4 CNc1c2c3nc....
20 4N1U ic50 = 5 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
21 6F22 ic50 = 0.002 uM C9B C16 H16 N4 O c1ccc(cc1)....
22 5FSM Kd = 95 uM N91 C10 H11 N3 O CC(=O)Nc1c....
23 5NGR ic50 = 24 uM 8WT C6 H7 N5 S CSc1[nH]c2....
24 5OTM - 6OG C11 H16 N5 O7 P COc1c2c(nc....
25 6F1X ic50 = 0.02 uM C9Q C16 H14 Cl N3 O CCNC(=O)c1....
26 5ANS ic50 = 2.056 uM RX8 C17 H22 N4 O2 CCOCc1nc2c....
27 5FSN ic50 = 4.5 uM 6Q3 C8 H13 N3 O2 Cc1cc(nc(n....
28 5GHO - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
29 5FSO ic50 = 1.5 uM S76 C5 H7 N3 O2 CNC1=CC(=O....
30 5FSK - H6Y C10 H16 N5 O14 P3 c1nc(c2c(n....
31 5GHN - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
32 5ANT ic50 = 0.536 uM RJE C16 H19 N5 O3 CNc1c2c(nc....
33 5FSI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
34 5GHM - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
35 5NGT - 8WZ C12 H10 N2 O2 Cc1cc(c2c(....
36 5FSL ic50 = 59 uM UAN C7 H9 N5 O CNC1=Nc2c(....
37 5HZX ic50 = 2.8 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
38 5OTN - 6OG C11 H16 N5 O7 P COc1c2c(nc....
50% Homology Family (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 6EHH ic50 = 32 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
2 5MZG ic50 = 138 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
3 5MZE - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
4 4C9X Kd = 48 nM VHS C21 H22 Cl2 F N5 O C[C@@H](c1....
5 5ANW ic50 = 0.009 uM 9CQ C18 H18 N4 O CN(C)C(=O)....
6 6F23 ic50 = 0.005 uM C8Z C17 H17 N3 c1ccc(cc1)....
7 5ANV ic50 = 0.0009 uM RGJ C19 H17 Cl F N3 O3 CNC(=O)c1c....
8 4N1T ic50 = 0.8 nM 2GD C11 H10 Cl2 N4 CNc1cc(nc(....
9 5WS7 - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
10 3ZR0 - 8OG C10 H14 N5 O8 P C1[C@@H]([....
11 6ILI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
12 5NGS ic50 = 170 nM 8WW C13 H13 N5 S c1ccc(cc1)....
13 4C9W Kd = 781 nM VGH C21 H22 Cl2 F N5 O C[C@H](c1c....
14 5GHJ - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
15 5GHI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
16 5NHY ic50 = 2.3 nM 8XT C15 H20 N4 O2 CCNC(=O)c1....
17 6F20 ic50 = 9.9 uM C9E C10 H10 N2 O2 CCOC(=O)c1....
18 5GHQ - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
19 5ANU ic50 = 0.5 nM 58T C17 H19 N5 O4 CNc1c2c3nc....
20 4N1U ic50 = 5 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
21 6F22 ic50 = 0.002 uM C9B C16 H16 N4 O c1ccc(cc1)....
22 5FSM Kd = 95 uM N91 C10 H11 N3 O CC(=O)Nc1c....
23 5NGR ic50 = 24 uM 8WT C6 H7 N5 S CSc1[nH]c2....
24 5OTM - 6OG C11 H16 N5 O7 P COc1c2c(nc....
25 6F1X ic50 = 0.02 uM C9Q C16 H14 Cl N3 O CCNC(=O)c1....
26 5ANS ic50 = 2.056 uM RX8 C17 H22 N4 O2 CCOCc1nc2c....
27 5FSN ic50 = 4.5 uM 6Q3 C8 H13 N3 O2 Cc1cc(nc(n....
28 5GHO - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
29 5FSO ic50 = 1.5 uM S76 C5 H7 N3 O2 CNC1=CC(=O....
30 5FSK - H6Y C10 H16 N5 O14 P3 c1nc(c2c(n....
31 5GHN - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
32 5ANT ic50 = 0.536 uM RJE C16 H19 N5 O3 CNc1c2c(nc....
33 5FSI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
34 5GHM - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
35 5NGT - 8WZ C12 H10 N2 O2 Cc1cc(c2c(....
36 5FSL ic50 = 59 uM UAN C7 H9 N5 O CNC1=Nc2c(....
37 5HZX ic50 = 2.8 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
38 5OTN - 6OG C11 H16 N5 O7 P COc1c2c(nc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: VHS; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 VGH 1 1
2 VHS 1 1
3 1RU 0.575472 0.924242
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ANU; Ligand: 58T; Similar sites found with APoc: 185
This union binding pocket(no: 1) in the query (biounit: 5anu.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
2 5TFZ 7BC None
3 4L4J NAG NAG BMA MAN NAG None
4 5EZU MYR None
5 2GQS C2R None
6 5FYR INS None
7 3QX9 ATP None
8 1UYY BGC BGC None
9 2YIP YIO 0.724638
10 3H7J PPY 1.26582
11 1ZZ7 S0H 1.26582
12 1DZK PRZ 1.27389
13 43CA NPO 1.76991
14 5NFB 8VT 1.89873
15 5H9I XAN 1.89873
16 1YBU APC 1.89873
17 2Y2B AH0 1.89873
18 2AZ5 307 2.02703
19 3VYK MMA MAN NAG MAN NAG NAG 2.32558
20 6GR0 F8W 2.53165
21 6GPA GAL 2.53165
22 4ITH RCM 2.53165
23 1BC5 ACE ASN TRP GLU THR PHE 2.53165
24 1NXJ TLA 2.53165
25 4WZ8 3W7 2.53165
26 1QKQ MAN 2.8169
27 6B9T 2HE 3.06346
28 5HWV MBN 3.07692
29 2GGX NPJ 3.16456
30 4GQP B40 3.16456
31 1PWB GLC GLC 3.16456
32 4IAW LIZ 3.16456
33 4FFG LBS 3.16456
34 2YKL NLD 3.16456
35 5YJS SAL 3.16456
36 1TO9 HMH 3.16456
37 3N29 GOL 3.16456
38 5KEW 6SB 3.19149
39 1OGZ EQU 3.2
40 2RNF UM3 3.33333
41 3AVR OGA 3.79747
42 2D6M LBT 3.79747
43 4FE2 AIR 3.79747
44 4QDC ASD 3.79747
45 1MJT ITU 3.79747
46 5W0N UPU 3.79747
47 3MAN BMA BMA MAN 3.79747
48 1J3R 6PG 3.79747
49 4ZS4 ATP 3.79747
50 5CX8 3DO 3.79747
51 6FUL E7Z 3.79747
52 1SWG BTN 3.90625
53 3NBC LAT 4.05405
54 3NV3 GAL NAG MAN 4.34783
55 3PUN FUC GAL NDG FUC 4.43038
56 5YSQ INS 4.43038
57 5W75 SUC 4.43038
58 4A05 CBI 4.43038
59 5EXK 5AD 4.43038
60 4CQB MLI 4.43038
61 3B12 FAH 4.43038
62 2WBV SIA 4.43038
63 4OCT AKG 4.43038
64 5LXB 7A9 4.43038
65 5TZO 7V7 4.43038
66 4UHL VFV 4.43038
67 4XYM A12 4.43038
68 5J75 6GQ 4.54545
69 1NWW HPN 4.69799
70 5AIG VPR 4.8
71 6ACS CIT 5.06329
72 6F6D AKG 5.06329
73 1MEX RAC 5.06329
74 1GT4 UNA 5.06329
75 2Q8E OGA 5.06329
76 5XQW 8EU 5.06329
77 2OS2 OGA 5.06329
78 2YBP 2HG 5.06329
79 2P5B OGA 5.06329
80 4GK9 MAN BMA MAN MAN MAN 5.06329
81 5GLT BGC GAL NAG GAL 5.06329
82 1I06 TZL 5.06329
83 3I4X DST 5.06329
84 1H8S AIC 5.06329
85 1C3V PDC 5.06329
86 2Z3U CRR 5.06329
87 6A63 LAT 5.07246
88 4MA6 28E 5.09554
89 1IS3 LAT 5.18518
90 2QL9 CIT 5.6962
91 2OVD DAO 5.6962
92 2DIO EOD 5.6962
93 5C9P FUC 5.6962
94 1F76 ORO 5.6962
95 1IA9 ANP 5.6962
96 4GYI ADP 5.6962
97 1IUP ALQ 5.6962
98 3X01 AMP 5.6962
99 3B99 U51 5.6962
100 4XFM THE 5.6962
101 6AM8 TRP 5.6962
102 2BIF F6P 5.6962
103 4OUJ LBT 5.6962
104 3QPB URA 5.6962
105 4ZXA H8N 5.6962
106 1H5S TMP 5.6962
107 2W5P CL8 6.04027
108 5FUI APY 6.06061
109 2IVD ACJ 6.32911
110 3JQ3 ADP 6.32911
111 5II5 MAL 6.32911
112 2XEM SSV 6.66667
113 4TWL ASC 6.96203
114 5XK9 GST 6.96203
115 3CEV ARG 6.96203
116 1U29 I3P 6.97674
117 2PA7 TYD 7.0922
118 4OAS 2SW 7.29167
119 3OPT AKG 7.59494
120 6F5U CQN 7.59494
121 3VV1 GAL FUC 7.59494
122 2WET TRP 7.59494
123 5LKC FUC GLA A2G 8.22785
124 5NBW 8SK 8.22785
125 5JSP DQY 8.22785
126 4U8P UDP 8.22785
127 1T0S BML 8.22785
128 6AD9 KK4 8.22785
129 4WOE ADP 8.22785
130 5Y02 HBX 8.41121
131 3E70 GDP 8.86076
132 1Y7P RIP 8.86076
133 2Z49 AMG 8.86076
134 5FQK 6NT 8.86076
135 1S20 TLA 8.86076
136 2Z48 NGA 8.86076
137 2Z48 A2G 8.86076
138 4K55 H6P 8.87097
139 4BG4 ARG 9.49367
140 2RG0 CBI 9.49367
141 3R4S SLB 9.49367
142 2CYB TYR 9.49367
143 5Z46 8XL 9.49367
144 2PHU MAN MAN MAN BMA MAN 9.49367
145 6HDT BTN 9.77444
146 3WV6 GAL BGC 10.1266
147 1OBD ATP 10.1266
148 5CFV MAL 10.1266
149 2WEL K88 10.1266
150 2ICK DMA 10.7595
151 1USI PHE 10.7595
152 1VRP ADP 10.7595
153 5M7Y MAN MAN MAN 10.7595
154 3CM2 X23 10.7692
155 4MPO AMP 11.1111
156 5TQZ GLC 11.3333
157 3HO6 IHP 11.3924
158 1NL5 MAL 11.3924
159 2ADA HPR 11.3924
160 3RMK BML 11.3924
161 1NFS DED 12.0253
162 6B9R 2HE 12.0253
163 3SZB I1E 12.6582
164 3B6R ADP 12.6582
165 5LUN OGA 12.6582
166 2BOS GLA GAL GLC NBU 13.2353
167 2BOS GLA GAL GLC 13.2353
168 3IWD M2T 14.7059
169 1I7Q PYR 15.1899
170 1COY AND 15.8228
171 1COY FAD 15.8228
172 1KHZ ADV 16.4557
173 4B3J COA 17.0886
174 3GZ8 APR 17.7215
175 4USF 6UI 17.7215
176 5DEQ ARA 18.9873
177 5NQR 958 20.2532
178 1VC9 ATP 23.8095
179 2D24 XYS XYS 26.5823
180 5GG9 8GT 27.2152
181 6E2B PT7 27.6316
182 5FII PHE 30.3922
183 5GP0 GPP 36.9128
184 3I7V ATP 38.806
185 5LPG 71V 40.5063
APoc FAQ
Feedback