-->
Receptor
PDB id Resolution Class Description Source Keywords
5LYH 2.17 Å EC: 2.4.2.30 HUMAN PARP14 (ARTD8), CATALYTIC FRAGMENT IN COMPLEX WITH INH HOMO SAPIENS ADP-RIBOSYLATION INHIBITOR COMPLEX TRANSFERASE DOMAIN TRA
Ref.: SMALL MOLECULE MICROARRAY BASED DISCOVERY OF PARP14 INHIBITORS. ANGEW. CHEM. INT. ED. ENGL. V. 56 248 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7B8 B:1901;
A:1901;
Valid;
Valid;
none;
none;
ic50 = 0.49 uM
557.579 C24 H27 N7 O7 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LYH 2.17 Å EC: 2.4.2.30 HUMAN PARP14 (ARTD8), CATALYTIC FRAGMENT IN COMPLEX WITH INH HOMO SAPIENS ADP-RIBOSYLATION INHIBITOR COMPLEX TRANSFERASE DOMAIN TRA
Ref.: SMALL MOLECULE MICROARRAY BASED DISCOVERY OF PARP14 INHIBITORS. ANGEW. CHEM. INT. ED. ENGL. V. 56 248 2017
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 6G0W ic50 = 5.2 uM EGW C25 H23 F N2 O3 c1cc(cc(c1....
2 3SMI - QDR C12 H12 N6 O S Cc1cccc2c1....
3 5LXP ic50 = 0.76 uM 7AG C24 H28 N6 O3 C[C@@H](Cn....
4 5LYH ic50 = 0.49 uM 7B8 C24 H27 N7 O7 S c1cc(cc(c1....
5 3SE2 - LDR C13 H9 N O c1ccc2c(c1....
6 5V7T ic50 = 610 nM 91V C27 H32 N6 O c1ccc(cc1)....
7 3SMJ - FDR C10 H10 N2 O S CC1=Nc2c(c....
8 4F1L - 0RY C11 H10 N2 O4 c1cc(cc(c1....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 6G0W ic50 = 5.2 uM EGW C25 H23 F N2 O3 c1cc(cc(c1....
2 3SMI - QDR C12 H12 N6 O S Cc1cccc2c1....
3 5LXP ic50 = 0.76 uM 7AG C24 H28 N6 O3 C[C@@H](Cn....
4 5LYH ic50 = 0.49 uM 7B8 C24 H27 N7 O7 S c1cc(cc(c1....
5 3SE2 - LDR C13 H9 N O c1ccc2c(c1....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 6G0W ic50 = 5.2 uM EGW C25 H23 F N2 O3 c1cc(cc(c1....
2 3SMI - QDR C12 H12 N6 O S Cc1cccc2c1....
3 5LXP ic50 = 0.76 uM 7AG C24 H28 N6 O3 C[C@@H](Cn....
4 5LYH ic50 = 0.49 uM 7B8 C24 H27 N7 O7 S c1cc(cc(c1....
5 5LX6 ic50 = 43800 nM 78P C13 H16 N4 O C[C@@]1(CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7B8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 7B8 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LYH; Ligand: 7B8; Similar sites found with APoc: 185
This union binding pocket(no: 1) in the query (biounit: 5lyh.bio2) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
2 1DTL BEP None
3 3A16 PXO None
4 6FX2 FUC C4W NAG BMA MAN NAG GAL None
5 1C4Q GLA GAL BGC None
6 2EW5 Y12 None
7 6FA4 D1W 1.15607
8 1LVW TYD 1.5544
9 5J75 6GQ 2.07254
10 3UW5 MAA CHG PRO 0DQ 2.58621
11 1SBR VIB 2.59067
12 2WN6 NDP 2.59067
13 5JH2 A2P 2.59067
14 3ITA AIC 2.59067
15 4C2C ALA ALA ALA 2.59067
16 4QAC KK3 2.59067
17 4RI6 GSH 2.59067
18 1Q3P GLU ALA GLN THR ARG LEU 2.75229
19 2RIF AMP 2.83688
20 3ZXE PGZ 3.00752
21 1WS5 MMA 3.00752
22 1UGY GLA BGC 3.00752
23 1WS4 AMG 3.00752
24 1JAC AMG 3.00752
25 1KUJ MMA 3.00752
26 1M26 GAL A2G 3.00752
27 1WS4 GYP 3.00752
28 1GPM AMP 3.10881
29 4WOE ADP 3.10881
30 1RYD GLC 3.10881
31 3ZF8 GDP 3.10881
32 3H0L ADP 3.10881
33 4YJK URA 3.10881
34 3EFS BTN 3.10881
35 3UYW TAU 3.10881
36 2G30 ALA ALA PHE 3.62694
37 1G51 AMP 3.62694
38 2QHV OC9 3.62694
39 2QHS OCA 3.62694
40 4RKX 3S9 3.62694
41 1F9V ADP 3.62694
42 5MRH Q9Z 3.62694
43 5H2U 1N1 3.62694
44 4YRI 4JH 3.62694
45 6GNO XDI 3.7037
46 5TWJ SAM 3.7037
47 1JH7 UVC 3.7037
48 3I7V B4P 3.73134
49 5H9P TD2 3.79747
50 2W5P CL8 4.02685
51 2XG5 EC2 4.04624
52 2XG5 EC5 4.04624
53 5KJW 53C 4.14508
54 1GZF ADP 4.14508
55 2VDF OCT 4.14508
56 1OG1 TAD 4.14508
57 1GZF NAD 4.14508
58 2A9K NAD 4.14508
59 4RF7 ARG 4.14508
60 4FXQ G9L 4.14508
61 4XSH NAI 4.14508
62 1GZF NIR 4.14508
63 5G48 1FL 4.14508
64 1BC5 ACE ASN TRP GLU THR PHE 4.14508
65 5D9G GLU ASN LEU TYR PHE GLN 4.14508
66 5LHT TIH 4.14508
67 1VRP ADP 4.14508
68 3QH2 3NM 4.14508
69 5VRH OLC 4.14508
70 2RDE C2E 4.14508
71 6C5F 7L9 4.2735
72 3SAO DBH 4.375
73 3JUC PCA 4.57516
74 3JU6 ANP 4.59459
75 5OCG 9R5 4.66321
76 4KBA 1QM 4.66321
77 4CJN QNZ 4.66321
78 4BTV RB3 4.66321
79 1GAW FAD 4.66321
80 3CL5 SIO 4.66321
81 3VO1 FAD 4.66321
82 2C5S AMP 4.66321
83 3ESS 18N 4.66321
84 3MHP FAD 4.66321
85 1GU3 BGC BGC BGC BGC BGC 4.69799
86 3KIF GDL 4.71698
87 2HRL SIA GAL SIA BGC NGA CEQ 4.72441
88 5Y4R C2E 4.82759
89 2PFC PLM 4.91803
90 1GT4 UNA 5.03145
91 5E6O TRP GLU GLU LEU 5.08475
92 5F6U 5VK 5.09554
93 4MTI 2DX 5.18135
94 5T96 79J 5.18135
95 1HXD BTN 5.18135
96 5TV6 PML 5.18135
97 3NZ1 3NY 5.18135
98 1RTF BEN 5.18135
99 1I1Q TRP 5.20833
100 5TZO 7V7 5.31915
101 1UYY BGC BGC 5.34351
102 3HP8 SUC 5.45455
103 3Q9O NAD 5.69948
104 3CBC DBS 5.69948
105 4DE3 DN8 5.69948
106 3IWD M2T 5.88235
107 1OJZ NAD 6.21762
108 5F7Y GLC GAL NAG GAL FUC A2G 6.21762
109 5F7N NAG GAL FUC FUC A2G 6.21762
110 5CPR 539 6.21762
111 1TV5 N8E 6.21762
112 1LSH PLD 6.21762
113 4FGC PQ0 6.66667
114 5EWK P34 6.73575
115 4ZH7 FUC GAL NAG GAL FUC 6.73575
116 2YKL NLD 6.73575
117 4FFG 0U8 6.73575
118 4NOS ITU 6.73575
119 4GN8 ASO 6.73575
120 3GFS FMN 6.89655
121 3QDY A2G GAL 6.99301
122 3QDU CBS CBS 6.99301
123 3QDW A2G 6.99301
124 5L83 ASP TRP GLU ILE VAL 7.14286
125 4YC0 5OF 7.25389
126 1ELI PYC 7.25389
127 5NC1 NAG 7.25389
128 5LFV SIA GAL NAG 7.25389
129 4NAE 1GP 7.25389
130 2BOS GLA GAL GLC 7.35294
131 2BOS GLA GAL GLC NBU 7.35294
132 2Z3U CRR 7.52941
133 1XK9 P34 7.77202
134 3B82 NAD 7.77202
135 5YSI NCA 7.89474
136 3SJK LYS PRO VAL LEU ARG THR ALA 7.89474
137 4RHS SIA SIA GAL 8.19672
138 5A96 GTP 8.29016
139 4H03 NAD 8.29016
140 1H5R THM 8.29016
141 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 8.29016
142 5M6N 7H9 8.47458
143 1C1L GAL BGC 8.75912
144 1TOX NAD 8.80829
145 1SDW IYT 8.80829
146 1H5S TMP 8.80829
147 3PE2 E1B 8.80829
148 1DTP APU 8.94737
149 4Y24 TD2 9.09091
150 2A5F NAD 9.14286
151 3CM2 X23 9.23077
152 5W75 SUC 9.32642
153 1PVC ILE SER GLU VAL 9.32642
154 5YJS SAL 9.32642
155 1MWH GTG 9.32642
156 3KYF 5GP 5GP 9.32642
157 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 9.32642
158 5F1V 3VN 9.84456
159 4WCX MET 9.84456
160 5DYO FLU 9.90566
161 1EQ2 ADQ 10.3627
162 1I1E DM2 10.3627
163 3KYG 5GP 5GP 10.3627
164 3LQV ADE 10.4348
165 5ZJ5 NAI 10.4938
166 4NS0 PIO 10.5263
167 5CX6 CDP 10.8808
168 5EJL C2E 11.399
169 5F05 GSH 11.9171
170 4Z9D NAD 12
171 4FK7 P34 12.4352
172 2P4T NAP 12.9032
173 1OFL NGK GCD 12.9534
174 1NE7 16G 12.9534
175 1EWY FAD 13.2653
176 5WHT SIA GAL GLC 13.7681
177 5WHT SIA GAL 13.7681
178 5WHT SIA 13.7681
179 2FKA BEF 13.9535
180 4RYV ZEA 16.129
181 4XMF HSM 16.3043
182 3QSB 743 18.1347
183 6DZN AE3 21.7617
184 4GK9 MAN BMA MAN MAN MAN 22.7979
185 4K55 H6P 30.6452
Pocket No.: 2; Query (leader) PDB : 5LYH; Ligand: 7B8; Similar sites found with APoc: 39
This union binding pocket(no: 2) in the query (biounit: 5lyh.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 4F8L AES 1.5544
2 5LY1 PPI 1.5544
3 5OF1 SAL 2.07254
4 1LNX URI 2.46914
5 2CYB TYR 2.59067
6 1Y7P RIP 2.59067
7 3R3V FAH 3.10881
8 3QPB URA 3.10881
9 5YLY FAD 3.10881
10 2B6N ALA PRO THR 3.10881
11 1JG3 VAL TYR PRO IAS HIS ALA 3.10881
12 1NX0 ALA LYS ALA ILE ALA 3.46821
13 3VY6 BGC BGC 3.5461
14 3CYQ AMU 3.62319
15 5AB1 BCD TA5 HP6 MAN 3.62694
16 2ZX2 RAM 3.62694
17 1QMG DMV 3.62694
18 4LO6 SIA GAL 3.68421
19 4DZ1 DAL 3.861
20 2P3I MNA 4.34783
21 6BMS POV 5.18135
22 4XDY HIO 5.18135
23 5VKM GAL SIA 6.21762
24 1UI0 URA 6.21762
25 3QX9 ATP 6.52174
26 1UH4 GLC GLC GLC GLC GLC GLC 6.73575
27 2B3B GLC 7.25389
28 2B3B BGC 7.25389
29 2BOS GLA GAL 7.35294
30 2E27 AB0 7.56302
31 43CA NPO 7.69231
32 2JHP GUN 8.80829
33 5LA1 XYP 9.32642
34 4YVN EBS 11.9171
35 3UEC ALA ARG TPO LYS 13.0137
36 4IHL 1F5 13.8889
37 6C0B PAM 16.0622
38 4E28 9MZ 17.0984
39 6GMR F4K 22.8814
APoc FAQ
Feedback