Receptor
PDB id Resolution Class Description Source Keywords
3SMJ 1.5 Å EC: 2.4.2.30 HUMAN POLY(ADP-RIBOSE) POLYMERASE 14 (PARP14/ARTD8) - CATALY IN COMPLEX WITH A PYRIMIDINE-LIKE INHIBITOR HOMO SAPIENS DIPHTHERIA TOXIN LIKE FOLD TRANSFERASE NAD+ ADP-RIBOSYLATTRANSFERASE-TRANSFERASE INHIBITOR COMPLEX STRUCTURAL GENOMSTRUCTURAL GENOMICS CONSORTIUM SGC
Ref.: FAMILY-WIDE CHEMICAL PROFILING AND STRUCTURAL ANALY PARP AND TANKYRASE INHIBITORS. NAT.BIOTECHNOL. V. 30 283 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FDR A:1;
B:2;
Valid;
Valid;
none;
none;
submit data
206.264 C10 H10 N2 O S CC1=N...
GOL A:1721;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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 (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 3SMI - QDR C12 H12 N6 O S Cc1cccc2c1....
2 5LXP ic50 = 0.76 uM 7AG C24 H28 N6 O3 C[C@@H](Cn....
3 5LYH ic50 = 0.49 uM 7B8 C24 H27 N7 O7 S c1cc(cc(c1....
4 3SE2 - LDR C13 H9 N O c1ccc2c(c1....
5 5V7T ic50 = 610 nM 91V C27 H32 N6 O c1ccc(cc1)....
6 3SMJ - FDR C10 H10 N2 O S CC1=Nc2c(c....
7 4F1L - 0RY C11 H10 N2 O4 c1cc(cc(c1....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 3SMI - QDR C12 H12 N6 O S Cc1cccc2c1....
2 5LXP ic50 = 0.76 uM 7AG C24 H28 N6 O3 C[C@@H](Cn....
3 5LYH ic50 = 0.49 uM 7B8 C24 H27 N7 O7 S c1cc(cc(c1....
4 3SE2 - LDR C13 H9 N O c1ccc2c(c1....
5 5V7T ic50 = 610 nM 91V C27 H32 N6 O c1ccc(cc1)....
6 3SMJ - FDR C10 H10 N2 O S CC1=Nc2c(c....
7 4F1L - 0RY C11 H10 N2 O4 c1cc(cc(c1....
8 4F0E - 0RU C14 H12 N4 O S Cc1cccc2c1....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3SMI - QDR C12 H12 N6 O S Cc1cccc2c1....
2 5LXP ic50 = 0.76 uM 7AG C24 H28 N6 O3 C[C@@H](Cn....
3 5LYH ic50 = 0.49 uM 7B8 C24 H27 N7 O7 S c1cc(cc(c1....
4 3SE2 - LDR C13 H9 N O c1ccc2c(c1....
5 5V7T ic50 = 610 nM 91V C27 H32 N6 O c1ccc(cc1)....
6 3SMJ - FDR C10 H10 N2 O S CC1=Nc2c(c....
7 4F1L - 0RY C11 H10 N2 O4 c1cc(cc(c1....
8 5LX6 ic50 = 43800 nM 78P C13 H16 N4 O C[C@@]1(CC....
9 4F0E - 0RU C14 H12 N4 O S Cc1cccc2c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FDR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FDR 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: 75
This union binding pocket(no: 1) in the query (biounit: 5lyh.bio2) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3A16 PXO 0.001604 0.48038 None
2 4RT1 C2E 0.0142 0.40951 None
3 3UW5 MAA CHG PRO 0DQ 0.01942 0.42603 2.58621
4 2WN6 NDP 0.005009 0.43498 2.59067
5 1WS5 MMA 0.02203 0.42046 3.00752
6 1KUJ MMA 0.04523 0.40106 3.00752
7 1GPM AMP 0.006044 0.45082 3.10881
8 4WOE ADP 0.006449 0.45037 3.10881
9 3EFS BTN 0.008478 0.41325 3.10881
10 3UYW TAU 0.03388 0.41127 3.10881
11 2G30 ALA ALA PHE 0.000002937 0.60125 3.62694
12 2QHV OC9 0.005464 0.44641 3.62694
13 2QHS OCA 0.007276 0.4354 3.62694
14 5MRH Q9Z 0.02545 0.41154 3.62694
15 5H2U 1N1 0.01129 0.41083 3.62694
16 3I7V B4P 0.001998 0.4845 3.73134
17 2W5P CL8 0.02303 0.42215 4.02685
18 2XG5 EC2 0.0002267 0.51468 4.04624
19 2XG5 EC5 0.0002267 0.51468 4.04624
20 1GZF ADP 0.0003593 0.48024 4.14508
21 2VDF OCT 0.0003976 0.46798 4.14508
22 1GZF NAD 0.0006219 0.46054 4.14508
23 2A9K NAD 0.000537 0.45927 4.14508
24 4XSH NAI 0.0006882 0.44706 4.14508
25 1GZF NIR 0.006826 0.44627 4.14508
26 5D9G GLU ASN LEU TYR PHE GLN 0.0222 0.41466 4.14508
27 3QH2 3NM 0.04229 0.40373 4.14508
28 3JUC PCA 0.03059 0.41043 4.57516
29 3JU6 ANP 0.03968 0.40523 4.59459
30 4DSU BZI 0.0003024 0.52119 4.66321
31 4KBA 1QM 0.01176 0.42909 4.66321
32 4CJN QNZ 0.01688 0.4261 4.66321
33 4BTV RB3 0.01885 0.42395 4.66321
34 1GAW FAD 0.01032 0.41975 4.66321
35 3VO1 FAD 0.01429 0.40939 4.66321
36 3ESS 18N 0.0000002447 0.40194 4.66321
37 2HRL SIA GAL SIA BGC NGA CEQ 0.0209 0.41603 4.72441
38 5E6O TRP GLU GLU LEU 0.02153 0.41535 5.08475
39 5F6U 5VK 0.0002363 0.52853 5.09554
40 4MTI 2DX 0.02393 0.421 5.18135
41 1HXD BTN 0.01005 0.4132 5.18135
42 3NZ1 3NY 0.03672 0.4059 5.18135
43 3Q9O NAD 0.0000006831 0.58546 5.69948
44 1OJZ NAD 0.0002668 0.48623 6.21762
45 5F7Y GLC GAL NAG GAL FUC A2G 0.004991 0.43925 6.21762
46 5CPR 539 0.01068 0.43125 6.21762
47 1TV5 N8E 0.03906 0.40997 6.21762
48 5EWK P34 0.004048 0.46139 6.73575
49 4FFG 0U8 0.02735 0.41789 6.73575
50 4NOS ITU 0.02244 0.41441 6.73575
51 4YC0 5OF 0.00008017 0.49066 7.25389
52 5UDS ATP 0.0104 0.42751 7.25389
53 5LFV SIA GAL NAG 0.04701 0.40902 7.25389
54 2BOS GLA GAL GLC 0.006911 0.44349 7.35294
55 2BOS GLA GAL GLC NBU 0.009135 0.43562 7.35294
56 3B82 NAD 0.0000001687 0.59859 7.77202
57 1XK9 P34 0.00000001927 0.53696 7.77202
58 3SJK LYS PRO VAL LEU ARG THR ALA 0.04572 0.40543 7.89474
59 4RHS SIA SIA GAL 0.004718 0.44666 8.19672
60 4H03 NAD 0.005326 0.42974 8.29016
61 5M6N 7H9 0.01637 0.43025 8.47458
62 1TOX NAD 0.00000304 0.48385 8.80829
63 1DTP APU 0.0000604 0.42464 8.94737
64 2A5F NAD 0.000853 0.47217 9.14286
65 1PVC ILE SER GLU VAL 0.009161 0.43725 9.32642
66 4WCX MET 0.04268 0.40086 9.84456
67 1I1E DM2 0.02094 0.42022 10.3627
68 3KYG 5GP 5GP 0.01247 0.40561 10.3627
69 3LQV ADE 0.01988 0.42478 10.4348
70 4NS0 PIO 0.03138 0.41905 10.5263
71 2FKA BEF 0.0372 0.41051 13.9535
72 4RYV ZEA 0.005205 0.44278 16.129
73 4XMF HSM 0.01763 0.401 16.3043
74 4GK9 MAN BMA MAN MAN MAN 0.01956 0.42732 22.7979
75 4K55 H6P 0.03334 0.40858 30.6452
Pocket No.: 2; Query (leader) PDB : 5LYH; Ligand: 7B8; Similar sites found: 15
This union binding pocket(no: 2) in the query (biounit: 5lyh.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1U9L ASN ARG PRO ILE LEU SER LEU 0.02614 0.40783 None
2 4F8L AES 0.02082 0.41744 1.5544
3 5O0X FAD 0.01155 0.41859 2.07254
4 4G0P U5P 0.02174 0.41964 2.72109
5 1NX0 ALA LYS ALA ILE ALA 0.03205 0.40634 3.46821
6 1OG1 TAD 0.0003395 0.42708 4.14508
7 2Y91 98J 0.04182 0.40318 5.18135
8 4XNV BUR 0.03926 0.40362 5.69948
9 1M2Z BOG 0.04473 0.40618 6.21762
10 2B3B BGC 0.02401 0.40658 7.25389
11 2B3B GLC 0.02613 0.40468 7.25389
12 5MX4 HPA 0.03474 0.40353 7.77202
13 2JHP GUN 0.02564 0.40567 8.80829
14 4Z9D NAD 0.0008044 0.40158 12
15 1NE7 16G 0.0326 0.4037 12.9534
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