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Receptor
PDB id Resolution Class Description Source Keywords
5LX6 1.25 Å EC: 2.4.2.30 HUMAN PARP10 (ARTD10), CATALYTIC FRAGMENT IN COMPLEX WITH PA INHIBITOR VELIPARIB HOMO SAPIENS TRANSFERASE DOMAIN ADP-RIBOSYLATION PARP INHIBITOR TRANSF
Ref.: STRUCTURAL BASIS FOR POTENCY AND PROMISCUITY IN POLY(ADP-RIBOSE) POLYMERASE (PARP) AND TANKYRASE IN J. MED. CHEM. V. 60 1262 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
78P A:1101;
B:1101;
Valid;
Valid;
none;
none;
ic50 = 43800 nM
244.292 C13 H16 N4 O C[C@@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LX6 1.25 Å EC: 2.4.2.30 HUMAN PARP10 (ARTD10), CATALYTIC FRAGMENT IN COMPLEX WITH PA INHIBITOR VELIPARIB HOMO SAPIENS TRANSFERASE DOMAIN ADP-RIBOSYLATION PARP INHIBITOR TRANSF
Ref.: STRUCTURAL BASIS FOR POTENCY AND PROMISCUITY IN POLY(ADP-RIBOSE) POLYMERASE (PARP) AND TANKYRASE IN J. MED. CHEM. V. 60 1262 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 5LX6 ic50 = 43800 nM 78P C13 H16 N4 O C[C@@]1(CC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 5LX6 ic50 = 43800 nM 78P C13 H16 N4 O C[C@@]1(CC....
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: 78P; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 78P 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LX6; Ligand: 78P; Similar sites found with APoc: 139
This union binding pocket(no: 1) in the query (biounit: 5lx6.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5YSI NCA None
2 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
3 1MJH ATP None
4 1ODJ GMP None
5 1OJZ NAD 1.04712
6 1N46 PFA 1.04712
7 1GZF NAD 1.57068
8 1GZF ADP 1.57068
9 1GZF NIR 1.57068
10 3QH2 3NM 1.57068
11 3JZB 4HY 2.09424
12 1JJE BYS 2.09424
13 1RJW ETF 2.09424
14 4YJK URA 2.09424
15 1MQ0 BRD 2.14286
16 1N07 ADP 2.45399
17 1N07 FMN 2.45399
18 4TXJ THM 2.6178
19 6GEW SFG 2.6178
20 6GEW SAH 2.6178
21 6F5W KG1 2.6178
22 5CEO 50D 2.6178
23 6MJF SAH 2.6178
24 2XIQ MLC 2.6178
25 3QPB URA 2.6178
26 6BQ6 TER 2.6178
27 5ZJ5 NAI 3.08642
28 1XK9 P34 3.14136
29 4XSH NAI 3.14136
30 3ABI NAD 3.14136
31 5H04 NAI 3.14136
32 4D57 ARG AMP 3.14136
33 1SVM ATP 3.14136
34 1GPM AMP 3.14136
35 2BVN ENX 3.14136
36 3QXV MTX 3.1746
37 1PN4 HDC 3.66492
38 3U2U UDP 3.66492
39 5XET ME8 3.66492
40 5I7A 68Q 3.66492
41 4PAB THG 3.66492
42 3ANP DCC 3.66492
43 6B2M COA 3.66492
44 3ANP DAO 3.66492
45 1DTP APU 3.68421
46 3WV1 WHH 4.09357
47 2FR6 URI 4.10959
48 3KFL ME8 4.18848
49 4YVZ 3AT 4.18848
50 4TQG NDP 4.18848
51 5E7V M7E 4.18848
52 4UUG PXG 4.18848
53 4HK8 XYP XYP XYP XYP XYP XYP 4.2328
54 1PVN MZP 4.71204
55 1ME8 RVP 4.71204
56 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 4.71204
57 1NQ7 ARL 4.71204
58 1N4H REA 4.71204
59 6ESN BWE 4.71204
60 2A5F NAD 5.14286
61 1GNY XYP XYP XYP XYP XYP 5.22876
62 1OG1 TAD 5.2356
63 4ZH7 FUC GAL NAG GAL FUC 5.2356
64 4R3U 3HC 5.2356
65 4R3U 3KK 5.2356
66 1F0X FAD 5.2356
67 2G30 ALA ALA PHE 5.2356
68 5NTW 98N 5.2356
69 5NI5 8YB 5.2356
70 1PJS SAH 5.2356
71 4GK9 MAN BMA MAN MAN MAN 5.2356
72 5YJS SAL 5.2356
73 1SBR VIB 5.2356
74 2A9K NAD 5.34759
75 3JQQ FAD 5.37975
76 2WN6 NDP 5.75916
77 1TOX NAD 5.75916
78 4JEJ 1GP 5.75916
79 2BHW XAT 5.75916
80 3DZT EAH 5.75916
81 1ZK7 FAD 6.28272
82 1Q19 APC 6.28272
83 3FIU AMP 6.28272
84 2Q4H AMP 6.28272
85 3G6K POP 6.28272
86 1N62 FAD 6.59722
87 5XDT MB3 6.80628
88 5G5G FAD 6.80628
89 5EWK P34 6.80628
90 1IYE PGU 6.80628
91 5W5R PYR 6.80628
92 1G51 AMP 6.80628
93 4CE5 PDG 6.80628
94 4QAR ADE 6.80628
95 2O4J VD4 6.80628
96 1KOR ARG 7.32984
97 1KOR ANP 7.32984
98 1KOR SIN 7.32984
99 5JCM ISD 7.32984
100 5JCM FAD 7.32984
101 5JCM NAD 7.32984
102 1DTL BEP 7.45342
103 4H03 NAD 7.8534
104 1OFL NGK GCD 7.8534
105 4Z87 5GP 7.8534
106 4YMU ARG 7.8534
107 6FA4 D1W 8.09249
108 4BV6 FAD 8.37696
109 2VDF OCT 8.37696
110 3HRD FAD 8.37696
111 4B2Z P5S 8.37696
112 5W75 SUC 8.37696
113 4BQH 9VU 8.90052
114 2YPI PGA 8.90052
115 4Z9D NAD 9.14286
116 3Q9O NAD 9.42408
117 4FK7 P34 9.42408
118 4FXQ G9L 9.42408
119 4YC0 5OF 9.42408
120 5KJW 53C 9.42408
121 6H39 FGY 9.42408
122 3VRY B43 9.42408
123 1S4M LUM 9.94764
124 3EUF BAU 9.94764
125 3RMK BML 10.8434
126 3B82 NAD 11.5183
127 5TIV A3P 12.0419
128 5LLT DND 12.2066
129 1KZN CBN 13.089
130 1JE1 GMP 13.6126
131 1L3I SAH 13.6126
132 3ESS 18N 14.1361
133 5WHT SIA GAL GLC 14.4928
134 5WHT SIA GAL 14.4928
135 5F7N NAG GAL FUC FUC A2G 19.1667
136 5F7Y GLC GAL NAG GAL FUC A2G 19.1667
137 4KBA 1QM 19.8953
138 5W4W 9WG 19.8953
139 4M38 SAH 28.5714
Pocket No.: 2; Query (leader) PDB : 5LX6; Ligand: 78P; Similar sites found with APoc: 21
This union binding pocket(no: 2) in the query (biounit: 5lx6.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1AOE GW3 3.66492
2 1AOE NDP 3.66492
3 3IL6 B83 3.66492
4 2TPS TPS 3.66492
5 1QM5 GLC GLC GLC PO4 SGC GLC 4.18848
6 1U72 NDP 4.83871
7 1U72 MTX 4.83871
8 2J9C ATP 5.04202
9 6CGZ HL6 5.2356
10 4XB4 45D 5.26316
11 5GSN FAD 5.75916
12 5GSN NAP 5.75916
13 1YP4 ADP 5.75916
14 4P5E N6P 6.57895
15 4NW6 2NS 6.80628
16 5KJZ PCG 7.33333
17 5LAU AR6 9.94764
18 5EYG NAP 11.5183
19 4UX9 ANP 12.5654
20 5BVA FAD 14.6597
21 5XCZ GLC BGC 14.6597
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