Receptor
PDB id Resolution Class Description Source Keywords
4AVL 1.87 Å EC: 2.-.-.- INFLUENZA STRAIN PH1N1 2009 POLYMERASE SUBUNIT PA ENDONUCLEASE IN COMPLEX WITH DTMP INFLUENZA A VIRUS HYDROLASE ENDONUCLEASE MANGANESE-DEPENDENT
Ref.: STRUCTURAL ANALYSIS OF SPECIFIC METAL CHELATING INH BINDING TO THE ENDONUCLEASE DOMAIN OF INFLUENZA PH1 (2009) POLYMERASE. PLOS PATHOG. V. 8 2831 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:1198;
A:1199;
B:1197;
B:1198;
C:1197;
C:1198;
D:1198;
D:1199;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
TMP A:1200;
B:1199;
C:1199;
D:1200;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
322.208 C10 H15 N2 O8 P CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5D9J 1.85 Å EC: 2.-.-.- 2009 H1N1 PA ENDONUCLEASE MUTANT F105S IN COMPLEX WITH L-742 INFLUENZA A VIRUS INFLUENZA RESISTANCE ENDONUCLEASE INHIBITOR VIRAL PROTEINHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: IDENTIFICATION AND CHARACTERIZATION OF INFLUENZA VA RESISTANT TO A VIRAL ENDONUCLEASE INHIBITOR. PROC.NATL.ACAD.SCI.USA V. 113 3669 2016
Members (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 5D42 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
2 4YYL ic50 = 9.7 uM 4KN C14 H11 F O5 c1cc(ccc1O....
3 5WDN - G1K C17 H17 N3 O6 c1ccc(cc1)....
4 4ZI0 - 4P9 C13 H11 Cl N2 O3 c1cc(ccc1N....
5 4AWK ic50 = 1.1 uM CI1 C23 H24 Cl N O6 S c1ccc(cc1)....
6 5WE9 Ki = 0.06 uM GY7 C24 H22 F2 N4 O4 c1ccc(cc1)....
7 6E0Q ic50 = 8 uM HKD C9 H8 O5 CC1=C(C=C(....
8 5CL0 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
9 6DCY ic50 = 3.5 uM G5V C7 H6 O5 CC1=C(C(=O....
10 5CCY - TMP C10 H15 N2 O8 P CC1=CN(C(=....
11 4AVL - TMP C10 H15 N2 O8 P CC1=CN(C(=....
12 4AVG ic50 = 0.06 uM SL6 C23 H30 Cl N O4 c1cc(ccc1C....
13 6FS6 - E4Z C24 H19 F2 N3 O4 S c1ccc2c(c1....
14 5W44 Ki = 0.36 uM GY6 C24 H22 Cl2 N4 O4 c1ccc(cc1)....
15 5WEF Ki = 0.36 uM GY6 C24 H22 Cl2 N4 O4 c1ccc(cc1)....
16 5I13 - 4P9 C13 H11 Cl N2 O3 c1cc(ccc1N....
17 4E5L - DBH C7 H6 O4 c1cc(c(c(c....
18 5D9J Kd = 22 nM 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
19 6FS7 - E4Z C24 H19 F2 N3 O4 S c1ccc2c(c1....
20 5W3I Ki = 1.6 uM GY5 C20 H24 N4 O6 COCCNC(=O)....
21 4E5F ic50 = 15 uM 0N7 C9 H7 N O3 c1ccc2c(c1....
22 5EGA ic50 = 8.7 uM GK0 C14 H12 N2 O7 c1c(cc(c(c....
23 6DZQ ic50 = 0.043 uM HJP C7 H6 O5 CC1=CC(=O)....
24 4LN7 ic50 = 0.041 uM 1ZQ C17 H11 F2 N O2 c1cc(ccc1c....
25 4E5J Ki = 18.7 uM 581 C13 H11 N3 O5 CC(=O)Nc1c....
26 4E5H ic50 = 0.43 uM 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
27 5WCT - GY4 C17 H16 Cl N3 O5 c1cc(ccc1C....
28 5FDG - 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
29 4ZHZ - 4P8 C14 H10 Cl N O4 c1ccc(c(c1....
30 4AWH - U5P C9 H13 N2 O9 P C1=CN(C(=O....
70% Homology Family (65)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 5D42 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
2 4YYL ic50 = 9.7 uM 4KN C14 H11 F O5 c1cc(ccc1O....
3 5WDN - G1K C17 H17 N3 O6 c1ccc(cc1)....
4 4ZI0 - 4P9 C13 H11 Cl N2 O3 c1cc(ccc1N....
5 4AWK ic50 = 1.1 uM CI1 C23 H24 Cl N O6 S c1ccc(cc1)....
6 5WE9 Ki = 0.06 uM GY7 C24 H22 F2 N4 O4 c1ccc(cc1)....
7 6E0Q ic50 = 8 uM HKD C9 H8 O5 CC1=C(C=C(....
8 5CL0 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
9 6DCY ic50 = 3.5 uM G5V C7 H6 O5 CC1=C(C(=O....
10 5CCY - TMP C10 H15 N2 O8 P CC1=CN(C(=....
11 4AVL - TMP C10 H15 N2 O8 P CC1=CN(C(=....
12 4AVG ic50 = 0.06 uM SL6 C23 H30 Cl N O4 c1cc(ccc1C....
13 6FS6 - E4Z C24 H19 F2 N3 O4 S c1ccc2c(c1....
14 5W44 Ki = 0.36 uM GY6 C24 H22 Cl2 N4 O4 c1ccc(cc1)....
15 5WEF Ki = 0.36 uM GY6 C24 H22 Cl2 N4 O4 c1ccc(cc1)....
16 5I13 - 4P9 C13 H11 Cl N2 O3 c1cc(ccc1N....
17 4E5L - DBH C7 H6 O4 c1cc(c(c(c....
18 5D9J Kd = 22 nM 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
19 6FS7 - E4Z C24 H19 F2 N3 O4 S c1ccc2c(c1....
20 5W3I Ki = 1.6 uM GY5 C20 H24 N4 O6 COCCNC(=O)....
21 4E5F ic50 = 15 uM 0N7 C9 H7 N O3 c1ccc2c(c1....
22 5EGA ic50 = 8.7 uM GK0 C14 H12 N2 O7 c1c(cc(c(c....
23 6DZQ ic50 = 0.043 uM HJP C7 H6 O5 CC1=CC(=O)....
24 4LN7 ic50 = 0.041 uM 1ZQ C17 H11 F2 N O2 c1cc(ccc1c....
25 4E5J Ki = 18.7 uM 581 C13 H11 N3 O5 CC(=O)Nc1c....
26 4E5H ic50 = 0.43 uM 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
27 5WCT - GY4 C17 H16 Cl N3 O5 c1cc(ccc1C....
28 5FDG - 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
29 4ZHZ - 4P8 C14 H10 Cl N O4 c1ccc(c(c1....
30 4AWH - U5P C9 H13 N2 O9 P C1=CN(C(=O....
31 5WA7 Ki = 0.4 uM KU4 C26 H27 Cl N4 O5 c1ccc(cc1)....
32 5WG9 Ki = 0.4 uM KU4 C26 H27 Cl N4 O5 c1ccc(cc1)....
33 5VRJ - R07 C24 H20 F3 N3 O3 S C[C@H](C(F....
34 5VQN - R07 C24 H20 F3 N3 O3 S C[C@H](C(F....
35 5W92 Ki = 0.02 uM KU0 C23 H21 Cl2 N5 O6 S c1ccc(cc1)....
36 5WEI Ki = 0.36 uM GY6 C24 H22 Cl2 N4 O4 c1ccc(cc1)....
37 5VPX Kd = 4.6 uM R07 C24 H20 F3 N3 O3 S C[C@H](C(F....
38 5WDC Ki = 0.4 uM G2K C25 H25 Cl N4 O5 c1ccc(cc1)....
39 5WEB Ki = 0.01 uM KU5 C25 H25 Cl N4 O6 S2 c1ccc(cc1)....
40 5WB3 Ki = 0.06 uM GYA C28 H29 Cl N4 O6 S COc1cc2c(c....
41 5VPT Kd = 9.5 nM R07 C24 H20 F3 N3 O3 S C[C@H](C(F....
42 5DEB - U5P C9 H13 N2 O9 P C1=CN(C(=O....
43 5W9G Ki = 0.15 uM KU2 C25 H25 Cl N4 O5 S c1ccc(cc1)....
44 5WAP Ki = 0.3 uM KU9 C26 H25 Cl N4 O4 S c1ccc2c(c1....
45 5WDW Ki = 0.29 uM 8KU C26 H25 Cl N4 O5 S c1ccc2c(c1....
46 5D8U Kd = 949 nM 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
47 5W73 Ki = 0.5 uM GY9 C25 H25 Cl N4 O6 c1ccc(cc1)....
48 5WFW Ki = 0.06 uM GYA C28 H29 Cl N4 O6 S COc1cc2c(c....
49 5WFM Ki = 0.01 uM KU5 C25 H25 Cl N4 O6 S2 c1ccc(cc1)....
50 5WF3 Ki = 0.15 uM KU2 C25 H25 Cl N4 O5 S c1ccc(cc1)....
51 5WFZ Ki = 0.02 uM KU0 C23 H21 Cl2 N5 O6 S c1ccc(cc1)....
52 5W7U Ki = 0.009 uM GY8 C24 H21 Cl2 N5 O4 c1ccc2c(c1....
53 4M5R ic50 = 1000 uM MSR C9 H8 N2 O c1cc(ccc1n....
54 4M4Q ic50 = 0.011 uM 21A C18 H12 F N5 O2 c1cc(ccc1c....
55 4MK1 ic50 = 16 uM 27Y C5 H4 Br N O2 C1=C(C(=O)....
56 4M5O ic50 = 0.38 uM X48 C11 H9 N O2 c1ccc(cc1)....
57 4MK5 ic50 = 0.45 uM 28A C12 H11 N O3 COc1cccc(c....
58 4M5U ic50 = 0.023 uM 20F C18 H12 F N5 O2 c1cc(ccc1c....
59 4W9S ic50 = 0.15 uM 3K1 C11 H8 N6 O2 c1cc(ccc1c....
60 4MK2 ic50 = 0.73 uM 28B C12 H8 N2 O2 c1cc(cc(c1....
61 4AWF ic50 = 2.7 uM XI7 C10 H8 O4 c1ccc(cc1)....
62 4KIL ic50 = 0.5 uM 1R5 C15 H10 F N O2 c1cc(ccc1c....
63 3HW4 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
64 3HW3 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
65 3HW5 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
50% Homology Family (67)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 5D42 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
2 4YYL ic50 = 9.7 uM 4KN C14 H11 F O5 c1cc(ccc1O....
3 5WDN - G1K C17 H17 N3 O6 c1ccc(cc1)....
4 4ZI0 - 4P9 C13 H11 Cl N2 O3 c1cc(ccc1N....
5 4AWK ic50 = 1.1 uM CI1 C23 H24 Cl N O6 S c1ccc(cc1)....
6 5WE9 Ki = 0.06 uM GY7 C24 H22 F2 N4 O4 c1ccc(cc1)....
7 6E0Q ic50 = 8 uM HKD C9 H8 O5 CC1=C(C=C(....
8 5CL0 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
9 6DCY ic50 = 3.5 uM G5V C7 H6 O5 CC1=C(C(=O....
10 5CCY - TMP C10 H15 N2 O8 P CC1=CN(C(=....
11 4AVL - TMP C10 H15 N2 O8 P CC1=CN(C(=....
12 4AVG ic50 = 0.06 uM SL6 C23 H30 Cl N O4 c1cc(ccc1C....
13 6FS6 - E4Z C24 H19 F2 N3 O4 S c1ccc2c(c1....
14 5W44 Ki = 0.36 uM GY6 C24 H22 Cl2 N4 O4 c1ccc(cc1)....
15 5WEF Ki = 0.36 uM GY6 C24 H22 Cl2 N4 O4 c1ccc(cc1)....
16 5I13 - 4P9 C13 H11 Cl N2 O3 c1cc(ccc1N....
17 4E5L - DBH C7 H6 O4 c1cc(c(c(c....
18 5D9J Kd = 22 nM 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
19 6FS7 - E4Z C24 H19 F2 N3 O4 S c1ccc2c(c1....
20 5W3I Ki = 1.6 uM GY5 C20 H24 N4 O6 COCCNC(=O)....
21 4E5F ic50 = 15 uM 0N7 C9 H7 N O3 c1ccc2c(c1....
22 5EGA ic50 = 8.7 uM GK0 C14 H12 N2 O7 c1c(cc(c(c....
23 6DZQ ic50 = 0.043 uM HJP C7 H6 O5 CC1=CC(=O)....
24 4LN7 ic50 = 0.041 uM 1ZQ C17 H11 F2 N O2 c1cc(ccc1c....
25 4E5J Ki = 18.7 uM 581 C13 H11 N3 O5 CC(=O)Nc1c....
26 4E5H ic50 = 0.43 uM 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
27 5WCT - GY4 C17 H16 Cl N3 O5 c1cc(ccc1C....
28 5FDG - 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
29 4ZHZ - 4P8 C14 H10 Cl N O4 c1ccc(c(c1....
30 4AWH - U5P C9 H13 N2 O9 P C1=CN(C(=O....
31 5WA7 Ki = 0.4 uM KU4 C26 H27 Cl N4 O5 c1ccc(cc1)....
32 5WG9 Ki = 0.4 uM KU4 C26 H27 Cl N4 O5 c1ccc(cc1)....
33 5VRJ - R07 C24 H20 F3 N3 O3 S C[C@H](C(F....
34 5VQN - R07 C24 H20 F3 N3 O3 S C[C@H](C(F....
35 5W92 Ki = 0.02 uM KU0 C23 H21 Cl2 N5 O6 S c1ccc(cc1)....
36 5WEI Ki = 0.36 uM GY6 C24 H22 Cl2 N4 O4 c1ccc(cc1)....
37 5VPX Kd = 4.6 uM R07 C24 H20 F3 N3 O3 S C[C@H](C(F....
38 5WDC Ki = 0.4 uM G2K C25 H25 Cl N4 O5 c1ccc(cc1)....
39 5WEB Ki = 0.01 uM KU5 C25 H25 Cl N4 O6 S2 c1ccc(cc1)....
40 5WB3 Ki = 0.06 uM GYA C28 H29 Cl N4 O6 S COc1cc2c(c....
41 5VPT Kd = 9.5 nM R07 C24 H20 F3 N3 O3 S C[C@H](C(F....
42 5DEB - U5P C9 H13 N2 O9 P C1=CN(C(=O....
43 5W9G Ki = 0.15 uM KU2 C25 H25 Cl N4 O5 S c1ccc(cc1)....
44 5WAP Ki = 0.3 uM KU9 C26 H25 Cl N4 O4 S c1ccc2c(c1....
45 5WDW Ki = 0.29 uM 8KU C26 H25 Cl N4 O5 S c1ccc2c(c1....
46 5D8U Kd = 949 nM 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
47 5W73 Ki = 0.5 uM GY9 C25 H25 Cl N4 O6 c1ccc(cc1)....
48 5WFW Ki = 0.06 uM GYA C28 H29 Cl N4 O6 S COc1cc2c(c....
49 5WFM Ki = 0.01 uM KU5 C25 H25 Cl N4 O6 S2 c1ccc(cc1)....
50 5WF3 Ki = 0.15 uM KU2 C25 H25 Cl N4 O5 S c1ccc(cc1)....
51 5WFZ Ki = 0.02 uM KU0 C23 H21 Cl2 N5 O6 S c1ccc(cc1)....
52 5W7U Ki = 0.009 uM GY8 C24 H21 Cl2 N5 O4 c1ccc2c(c1....
53 4M5R ic50 = 1000 uM MSR C9 H8 N2 O c1cc(ccc1n....
54 4M4Q ic50 = 0.011 uM 21A C18 H12 F N5 O2 c1cc(ccc1c....
55 4MK1 ic50 = 16 uM 27Y C5 H4 Br N O2 C1=C(C(=O)....
56 4M5O ic50 = 0.38 uM X48 C11 H9 N O2 c1ccc(cc1)....
57 4MK5 ic50 = 0.45 uM 28A C12 H11 N O3 COc1cccc(c....
58 4M5U ic50 = 0.023 uM 20F C18 H12 F N5 O2 c1cc(ccc1c....
59 4W9S ic50 = 0.15 uM 3K1 C11 H8 N6 O2 c1cc(ccc1c....
60 4MK2 ic50 = 0.73 uM 28B C12 H8 N2 O2 c1cc(cc(c1....
61 6FS9 - E4Z C24 H19 F2 N3 O4 S c1ccc2c(c1....
62 6FS8 - E4Z C24 H19 F2 N3 O4 S c1ccc2c(c1....
63 4AWF ic50 = 2.7 uM XI7 C10 H8 O4 c1ccc(cc1)....
64 4KIL ic50 = 0.5 uM 1R5 C15 H10 F N O2 c1cc(ccc1c....
65 3HW4 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
66 3HW3 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
67 3HW5 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TMP; Similar ligands found: 90
No: Ligand ECFP6 Tc MDL keys Tc
1 TMP 1 1
2 TYD 0.80597 0.985714
3 TTP 0.760563 0.985714
4 UFP 0.716418 0.917808
5 TBD 0.708333 0.945205
6 BRU 0.705882 0.917808
7 5HU 0.705882 0.957747
8 5IU 0.695652 0.917808
9 THM 0.693548 0.859155
10 LLT 0.693548 0.859155
11 FDM 0.671429 0.931507
12 NYM 0.671429 0.971831
13 THP 0.661972 0.985507
14 TLO 0.654321 0.931507
15 0DN 0.646154 0.84507
16 ATM 0.64 0.906667
17 BVP 0.64 0.957747
18 DAU 0.635294 0.918919
19 DT DT DT 0.634146 0.930556
20 18T 0.623529 0.918919
21 TDX 0.623529 0.931507
22 TRH 0.623529 0.918919
23 3R2 0.623529 0.906667
24 1JB 0.623529 0.918919
25 3YN 0.609195 0.918919
26 T3F 0.609195 0.894737
27 T3Q 0.609195 0.894737
28 DWN 0.609195 0.894737
29 0N2 0.602273 0.883117
30 T46 0.602273 0.918919
31 T3P 0.6 0.957143
32 DT DT DT DT DT 0.597701 0.958333
33 MMF 0.595506 0.894737
34 0FX 0.595506 0.894737
35 AKM 0.593407 0.873418
36 DT DT PST 0.58427 0.881579
37 DU 0.583333 0.956522
38 UMP 0.583333 0.956522
39 QDM 0.582418 0.883117
40 1YF 0.576087 0.906667
41 JHZ 0.576087 0.871795
42 FNF 0.576087 0.906667
43 TXS 0.575342 0.8
44 4TG 0.569892 0.906667
45 T3S 0.56 0.8
46 2DT 0.555556 0.971429
47 ATY 0.548781 0.931507
48 DDN 0.547945 0.956522
49 AZD 0.535714 0.894737
50 FUH 0.53 0.894737
51 QUH 0.53 0.894737
52 T5A 0.524272 0.829268
53 DT ME6 DT 0.509804 0.881579
54 DC 0.506494 0.890411
55 DCM 0.506494 0.890411
56 AZZ 0.5 0.789474
57 4TA 0.495327 0.817073
58 ABT 0.483516 0.871795
59 QBT 0.480519 0.915493
60 WMJ 0.477778 0.75
61 ADS THS THS THS 0.477477 0.767442
62 7SG 0.474138 0.851852
63 TQP 0.474138 0.851852
64 T4K 0.470085 0.841463
65 T5K 0.470085 0.841463
66 DUD 0.469136 0.942857
67 UMC 0.467532 0.901408
68 D3T 0.464286 0.957747
69 TPE 0.463158 0.881579
70 D4M 0.461538 0.927536
71 ID2 0.452055 0.786667
72 UC5 0.451219 0.929577
73 DUT 0.447059 0.942857
74 DUP 0.44186 0.916667
75 DUN 0.440476 0.916667
76 DT MA7 DT 0.42623 0.807229
77 8OG 0.425287 0.82716
78 BVD 0.423077 0.821918
79 74W 0.42 0.72093
80 74X 0.42 0.72093
81 5FU 0.4125 0.84
82 D4D 0.411765 0.914286
83 PAX 0.408333 0.839506
84 YYY 0.406977 0.878378
85 DA DT DA DA 0.404959 0.82716
86 BTD 0.404762 0.759494
87 DPB 0.404494 0.890411
88 5BU 0.402439 0.84
89 DUS 0.4 0.820513
90 3DT 0.4 0.821918
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5D9J; Ligand: 0N8; 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: 5d9j.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
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