-->
Receptor
PDB id Resolution Class Description Source Keywords
4M4Q 2.5 Å EC: 7.-.-.- 6-(4-FLUOROPHENYL)-3-HYDROXY-5-[4-(1H-1,2,3,4-TETRAZOL-5-YL) 1,2-DIHYDROPYRIDIN-2-ONE BOUND TO INFLUENZA 2009 H1N1 ENDON INFLUENZA A VIRUS (A/LIMA/WRAIR1695P/2009(H1N1)) CAP-SNATCHING RNA BINDING PROTEIN-INHIBITOR COMPLEX
Ref.: CRYSTALLOGRAPHIC FRAGMENT SCREENING AND STRUCTURE-B OPTIMIZATION YIELDS A NEW CLASS OF INFLUENZA ENDONU INHIBITORS. ACS CHEM.BIOL. V. 8 2501 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:305;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
MN A:302;
A:301;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
21A A:304;
Valid;
none;
ic50 = 0.011 uM
349.319 C18 H12 F N5 O2 c1cc(...
SO4 A:303;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4M4Q 2.5 Å EC: 7.-.-.- 6-(4-FLUOROPHENYL)-3-HYDROXY-5-[4-(1H-1,2,3,4-TETRAZOL-5-YL) 1,2-DIHYDROPYRIDIN-2-ONE BOUND TO INFLUENZA 2009 H1N1 ENDON INFLUENZA A VIRUS (A/LIMA/WRAIR1695P/2009(H1N1)) CAP-SNATCHING RNA BINDING PROTEIN-INHIBITOR COMPLEX
Ref.: CRYSTALLOGRAPHIC FRAGMENT SCREENING AND STRUCTURE-B OPTIMIZATION YIELDS A NEW CLASS OF INFLUENZA ENDONU INHIBITORS. ACS CHEM.BIOL. V. 8 2501 2013
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 4M5R ic50 = 1000 uM MSR C9 H8 N2 O c1cc(ccc1n....
2 4M4Q ic50 = 0.011 uM 21A C18 H12 F N5 O2 c1cc(ccc1c....
3 4MK1 ic50 = 16 uM 27Y C5 H4 Br N O2 C1=C(C(=O)....
4 4M5O ic50 = 0.38 uM X48 C11 H9 N O2 c1ccc(cc1)....
5 4MK5 ic50 = 0.45 uM 28A C12 H11 N O3 COc1cccc(c....
6 4M5U ic50 = 0.023 uM 20F C18 H12 F N5 O2 c1cc(ccc1c....
7 4W9S ic50 = 0.15 uM 3K1 C11 H8 N6 O2 c1cc(ccc1c....
8 4MK2 ic50 = 0.73 uM 28B C12 H8 N2 O2 c1cc(cc(c1....
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: 21A; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 21A 1 1
2 1ZQ 0.678571 0.673077
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4M4Q; Ligand: 21A; Similar sites found with APoc: 132
This union binding pocket(no: 1) in the query (biounit: 4m4q.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 5NNT DPV None
3 5TVI O8N None
4 4WG0 CHD None
5 1UO4 PIH None
6 3KO0 TFP None
7 2OZ5 7XY 0.829876
8 5V3Y 5V8 1.24481
9 3E70 GDP 1.65975
10 1I0B PEL 2.07469
11 6CB2 OLC 2.07469
12 3HCN CHD 2.07469
13 4UCC ZKW 2.14592
14 2XYA 7L4 2.1978
15 3O01 DXC 2.48963
16 2HHP FLC 2.48963
17 1M2Z BOG 2.48963
18 6BR8 6OU 2.48963
19 5OSW DIU 2.48963
20 6BR8 PGV 2.48963
21 1J78 OLA 2.48963
22 3TL1 JRO 2.51572
23 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 2.6087
24 6A0S NDP 2.90456
25 4Q0A 4OA 2.90456
26 3AQT RCO 2.90456
27 2WH8 II2 2.90456
28 3H4L ANP 2.90456
29 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 2.92887
30 5VRH OLC 3.25671
31 5LX9 OLB 3.3195
32 3ZOK GLY 3.3195
33 5NTP 98E 3.36134
34 4WGF HX2 3.41463
35 5UGW GSH 3.42857
36 4QO5 NAG 3.45489
37 5EY0 GTP 3.64964
38 5NM7 GLY 3.73444
39 4ETZ C2E 3.73444
40 5FPN KYD 3.73444
41 6MVU K4V 3.73444
42 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 3.73444
43 3SQP 3J8 3.73444
44 2VCN ISZ 3.73444
45 3X01 AMP 3.73444
46 2X1L MET 3.73444
47 3F8C HT1 3.96825
48 5URY PAM 4.10959
49 4OJP MAL 4.14938
50 1R6N 434 4.2654
51 3B6C SDN 4.2735
52 4NTO 1PW 4.34783
53 2GBB CIT 4.48718
54 5AZC PGT 4.56432
55 1GEG GLC 4.56432
56 5V03 658 4.69799
57 3EYK EYK 4.97925
58 5AAV GW5 4.97925
59 4TV1 36M 4.97925
60 2QE4 JJ3 4.97925
61 3ZQE DXC 5.2459
62 2BOI MFU 5.30973
63 5OCA 9QZ 5.39419
64 5OLK DTP 5.39419
65 1YBU APC 5.80913
66 1WTC ACP 5.88235
67 2JDU MFU 6.08696
68 3SE5 ANP 6.09756
69 2D5X L35 6.16438
70 3TDC 0EU 6.22407
71 5H4S RAM 6.22407
72 4G86 BNT 6.22407
73 4NB5 2JT 6.43275
74 3KP6 SAL 6.62252
75 1ZED PNP 6.639
76 1D8C SOR 6.639
77 1RL4 BL5 6.91489
78 2VWA PTY 6.93069
79 3B9Z CO2 7.05394
80 5IJJ I6P 7.29167
81 1UPR 4IP 7.31707
82 1HFU NAG NDG 7.46888
83 3PMD 11A 7.84314
84 6CGN DA 7.88382
85 1DTL BEP 8.07453
86 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 8.29876
87 2BHW NEX 8.29876
88 3N7S 3N7 8.33333
89 4V2O CLQ 8.53659
90 4V3I ASP LEU THR ARG PRO 8.56031
91 5W7B MYR 8.71369
92 3KCC CMP 8.71369
93 5CHR 4NC 8.75912
94 5V4R MGT 9.12863
95 4RW3 PLM 9.27152
96 5C1M OLC 9.54357
97 5HCN DAO 9.54357
98 5C1M CLR 9.54357
99 2GWH PCI 9.73154
100 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 9.80392
101 5N26 CPT 9.89011
102 6BMS POV 9.95851
103 6CS8 F9Y 10.231
104 2O1V ADP 10.3734
105 5LWY OLB 10.3734
106 4RJD TFP 10.6061
107 1N8V BDD 10.7143
108 2GN2 C5P 11.1111
109 4GYS MLI 11.2033
110 5IM3 DTP 11.2033
111 4TVD BGC 11.2033
112 5M37 9SZ 11.6183
113 3KPE TM3 11.7647
114 2WOR 2AN 12
115 1ZPD CIT 12.4481
116 5M36 9SZ 13.1004
117 2Y69 CHD 13.4021
118 5Y02 HBX 14.0187
119 5C9J DAO 14.1414
120 6BVK EAV 14.3713
121 6BVM EBV 14.3713
122 4IA6 EIC 14.9378
123 5Z84 CHD 16.0714
124 5W97 CHD 16.0714
125 5ZCO CHD 16.0714
126 6GMN F4E 16.4948
127 2WG9 OCA 16.9231
128 4LSJ LSJ 23.0769
129 1HBK MYR 23.5955
130 4ZGM 32M 24.5902
131 1UO5 PIH 26.4706
132 6C0B PAM 34.8548
Pocket No.: 2; Query (leader) PDB : 4M4Q; Ligand: 21A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4m4q.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4M4Q; Ligand: 21A; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 4m4q.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 4A7W GTP 7.88382
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