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 250 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 (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 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 4ZI0 - 4P9 C13 H11 Cl N2 O3 c1cc(ccc1N....
4 4AWK ic50 = 1.1 uM CI1 C23 H24 Cl N O6 S c1ccc(cc1)....
5 5CL0 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
6 5CCY - TMP C10 H15 N2 O8 P CC1=CN(C(=....
7 5I13 - 4P9 C13 H11 Cl N2 O3 c1cc(ccc1N....
8 4E5L - DBH C7 H6 O4 c1cc(c(c(c....
9 5D9J Kd = 22 nM 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
10 4E5F ic50 = 15 uM 0N7 C9 H7 N O3 c1ccc2c(c1....
11 5EGA ic50 = 8.7 uM GK0 C14 H12 N2 O7 c1c(cc(c(c....
12 4E5J Ki = 18.7 uM 581 C13 H11 N3 O5 CC(=O)Nc1c....
13 4E5H ic50 = 0.43 uM 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
14 5FDG - 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
15 4ZHZ - 4P8 C14 H10 Cl N O4 c1ccc(c(c1....
16 5DEB - U5P C9 H13 N2 O9 P C1=CN(C(=O....
17 5D8U Kd = 949 nM 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
18 4M5R ic50 = 1000 uM MSR C9 H8 N2 O c1cc(ccc1n....
19 4M4Q ic50 = 0.011 uM 21A C18 H12 F N5 O2 c1cc(ccc1c....
20 4MK1 ic50 = 16 uM 27Y C5 H4 Br N O2 C1=C(C(=O)....
21 4M5O ic50 = 0.38 uM X48 C11 H9 N O2 c1ccc(cc1)....
22 4MK5 ic50 = 0.45 uM 28A C12 H11 N O3 COc1cccc(c....
23 4M5U ic50 = 0.023 uM 20F C18 H12 F N5 O2 c1cc(ccc1c....
24 4W9S ic50 = 0.15 uM 3K1 C11 H8 N6 O2 c1cc(ccc1c....
25 4MK2 ic50 = 0.73 uM 28B C12 H8 N2 O2 c1cc(cc(c1....
26 4AWF ic50 = 2.7 uM XI7 C10 H8 O4 c1ccc(cc1)....
27 4KIL ic50 = 0.5 uM 1R5 C15 H10 F N O2 c1cc(ccc1c....
28 4AVL - TMP C10 H15 N2 O8 P CC1=CN(C(=....
29 4AVG ic50 = 0.06 uM SL6 C23 H30 Cl N O4 c1cc(ccc1C....
30 4LN7 ic50 = 0.041 uM 1ZQ C17 H11 F2 N O2 c1cc(ccc1c....
31 4AWH - U5P C9 H13 N2 O9 P C1=CN(C(=O....
32 3HW4 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
33 3HW3 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
34 3HW5 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
50% Homology Family (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 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 4ZI0 - 4P9 C13 H11 Cl N2 O3 c1cc(ccc1N....
4 4AWK ic50 = 1.1 uM CI1 C23 H24 Cl N O6 S c1ccc(cc1)....
5 5CL0 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
6 5CCY - TMP C10 H15 N2 O8 P CC1=CN(C(=....
7 5I13 - 4P9 C13 H11 Cl N2 O3 c1cc(ccc1N....
8 4E5L - DBH C7 H6 O4 c1cc(c(c(c....
9 5D9J Kd = 22 nM 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
10 4E5F ic50 = 15 uM 0N7 C9 H7 N O3 c1ccc2c(c1....
11 5EGA ic50 = 8.7 uM GK0 C14 H12 N2 O7 c1c(cc(c(c....
12 4E5J Ki = 18.7 uM 581 C13 H11 N3 O5 CC(=O)Nc1c....
13 4E5H ic50 = 0.43 uM 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
14 5FDG - 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
15 4ZHZ - 4P8 C14 H10 Cl N O4 c1ccc(c(c1....
16 5DEB - U5P C9 H13 N2 O9 P C1=CN(C(=O....
17 5D8U Kd = 949 nM 0N8 C23 H24 Cl N O4 c1ccc(cc1)....
18 4M5R ic50 = 1000 uM MSR C9 H8 N2 O c1cc(ccc1n....
19 4M4Q ic50 = 0.011 uM 21A C18 H12 F N5 O2 c1cc(ccc1c....
20 4MK1 ic50 = 16 uM 27Y C5 H4 Br N O2 C1=C(C(=O)....
21 4M5O ic50 = 0.38 uM X48 C11 H9 N O2 c1ccc(cc1)....
22 4MK5 ic50 = 0.45 uM 28A C12 H11 N O3 COc1cccc(c....
23 4M5U ic50 = 0.023 uM 20F C18 H12 F N5 O2 c1cc(ccc1c....
24 4W9S ic50 = 0.15 uM 3K1 C11 H8 N6 O2 c1cc(ccc1c....
25 4MK2 ic50 = 0.73 uM 28B C12 H8 N2 O2 c1cc(cc(c1....
26 4AWF ic50 = 2.7 uM XI7 C10 H8 O4 c1ccc(cc1)....
27 4KIL ic50 = 0.5 uM 1R5 C15 H10 F N O2 c1cc(ccc1c....
28 4AVL - TMP C10 H15 N2 O8 P CC1=CN(C(=....
29 4AVG ic50 = 0.06 uM SL6 C23 H30 Cl N O4 c1cc(ccc1C....
30 4LN7 ic50 = 0.041 uM 1ZQ C17 H11 F2 N O2 c1cc(ccc1c....
31 4AWH - U5P C9 H13 N2 O9 P C1=CN(C(=O....
32 3HW4 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
33 3HW3 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
34 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: 150
This union binding pocket(no: 1) in the query (biounit: 4m4q.bio2) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3BY8 MLT 0.00614 0.43592 None
2 1JYQ MAZ PTR PTM ASN 0.004285 0.40601 None
3 2HV8 GTP 0.0007989 0.40133 None
4 3WSJ MK1 0.005632 0.40026 None
5 1P72 ADP 0.0003947 0.42052 1.24481
6 2F2U M77 0.004064 0.41622 1.24481
7 2PR5 FMN 0.001107 0.41539 1.51515
8 2F01 BTQ 0.00911 0.40383 1.5748
9 2F01 BTN 0.009942 0.40247 1.5748
10 4IAE 1DX 0.004043 0.4089 1.5873
11 2QLX RM4 0.00534 0.43879 1.85185
12 2B4Q NAP 0.0003036 0.42262 2.07469
13 1WDA BAG 0.004624 0.41875 2.07469
14 1ZK4 AC0 0.005912 0.41708 2.07469
15 1ZK4 NAP 0.005912 0.41708 2.07469
16 2BNF UTP 0.00185 0.40777 2.07469
17 2Q37 3AL 0.01741 0.40391 2.20994
18 2JGS BTN 0.003864 0.42995 2.30769
19 1FW1 GSH 0.004463 0.40582 2.31481
20 1V6A TRE 0.008328 0.41809 2.48963
21 1J78 OLA 0.02323 0.41728 2.48963
22 1ME8 RVP 0.006846 0.41474 2.48963
23 3TL1 JRO 0.003894 0.45064 2.51572
24 3A2Y TS5 0.002945 0.40443 2.53807
25 1N9L FMN 0.0002953 0.43533 2.75229
26 2F3R G5P 0.002164 0.41447 2.89855
27 1M5B BN1 0.0007677 0.43687 2.90456
28 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.0004053 0.43055 2.90456
29 1RZM E4P 0.008759 0.4286 2.90456
30 2R0N TGC 0.0133 0.41868 2.90456
31 4KCF AKM 0.002106 0.41663 2.90456
32 1UDB NAD 0.002276 0.41632 2.90456
33 1UDB UFG 0.002276 0.41632 2.90456
34 1RZM PEP 0.007458 0.41501 2.90456
35 4E28 0MZ 0.01124 0.41233 2.90456
36 3WBF NAP 0.0009885 0.40494 2.90456
37 1ZFJ IMP 0.003812 0.40244 2.90456
38 4I4Z 2NE 0.000144 0.4014 2.90456
39 1CSI CMX 0.003415 0.40006 2.90456
40 1CSI OAA 0.003415 0.40006 2.90456
41 1HFS L04 0.001816 0.40078 3.125
42 2C5S AMP 0.0005365 0.45737 3.3195
43 5A2J ALA PRO ASP THR ARG PRO 0.01153 0.43267 3.3195
44 1U7Z PMT 0.0002275 0.43108 3.3195
45 3ICC NAP 0.0006149 0.41582 3.3195
46 2Q2V NAD 0.0007827 0.41383 3.3195
47 1DLJ UGA 0.00401 0.407 3.3195
48 1RYI GOA 0.002893 0.40647 3.3195
49 1RYI FAD 0.003026 0.40582 3.3195
50 1ZK7 FAD 0.003534 0.40541 3.3195
51 1B8U OAA 0.00142 0.40419 3.3195
52 4AF0 IMP 0.004609 0.40324 3.3195
53 2NLI LAC 0.005191 0.40314 3.3195
54 2NLI FMN 0.005191 0.40314 3.3195
55 3RO7 TDR 0.02477 0.40012 3.3195
56 3SHR CMP 0.0004231 0.45554 3.34448
57 3P3N AKG 0.002665 0.44622 3.73444
58 1Z44 NPO 0.01775 0.4424 3.73444
59 4COQ SAN 0.003444 0.44114 3.73444
60 4QVH COA 0.0003456 0.41684 3.73444
61 2C31 TZD 0.00567 0.41491 3.73444
62 2C31 ADP 0.00546 0.41491 3.73444
63 1R6D DAU 0.003001 0.41299 3.73444
64 2YPO PHE 0.0007689 0.40986 3.73444
65 2WA4 069 0.004716 0.40914 3.73444
66 2X1L MET 0.02802 0.40418 3.73444
67 2DTX BMA 0.0029 0.40241 3.73444
68 1G8S MET 0.01797 0.40831 3.91304
69 4FWE FAD 0.0006382 0.42856 4.14938
70 4N02 FNR 0.00235 0.41667 4.14938
71 4NE2 ADP 0.001757 0.40254 4.14938
72 3O9P MHI 0.01042 0.40174 4.14938
73 4G1V FAD 0.001066 0.40082 4.14938
74 2BJK NAD 0.00157 0.42315 4.56432
75 1GEG GLC 0.03954 0.42082 4.56432
76 3HAZ FAD 0.001272 0.40435 4.56432
77 3CIP ATP 0.003038 0.40479 4.6875
78 4F8L GAL 0.01223 0.45153 4.82759
79 3F3E LEU 0.002634 0.40161 4.97925
80 1YOA FMN 0.0487 0.41748 5.03145
81 3S9K CIT 0.02375 0.43012 5.08475
82 1VDC FAD 0.0004753 0.43694 5.39419
83 4OYA 1VE 0.00681 0.42269 5.39419
84 4CS4 AXZ 0.003495 0.40371 5.39419
85 3F81 STT 0.001236 0.48595 5.46448
86 3A1I UNU 0.005639 0.41052 5.75816
87 3EAU NDP 0.0007116 0.45079 5.80913
88 3EAU PDN 0.0007116 0.45079 5.80913
89 2XK9 XK9 0.0004387 0.42328 5.80913
90 3PVT 3HC 0.001122 0.41377 5.80913
91 3TDC 0EU 0.004779 0.47669 6.22407
92 1SB8 NAD 0.00395 0.40553 6.22407
93 4GQB 0XU 0.005179 0.40478 6.22407
94 4QED NAP 0.001298 0.40267 6.22407
95 2VJJ RAM GLC GAL NAG NAG GLC 0.005363 0.40225 6.22407
96 1SB8 UD2 0.006548 0.40125 6.22407
97 2D37 NAD 0.001153 0.40133 6.25
98 2D37 FMN 0.001118 0.40018 6.25
99 3ZPG 5GP 0.002437 0.47088 6.639
100 1D8C SOR 0.01022 0.41367 6.639
101 2C7G FAD 0.003417 0.41339 6.639
102 2C7G ODP 0.003319 0.41306 6.639
103 1Q3Q ANP 0.004638 0.40949 6.639
104 4HA6 FAD 0.003186 0.40506 6.639
105 1RL4 BL5 0.017 0.41977 6.91489
106 2VWA PTY 0.02197 0.41697 6.93069
107 3WE0 FAD 0.0002273 0.44364 7.05394
108 3B9Z CO2 0.04675 0.40724 7.05394
109 1M7Y PPG 0.001522 0.40048 7.05394
110 2XVE FAD 0.001306 0.43184 7.46888
111 1O9U ADZ 0.03758 0.40975 7.46888
112 1R37 NAD 0.001164 0.40958 7.4928
113 1V7R CIT 0.04683 0.41118 7.52688
114 3MAG 3MA 0.0007534 0.50748 7.88382
115 1VQ2 DDN 0.00004744 0.41802 7.88382
116 1T26 NAI 0.00896 0.41638 7.88382
117 1T26 GBD 0.00896 0.41638 7.88382
118 1Y42 TYR 0.007605 0.41465 8.29876
119 3T31 DCQ 0.001772 0.42414 8.71369
120 3T31 FAD 0.001596 0.42414 8.71369
121 2ZO9 MLI 0.004205 0.41332 9.12863
122 4RW3 TDA 0.03879 0.43775 9.27152
123 2E1A MSE 0.008365 0.40811 9.33333
124 2Z9V PXM 0.007535 0.41482 9.54357
125 3D3W NAP 0.001477 0.40496 9.54357
126 3SFI 3SF 0.001541 0.41259 9.74576
127 2G86 UMP 0.002624 0.41248 9.95851
128 1H82 FAD 0.001928 0.42285 10.3734
129 1SJW NGV 0.004047 0.40336 10.4167
130 4DEM YS4 0.002914 0.42948 10.7884
131 4G87 UD1 0.003157 0.40752 10.7884
132 2V5E SCR 0.007324 0.45467 11
133 1FL2 FAD 0.003048 0.40273 11.2033
134 1QF5 RPL 0.001255 0.42255 12.0332
135 1QF5 GDP 0.001255 0.42255 12.0332
136 4AT0 FAD 0.003601 0.40691 12.0332
137 2IYG FMN 0.005779 0.40571 12.0968
138 1YRX FMN 0.0006655 0.43213 12.3967
139 4C12 ADP 0.001068 0.42853 12.8631
140 1C1L GAL BGC 0.00379 0.44584 13.1387
141 4FR3 LYS ARG ARG LYS SEP VAL 0.01059 0.40389 13.2479
142 3OIG NAD 0.007726 0.4031 13.278
143 3OND ADN 0.002725 0.41105 13.6929
144 1K97 ASP 0.01197 0.40684 13.6929
145 1K97 CIR 0.01197 0.40684 13.6929
146 1TUV VK3 0.004335 0.45806 14.0351
147 1G0N PHH 0.003245 0.40284 14.9378
148 3UXL CFI 0.002355 0.40749 18.6722
149 4CCO OGA 0.0004492 0.46701 25
150 2FYU FDN 0.003029 0.4002 26.9231
Pocket No.: 2; Query (leader) PDB : 4M4Q; Ligand: 21A; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 4m4q.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3HCN CHD 0.009466 0.41165 2.07469
2 4UCC ZKW 0.02547 0.41647 2.14592
3 5V4R MGT 0.002187 0.48494 9.12863
4 4RW3 PLM 0.04779 0.40293 9.27152
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