Receptor
PDB id Resolution Class Description Source Keywords
5E65 2.2 Å EC: 7.-.-.- THE COMPLEX STRUCTURE OF HEMAGGLUTININ-ESTERASE-FUSION MUTAN FROM THE INFLUENZA D VIRUS WITH RECEPTOR ANALOG 9-O-AC-3'SL INFLUENZA D VIRUS (D/SWINE/OKLAHOMA/13ORGANISM_TAXID: 1173138 INFLUENZA VIRUS HEF MEMBRANE HYDROLASE
Ref.: AN OPEN RECEPTOR-BINDING CAVITY OF HEMAGGLUTININ-ESTERASE-FUSION GLYCOPROTEIN FROM NEWLY-IDENTIFIED INFLUENZA D VIRUS: BASIS FOR ITS B TROPISM PLOS PATHOG. V. 12 05505 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG A:713;
C:709;
C:707;
B:701;
D:701;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
408.404 n/a O=C(N...
NAG NAG BMA MAN MAN MAN A:707;
C:701;
A:701;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data n/a n/a n/a n/a
NAG D:703;
B:703;
Invalid;
Invalid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
5N6 GAL C:711;
A:715;
Valid;
Valid;
none;
none;
submit data
512.441 n/a O(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5E65 2.2 Å EC: 7.-.-.- THE COMPLEX STRUCTURE OF HEMAGGLUTININ-ESTERASE-FUSION MUTAN FROM THE INFLUENZA D VIRUS WITH RECEPTOR ANALOG 9-O-AC-3'SL INFLUENZA D VIRUS (D/SWINE/OKLAHOMA/13ORGANISM_TAXID: 1173138 INFLUENZA VIRUS HEF MEMBRANE HYDROLASE
Ref.: AN OPEN RECEPTOR-BINDING CAVITY OF HEMAGGLUTININ-ESTERASE-FUSION GLYCOPROTEIN FROM NEWLY-IDENTIFIED INFLUENZA D VIRUS: BASIS FOR ITS B TROPISM PLOS PATHOG. V. 12 05505 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 5E65 - 5N6 GAL n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 5E62 - Z3Q GAL 5N6 n/a n/a
2 5E65 - 5N6 GAL n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 5E62 - Z3Q GAL 5N6 n/a n/a
2 5E65 - 5N6 GAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5N6 GAL; Similar ligands found: 80
No: Ligand ECFP6 Tc MDL keys Tc
1 5N6 GAL 1 1
2 SIA GAL 0.817073 0.961538
3 SIA SIA GAL 0.697917 0.944444
4 SIA 2FG 0.652174 0.892857
5 NGA GAL SIA 0.64 0.962264
6 SIA GAL A2G 0.64 0.962264
7 Z3Q GAL 5N6 0.630631 0.83871
8 GAL BGC SIA 0.617647 0.961538
9 BGC SIA GAL 0.617647 0.961538
10 SIA GAL GLC 0.617647 0.961538
11 GLA GLC SIA 0.617647 0.961538
12 SIA BGC GAL 0.617647 0.961538
13 BGC GAL SIA 0.617647 0.961538
14 SIA GAL BGC 0.617647 0.961538
15 NAG SIA GAL 0.601942 0.962264
16 SIA GAL NAG 0.601942 0.962264
17 GAL SIA NGA GAL SIA 0.601852 0.962264
18 SIA GAL NGA GAL 0.587156 0.962264
19 GAL NGA GAL SIA 0.587156 0.962264
20 SIA GAL NAG SIA 0.567568 0.944444
21 SIA GAL NGA 0.551402 0.962264
22 NAG GAL NGC 0.54955 0.925926
23 SIA GAL NGS 0.548673 0.784615
24 GAL SIA NGA GAL 0.544643 0.962264
25 BGC SIA SIA GAL 0.543103 0.944444
26 SIA SIA GLA BGC 0.543103 0.944444
27 BGC GAL SIA SIA GAL NGA 0.542373 0.962264
28 GAL BGC GAL SIA NGA SIA 0.542373 0.962264
29 SIA 2FG NAG 0.541284 0.894737
30 NGC MBG 0.54 0.907407
31 SIA GAL NDG SIA 0.539823 0.910714
32 FUC NDG GAL SIA 0.53913 0.962264
33 SIA GAL NDG FUC 0.53913 0.962264
34 SIA GAL NAG FUC 0.53913 0.962264
35 NDG FUC SIA GAL 0.53913 0.962264
36 SIA GLA NAG FUC 0.53913 0.962264
37 NAG FUC SIA GAL 0.53913 0.962264
38 SIA SIA GAL NGA GAL SIA 0.53719 0.944444
39 SIA SIA GAL NGA GAL 0.520325 0.944444
40 MN0 GAL GLC 0.518182 0.924528
41 SIA GAL MAG FUC 0.512821 0.925926
42 SLT 0.509259 0.942308
43 BGC GAL SIA NGA GAL 0.5 0.962264
44 SIA GAL BGC NGA GAL 0.5 0.962264
45 NGC GAL NGA POL AZI 0.5 0.757576
46 GAL NGA GAL BGC SIA 0.5 0.962264
47 GAL NGA SIA GAL BGC 0.5 0.962264
48 SIA GLA NGS FUC 0.496 0.784615
49 SIA GAL BGC NGA 0.495798 0.962264
50 GAL BGC SIA NGA 0.495798 0.962264
51 BGC GAL SIA NGA 0.495798 0.962264
52 4U2 0.495413 0.943396
53 GAL SIA 0.494949 0.943396
54 SIA NAG GAL GAL 0.491379 0.944444
55 SIA CMO 0.488636 0.90566
56 BGC GAL SIA NGA GAL SIA 0.477612 0.822581
57 GAL NAG SIA GAL 0.46281 0.944444
58 SIA GAL NAG GAL 0.46281 0.944444
59 SIA NAG GAL 0.448276 0.910714
60 SIA GAL SIA BGC NGA 0.443609 0.944444
61 SIA GAL SIA GLC NGA 0.443609 0.944444
62 SIA GAL BGC 16C 0.442857 0.83871
63 GAL TNR SIA 0.441667 0.927273
64 BGC GAL CEQ SLB NGA GAL SIA SIA 0.440559 0.836066
65 NAG GAL SIA 0.439655 0.944444
66 BGC 18C GAL SIA 0.43662 0.83871
67 MNA 0.428571 0.886792
68 SIA SIA 0.423077 0.925926
69 SLB SIA 0.423077 0.925926
70 SIA NAG 0.420561 0.877193
71 SIA SIA SIA SLB 0.419048 0.925926
72 SLB SIA SIA 0.419048 0.925926
73 SLB SIA SIA SIA SIA 0.419048 0.925926
74 SIA SIA SIA SIA SIA SIA SIA 0.419048 0.925926
75 SIA GAL NAG GAL BGC 0.412214 0.944444
76 SIA GAL NAG GAL GLC 0.412214 0.944444
77 BGC GAL NAG SIA GAL 0.412214 0.944444
78 4U0 0.40678 0.924528
79 SIO 0.40404 0.851852
80 SIA SIA SIA 0.4 0.925926
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5E65; Ligand: 5N6 GAL; Similar sites found: 115
This union binding pocket(no: 1) in the query (biounit: 5e65.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.009476 0.44645 None
2 1UO4 PIH 0.01731 0.42372 None
3 3I8T LBT 0.007047 0.40453 1.82927
4 3TA2 AKG 0.005635 0.40201 2.54237
5 3IHB TRS 0.02102 0.45305 3.01205
6 4WBD CIT 0.01916 0.40755 3.01205
7 1H16 PYR 0.02104 0.40561 3.01205
8 1I9G SAM 0.01673 0.40064 3.21429
9 3TO7 COA 0.005196 0.41403 3.26087
10 4HZD COA 0.001765 0.42862 3.61446
11 4M5P 23W 0.007849 0.42605 3.6855
12 4M5P MLA 0.04095 0.40411 3.6855
13 2YD6 FLC 0.02396 0.41948 3.77358
14 1R5A GTS 0.003114 0.41373 4.12844
15 1H8G CHT 0.01466 0.43609 4.21053
16 4NAO AKG 0.01269 0.40985 4.21687
17 4EKV BTN 0.00566 0.40702 4.40252
18 3H86 AP5 0.0214 0.40131 4.6875
19 3NOJ PYR 0.0006554 0.45008 4.81928
20 4IVG ANP 0.001203 0.44958 4.81928
21 4OYA 1VE 0.01144 0.43328 4.81928
22 3WCS MAN NAG 0.001479 0.43232 4.81928
23 3WCS MAN NAG GAL 0.004228 0.40363 4.81928
24 1TV5 ORO 0.0007018 0.41575 5.38642
25 1O9U ADZ 0.002572 0.45742 5.42169
26 1JA9 NDP 0.01417 0.41734 5.42169
27 1Q3Q ANP 0.0141 0.41114 5.42169
28 1JA9 PYQ 0.005424 0.40262 5.42169
29 2Q3M MLA 0.03583 0.40047 5.52147
30 5DRN 5CT 0.007431 0.43859 5.55556
31 1YOA FMN 0.001842 0.48517 5.66038
32 4TSK NDP 0.001116 0.45595 6.0241
33 3FS8 ACO 0.002626 0.45495 6.0241
34 2X61 CH 0.001751 0.43334 6.0241
35 3B9Z CO2 0.003076 0.43125 6.0241
36 2X61 NGA GAL SIA 0.005729 0.42708 6.0241
37 1KC7 PPR 0.007818 0.41949 6.0241
38 3NNF AKG 0.007183 0.41505 6.0241
39 3FS8 TDR 0.03832 0.40077 6.0241
40 4B9E FAH 0.02029 0.40049 6.0241
41 3QV9 QV7 0.01181 0.40022 6.0241
42 2H6B 3C4 0.008474 0.41871 6.4
43 2X2T GAL NGA 0.02253 0.41059 6.53595
44 2BLE 5GP 0.007403 0.42395 6.53951
45 1RYI GOA 0.009915 0.45213 6.62651
46 2ZO9 MLI 0.0007303 0.43013 6.62651
47 2IMP NAI 0.01963 0.41571 6.62651
48 2NZ2 ASP 0.005705 0.40829 6.77966
49 1V1A ADP 0.001916 0.41936 7.11974
50 2BGM NAJ 0.007678 0.4219 7.19424
51 1NU4 MLA 0.005365 0.42062 7.2165
52 1HFA PIO 0.0002702 0.53227 7.22892
53 1T26 GBD 0.005286 0.446 7.45342
54 1T26 NAI 0.005286 0.446 7.45342
55 3K3G MMU 0.0005594 0.45295 7.64706
56 3QDY A2G GAL 0.01364 0.41461 7.69231
57 3QDT A2G GAL 0.02625 0.401 7.69231
58 4GCS 1RG 0.0006846 0.42844 7.83133
59 2WCV FUC 0.004516 0.40733 7.85714
60 1Y1A GSH 0.01342 0.43925 8.19672
61 4A6F SEP 0.04647 0.4012 8.33333
62 1JN2 SFP 0.02427 0.44346 8.43373
63 4N02 FNR 0.002488 0.43865 8.43373
64 2JFV FLC 0.01346 0.40302 8.43373
65 2NVK NAP 0.007973 0.40233 8.43373
66 1SSQ CYS 0.002725 0.43231 8.61423
67 2HMT NAI 0.009912 0.41134 9.02778
68 3IB9 BTN 0.006242 0.4273 9.03614
69 2PNZ UDP 0.001469 0.41899 9.03614
70 3FPZ AHZ 0.001534 0.46257 9.63855
71 2NLI LAC 0.009298 0.41405 9.78261
72 2NLI FMN 0.009298 0.41405 9.78261
73 1ZFJ IMP 0.00521 0.44721 10.241
74 4JCA CIT 0.02264 0.41764 10.241
75 2FGQ MLT 0.0005422 0.46436 10.8434
76 4RJK PYR 0.01704 0.43251 10.8434
77 3E6J DR2 0.0115 0.42896 10.8434
78 2GJ3 FAD 0.006901 0.4007 11.6667
79 3WUD GLC GAL 0.02437 0.40255 11.7647
80 1GSA GSH 0.001127 0.44293 12.0482
81 1GSA ADP 0.004771 0.42398 12.0482
82 1LTH OXM 0.001373 0.42238 12.0482
83 1V6A TRE 0.004808 0.41681 12.6506
84 3L6R MLI 0.01097 0.41276 12.6506
85 2FWP ICR 0.002235 0.42472 13.1148
86 2FWP CIT 0.00459 0.40797 13.1148
87 3VCA PRO 0.000504 0.45483 13.253
88 3SQG COM 0.01859 0.4221 13.8173
89 1ML4 PAL 0.00004719 0.41207 13.8554
90 1Y0L HAN 0.02972 0.4079 13.8889
91 3F81 STT 0.01693 0.41679 14.2077
92 3R51 MMA 0.002368 0.4592 14.375
93 4QVH FLC 0.04709 0.40862 14.4578
94 2BNE U5P 0.008129 0.40165 15.0602
95 4LO6 SIA GAL 0.008657 0.42067 15.6627
96 1JAC AMG 0.02484 0.41553 16.5414
97 3PHQ KDO 0.006333 0.46449 17.4699
98 1EDO NAP 0.01822 0.41277 17.623
99 4GQB 0XU 0.0004352 0.46906 18.1818
100 1BTN I3P 0.01298 0.44175 18.8679
101 3O03 NAP 0.003691 0.43485 20.4819
102 2XDQ MGX 0.01624 0.41769 20.4819
103 1Z42 HBA 0.02127 0.43265 21.6867
104 3E5P PPI 0.04296 0.42473 21.6867
105 2P4T NAP 0.004227 0.40931 27.4194
106 3OIG NAD 0.004277 0.43369 28.3133
107 1JSH SIA GAL 0.00008395 0.41032 37.9518
108 4D00 SIA GAL NAG 0.002938 0.46877 38.5542
109 1RV0 DAN 0.006201 0.4346 40.3614
110 4LKK SIA GAL 0.00001048 0.46382 40.9639
111 4WA2 SIA GAL NAG 0.01431 0.43755 41.5663
112 5XLA SIA 0.002908 0.47695 42.1687
113 5XL4 SIA 0.01302 0.4344 42.1687
114 3UBQ SIA GAL 0.005526 0.44096 42.7711
115 3EYK EYK 0.00001012 0.41137 42.7711
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