Receptor
PDB id Resolution Class Description Source Keywords
3CL5 1.8 Å EC: 3.1.1.53 STRUCTURE OF CORONAVIRUS HEMAGGLUTININ-ESTERASE IN COMPLEX W DIACETYL SIALIC ACID BOVINE CORONAVIRUS SGNH-HYDROLASE FOLD SWISS ROLL ENVELOPE PROTEIN GLYCOPROTHEMAGGLUTININ MEMBRANE TRANSMEMBRANE VIRION HYDROLASE
Ref.: STRUCTURE OF CORONAVIRUS HEMAGGLUTININ-ESTERASE OFF INSIGHT INTO CORONA AND INFLUENZA VIRUS EVOLUTION. PROC.NATL.ACAD.SCI.USA V. 105 9065 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY A:2001;
Invalid;
none;
submit data
60.052 C2 H4 O2 CC(=O...
K A:2;
Part of Protein;
none;
submit data
39.098 K [K+]
NAG A:1961;
A:2520;
A:2521;
A:2523;
A:2527;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG A:2525;
Invalid;
none;
submit data
408.404 n/a O=C(N...
SIO A:1;
Valid;
none;
submit data
407.37 C16 H25 N O11 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CL5 1.8 Å EC: 3.1.1.53 STRUCTURE OF CORONAVIRUS HEMAGGLUTININ-ESTERASE IN COMPLEX W DIACETYL SIALIC ACID BOVINE CORONAVIRUS SGNH-HYDROLASE FOLD SWISS ROLL ENVELOPE PROTEIN GLYCOPROTHEMAGGLUTININ MEMBRANE TRANSMEMBRANE VIRION HYDROLASE
Ref.: STRUCTURE OF CORONAVIRUS HEMAGGLUTININ-ESTERASE OFF INSIGHT INTO CORONA AND INFLUENZA VIRUS EVOLUTION. PROC.NATL.ACAD.SCI.USA V. 105 9065 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3CL5 - SIO C16 H25 N O11 CC(=O)N[C@....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4C7W - SIO C16 H25 N O11 CC(=O)N[C@....
2 5JIL - 6KL C14 H24 N2 O9 CC(=O)N[C@....
3 3CL5 - SIO C16 H25 N O11 CC(=O)N[C@....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4C7W - SIO C16 H25 N O11 CC(=O)N[C@....
2 5JIL - 6KL C14 H24 N2 O9 CC(=O)N[C@....
3 3CL5 - SIO C16 H25 N O11 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIO; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 SIO 1 1
2 79J 0.519481 0.918367
3 MNA 0.467532 0.959184
4 6KL 0.461538 0.903846
5 SID 0.428571 0.92
6 NXD 0.418605 0.851852
7 5N6 GAL 0.40404 0.851852
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CL5; Ligand: SIO; Similar sites found: 278
This union binding pocket(no: 1) in the query (biounit: 3cl5.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3HQJ COA 0.003206 0.44029 None
2 2XBP ATP 0.03633 0.42003 None
3 1UO5 PIH 0.02758 0.40005 None
4 1NZY BCA 0.009934 0.43029 1.11524
5 3Q9T FAY 0.00006539 0.55016 1.32626
6 2XVE FAD 0.01908 0.44395 1.32626
7 1R37 NAD 0.001173 0.48317 1.44092
8 3TKA CTN 0.01601 0.41512 1.44092
9 1R37 ETX 0.004739 0.40949 1.44092
10 1Y7I SAL 0.003297 0.42271 1.49254
11 3VKX T3 0.008007 0.42471 1.53257
12 2XK9 XK9 0.01325 0.43151 1.5528
13 4M5P MLA 0.01184 0.41012 1.59151
14 4N02 FNR 0.02232 0.43505 1.68067
15 1Z42 HBA 0.003752 0.44441 1.77515
16 1Z44 NPO 0.01378 0.41558 1.77515
17 3BLI ACO 0.003737 0.4428 1.78042
18 2ZWS PLM 0.001903 0.45958 1.85676
19 2VJJ RAM GLC GAL NAG NAG GLC 0.02878 0.42752 1.85676
20 2RDT FMN 0.0293 0.40437 1.85676
21 2RDT 2RD 0.03734 0.40437 1.85676
22 2Q97 ATP 0.00963 0.42351 1.86667
23 3C1O NAP 0.001972 0.45926 1.86916
24 1E7S NAP 0.004449 0.45237 1.86916
25 2BLE 5GP 0.001894 0.49489 1.90736
26 4C1K PEP 0.005851 0.41181 1.9084
27 4BI7 PGA 0.00536 0.41629 1.94553
28 2J8Z NAP 0.02354 0.41456 1.9774
29 1O9U ADZ 0.006935 0.4131 2
30 2XRH NIO 0.004425 0.40718 2
31 4DVE BTN 0.002438 0.44629 2.0202
32 4OYA 1VE 0.0126 0.46905 2.12202
33 2EFJ SAH 0.005463 0.42764 2.12202
34 3JDW ORN 0.005854 0.42418 2.12202
35 1B9I PXG 0.01171 0.4211 2.12202
36 2I4O ATP 0.00792 0.41136 2.12202
37 3LTW HLZ 0.0006858 0.42775 2.14286
38 2Q37 3AL 0.0001994 0.43849 2.20994
39 4HMT NNV 0.01198 0.43307 2.22222
40 4HMT FMN 0.01132 0.43307 2.22222
41 3DAG FEG 0.01098 0.42542 2.23464
42 1YS4 NAP 0.003676 0.44313 2.25989
43 1TO9 HMH 0.005602 0.40637 2.30769
44 2XVD AS6 0.0224 0.41966 2.31788
45 2OZE AGS 0.02312 0.40062 2.34899
46 1ZFJ IMP 0.01764 0.43403 2.38727
47 2YIV YIV 0.001685 0.43281 2.38727
48 3FED BIX 0.00558 0.42722 2.38727
49 1RY2 AMP 0.01247 0.42279 2.38727
50 1GPJ CIT 0.001658 0.41317 2.38727
51 3SUC ATP 0.0181 0.40277 2.38727
52 2ZJ3 G6P 0.004253 0.43656 2.4
53 1FP1 HCC 0.02131 0.40227 2.41935
54 1UZN NAP 0.01882 0.40102 2.42915
55 1R0X ATP 0.02176 0.41979 2.44755
56 4A3U FMN 0.01743 0.41581 2.51397
57 1A69 FMB 0.04042 0.42673 2.52101
58 1SBZ FMN 0.03046 0.41149 2.53807
59 1TB3 FMN 0.005474 0.45041 2.55682
60 3CBG 4FE 0.003107 0.43836 2.58621
61 3CBG FER 0.004694 0.42094 2.58621
62 3U1T MLI 0.005515 0.40312 2.589
63 4W6Z ETF 0.003421 0.4273 2.59366
64 1KC7 PPR 0.001545 0.42653 2.65252
65 5T0A A3P 0.004551 0.42336 2.65252
66 4GYW UDP 0.02313 0.41738 2.65252
67 1H16 DTL 0.008449 0.40912 2.65252
68 4ARF IP8 GLY PRO ALA 0.01511 0.40538 2.65252
69 3IOI 1GW 0.01756 0.42325 2.68456
70 1F74 NAY 0.01406 0.40682 2.73038
71 1SOW NAD 0.009187 0.43702 2.7439
72 1FDJ 2FP 0.01194 0.40575 2.75482
73 3FPZ AHZ 0.02031 0.45037 2.76074
74 3QQA TCH 0.01542 0.41388 2.77778
75 3U4C NDP 0.005434 0.44426 2.84698
76 4KCF FMN 0.001102 0.45718 2.91777
77 1P4C FMN 0.009781 0.44588 2.91777
78 4KCF AKM 0.00562 0.43614 2.91777
79 2W8Q SIN 0.002498 0.4177 2.91777
80 4NES UD1 0.001928 0.45047 2.94118
81 2G36 TRP 0.002546 0.42447 2.94118
82 4NES UDP 0.01644 0.40566 2.94118
83 3WJP ANP 0.0048 0.43222 2.95858
84 3W68 VIV 0.004402 0.44499 3.00752
85 9LDT OXM 0.006571 0.42256 3.01205
86 9LDB OXM 0.006699 0.42216 3.01205
87 1GAD NAD 0.0162 0.41873 3.0303
88 4DXJ 0M9 0.004216 0.42357 3.03867
89 3O03 NAP 0.0008727 0.47935 3.09278
90 3O03 GCO 0.001746 0.40922 3.09278
91 1YOA FMN 0.01653 0.41152 3.14465
92 2PTZ PAH 0.001213 0.45528 3.18302
93 3AHC TPP 0.006174 0.44291 3.18302
94 2C42 PYR 0.01213 0.43392 3.18302
95 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.01636 0.43301 3.18302
96 3HZL 6PC 0.004812 0.42044 3.18302
97 2Q8H TF4 0.005069 0.4194 3.18302
98 3ZGE ASP 0.004233 0.41513 3.18302
99 3CXO 1N5 0.0345 0.40771 3.18302
100 1H9G COA MYR 0.02763 0.40756 3.29218
101 3H22 B53 0.01307 0.40618 3.367
102 4PO2 ASN ARG LEU LEU LEU THR GLY 0.001706 0.45875 3.40426
103 2D37 NAD 0.004991 0.44465 3.40909
104 2D37 FMN 0.005041 0.44301 3.40909
105 4M51 BEZ 0.0009004 0.44482 3.44828
106 2HGS ADP 0.005559 0.43471 3.44828
107 2HGS GSH 0.00408 0.42909 3.44828
108 4HA6 PXM 0.0006537 0.41664 3.44828
109 4O8A 2OP 0.006567 0.41419 3.44828
110 2WE5 ADP 0.000995 0.45676 3.54839
111 2BKK ADP 0.00682 0.43093 3.5503
112 2HGZ PBF 0.01425 0.41857 3.59477
113 3MBG FAD 0.02446 0.40877 3.59712
114 1V2X SAM 0.008515 0.42257 3.60825
115 3SVL FMN 0.01727 0.40467 3.62694
116 1KHT AMP 0.001181 0.44528 3.64583
117 2DKH FAD 0.0008221 0.48942 3.71353
118 2DKH 3HB 0.001157 0.48942 3.71353
119 1KBI PYR 0.003847 0.45807 3.71353
120 1KBJ FMN 0.006967 0.44042 3.71353
121 3IO3 ADP 0.008712 0.42027 3.73563
122 2YBQ UP2 0.008463 0.44329 3.76712
123 2YBQ SAH 0.007116 0.42619 3.76712
124 4HZO COA 0.0007217 0.40796 3.77358
125 2OHV NHL 0.00009321 0.42003 3.78788
126 1QK3 5GP 0.03132 0.40578 3.86266
127 3ACC 5GP 0.001362 0.44255 3.8674
128 4R81 FMN 0.02329 0.40624 3.8835
129 5YAS FAC 0.01035 0.40617 3.89105
130 3U5S FAD 0.009107 0.42297 3.96825
131 1MG1 MAL 0.001832 0.45729 3.97878
132 4IOK XPO 0.002455 0.45309 3.97878
133 4IOK ADP 0.003101 0.45309 3.97878
134 4WBD ADP 0.003418 0.41193 3.97878
135 1N0U SO1 0.02096 0.40664 3.97878
136 1BGQ RDC 0.0002119 0.50866 4
137 1JA9 PYQ 0.006483 0.44057 4.0146
138 2BZ1 TAU 0.00434 0.44129 4.08163
139 3H86 AP5 0.04904 0.4133 4.16667
140 3ZPG 5GP 0.01106 0.40369 4.18848
141 3KJI ADP 0.002684 0.4396 4.33071
142 4LWA Q13 0.04559 0.40961 4.40771
143 3PJU C2E 0.005899 0.43975 4.41767
144 3GEG NAD 0.002625 0.45803 4.45344
145 2GDZ NAD 0.0173 0.42121 4.49438
146 3NYQ AMP 0.03056 0.41635 4.50928
147 3B9Z CO2 0.002689 0.40561 4.50928
148 3VCY UD1 0.02655 0.40198 4.50928
149 1WUR 8DG 0.00495 0.43707 4.54545
150 4LSJ LSJ 0.001315 0.46215 4.65116
151 1TU3 GNP 0.0001565 0.51313 4.67836
152 4G28 0W8 0.0001189 0.42564 4.69799
153 1XHL NDP 0.01795 0.42279 4.7138
154 2WM1 13P 0.004119 0.41849 4.7619
155 1R27 MGD 0.002027 0.47393 4.77454
156 4R33 SAH 0.00276 0.46374 4.77454
157 4R33 TRP 0.00276 0.46374 4.77454
158 4B2G V1N 0.01621 0.40862 4.77454
159 1P72 THM 0.0004862 0.41273 4.79042
160 4LNL PLG 0.0172 0.40076 4.8048
161 1T57 FMN 0.00392 0.44182 4.85437
162 1NHK CMP 0.03342 0.40605 4.86111
163 1B8U NAD 0.008098 0.42535 4.86322
164 1B8U OAA 0.01591 0.42535 4.86322
165 2FWP ICR 0.003162 0.46326 4.91803
166 1JN2 SFP 0.003412 0.46146 5.06329
167 4O1M NAD 0.001182 0.4776 5.07937
168 1NU4 MLA 0.0008753 0.4768 5.15464
169 3WKX FUB 0.003356 0.41592 5.30504
170 1PR9 NAP 0.002213 0.46842 5.32787
171 2VKL MLT 0.006076 0.42422 5.55556
172 2W1A TSA 0.005091 0.41992 5.55556
173 3BY8 MLT 0.000671 0.44185 5.6338
174 3JQM GTP 0.003377 0.42515 5.73248
175 3ZY6 GFB 0.001475 0.45983 5.80111
176 4IS0 GDS 0.00104 0.46062 5.80913
177 4IS0 1R4 0.02124 0.40732 5.80913
178 1RYI GOA 0.001915 0.45884 5.83554
179 4G1V FAD 0.005247 0.44361 5.83554
180 4RNV HBA 0.01614 0.40603 5.83554
181 4RNV FMN 0.01538 0.40603 5.83554
182 3IL6 B83 0.02083 0.40447 5.919
183 3S9K CIT 0.003396 0.44041 5.9322
184 3N5O GSH 0.002371 0.44633 5.95745
185 3VPD ANP 0.001043 0.46684 6.04982
186 4USQ FAD 0.009945 0.43764 6.09418
187 3UEC ALA ARG TPO LYS 0.0002384 0.46086 6.16438
188 2AEB ABH 0.01338 0.42132 6.21118
189 1NX4 AKG 0.001358 0.43628 6.22711
190 2PT9 S4M 0.0005662 0.48662 6.23053
191 2PT9 2MH 0.0009974 0.48662 6.23053
192 1DXY COI 0.006507 0.41438 6.30631
193 2OFD NGA 0.001793 0.41172 6.33803
194 2H6B 3C4 0.03614 0.42552 6.4
195 1L1Q 9DA 0.002169 0.45012 6.45161
196 1UXG FUM 0.004447 0.45927 6.47249
197 1UXG NAD 0.004447 0.45927 6.47249
198 2BGM NAJ 0.02623 0.43414 6.47482
199 3S2Y FMN 0.006747 0.42137 6.53266
200 1SS4 CIT 0.001279 0.47212 6.53595
201 1SS4 GSH 0.01215 0.41912 6.53595
202 3F81 STT 0.007737 0.41089 6.55738
203 2C4I BTN 0.002668 0.43971 6.64207
204 4DQ2 BTX 0.01315 0.42573 6.70732
205 2NZU BG6 0.008803 0.40404 6.78571
206 4G10 GSH 0.01526 0.40518 6.79245
207 4Q3F TLA 0.0005648 0.4118 6.83761
208 1P9P SAH 0.004038 0.44122 6.89655
209 1Y2W NAG 0.002401 0.40687 7.04225
210 3TXO 07U 0.002169 0.44149 7.08215
211 2YVF NAD 0.02989 0.43367 7.1618
212 2YVF FAD 0.0291 0.43367 7.1618
213 3OZG SSI 0.00185 0.44695 7.2
214 4BT5 23B 0.005628 0.41535 7.393
215 3SQG COM 0.007389 0.42009 7.42706
216 2WQP WQP 0.008549 0.43204 7.44986
217 1X54 4AD 0.003639 0.44668 7.69231
218 3QDW NDG 0.0007358 0.44015 7.69231
219 3QDX CBS 0.0008673 0.43714 7.69231
220 3QDY CBS 0.001135 0.4322 7.69231
221 3QDV NDG 0.001375 0.42867 7.69231
222 3QDW A2G 0.01309 0.4003 7.69231
223 1T8U A3P 0.01208 0.41551 7.72059
224 1IYE PGU 0.03836 0.40543 7.76699
225 3WCS MAN NAG GAL 0.00007395 0.41711 7.87402
226 1GSA ADP 0.004098 0.44092 7.91139
227 1GSA GSH 0.01924 0.4133 7.91139
228 2DTX BMA 0.01187 0.43904 7.95455
229 1FIQ MTE 0.001359 0.47468 8.28571
230 1FIQ FAD 0.01265 0.43249 8.28571
231 1FIQ SAL 0.02654 0.41444 8.28571
232 4U36 TNR 0.00187 0.46035 8.33333
233 1NVU GTP 0.04279 0.42168 8.43373
234 4FGC PQ0 0.001627 0.40275 8.48485
235 3P0K FAD 0.00087 0.47243 8.64662
236 3IHB TRS 0.0003467 0.48564 8.75332
237 1Q3Q ANP 0.02146 0.43734 8.75332
238 3VHZ L2P GLC MAN SGA 0.02698 0.43868 8.77863
239 3VHZ SOG 0.02403 0.43868 8.77863
240 1TDF FAD 0.007366 0.45583 8.86076
241 1TDF NAP 0.02868 0.4392 8.86076
242 2PWY SAH 0.002652 0.4515 8.91473
243 1NOW IFG 0.006779 0.40603 9.01857
244 4RJK PYR 0.00865 0.40139 9.01857
245 4BAS GNP 0.0007288 0.47408 9.04523
246 3CL7 HYN 0.02369 0.40803 9.09091
247 3DCM SAM 0.005445 0.43159 9.375
248 1II5 GLU 0.003716 0.41735 9.44206
249 1XNK XS2 0.01766 0.40228 9.69388
250 1OFH ADP 0.01418 0.42011 9.77011
251 2F01 BTN 0.0205 0.44413 10.2362
252 2F01 BTQ 0.0205 0.44413 10.2362
253 2NLI LAC 0.009858 0.45183 10.3261
254 3UWB BB2 0.002931 0.40208 10.3896
255 2B82 ADN 0.005539 0.43305 10.4265
256 2WGC SIA GAL BGC 0.02619 0.40121 11.1111
257 2CKM AA7 0.02751 0.42251 11.1406
258 2P4T NAP 0.003679 0.43949 11.2903
259 1V7R CIT 0.01403 0.40653 11.2903
260 1V2G OCA 0.009665 0.40988 11.5789
261 1UWZ THU 0.01084 0.41197 11.7647
262 1NME 159 0.008993 0.41355 11.9565
263 3V1U NAD 0.03011 0.40443 12.2016
264 3V1U HXC 0.01186 0.40353 12.2016
265 2PYU IMP 0.007226 0.40483 12.3288
266 2DUA OXL 0.02243 0.40296 12.7586
267 4TMK T5A 0.00238 0.4656 13.615
268 2P1M IHP 0.00204 0.46019 15
269 1VR0 3SL 0.0007288 0.45452 16.1943
270 1JAC AMG 0.004156 0.43223 16.5414
271 4CCN OGA 0.001482 0.41671 17.1429
272 4UOH ADP 0.01018 0.40397 17.8808
273 1BTN I3P 0.00005509 0.54897 17.9245
274 1XE7 GUN 0.001409 0.4451 18.2266
275 2QIA U20 0.03328 0.42638 18.3206
276 2XI7 XI7 0.0048 0.43905 20.1087
277 1H8P PC 0.005954 0.41616 21.1009
278 1YAG ATP 0.01393 0.41754 30.4
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