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- PDB-4wsx: The crystal structure of hemagglutinin from A/Jiangxi-Donghu/346/... -

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Basic information

Entry
Database: PDB / ID: 4wsx
TitleThe crystal structure of hemagglutinin from A/Jiangxi-Donghu/346/2013 influenza virus
Components
  • Hemagglutinin HA1 chain
  • Hemagglutinin HA2 chain
KeywordsVIRAL PROTEIN / Hemagglutinin / influenza virus / H10
Function / homology
Function and homology information


clathrin-dependent endocytosis of virus by host cell / host cell surface receptor binding / apical plasma membrane / fusion of virus membrane with host plasma membrane / fusion of virus membrane with host endosome membrane / viral envelope / virion attachment to host cell / host cell plasma membrane
Similarity search - Function
Haemagglutinin, influenzavirus B / Hemagglutinin; Chain A, domain 2 / Hemagglutinin Chain A, Domain 2 / Hemagglutinin Ectodomain; Chain B - #10 / Hemagglutinin Ectodomain; Chain B / Hemagglutinin (Ha1 Chain); Chain: A; domain 1 / Haemagglutinin, alpha/beta domain, HA1 chain / Haemagglutinin, influenzavirus A / Haemagglutinin, HA1 chain, alpha/beta domain superfamily / Haemagglutinin ...Haemagglutinin, influenzavirus B / Hemagglutinin; Chain A, domain 2 / Hemagglutinin Chain A, Domain 2 / Hemagglutinin Ectodomain; Chain B - #10 / Hemagglutinin Ectodomain; Chain B / Hemagglutinin (Ha1 Chain); Chain: A; domain 1 / Haemagglutinin, alpha/beta domain, HA1 chain / Haemagglutinin, influenzavirus A / Haemagglutinin, HA1 chain, alpha/beta domain superfamily / Haemagglutinin / Haemagglutinin, influenzavirus A/B / Viral capsid/haemagglutinin protein / Ribbon / Alpha-Beta Complex / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
Hemagglutinin / Hemagglutinin HA2 chain
Similarity search - Component
Biological speciesInfluenza A virus
MethodX-RAY DIFFRACTION / SYNCHROTRON / Resolution: 2.7 Å
AuthorsYang, H. / Carney, P.J. / Chang, J.C. / Villanueva, J.M. / Stevens, J.
CitationJournal: J.Virol. / Year: 2015
Title: Structure and receptor binding preferences of recombinant hemagglutinins from avian and human h6 and h10 influenza a virus subtypes.
Authors: Yang, H. / Carney, P.J. / Chang, J.C. / Villanueva, J.M. / Stevens, J.
History
DepositionOct 28, 2014Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 25, 2015Provider: repository / Type: Initial release
Revision 1.1Apr 1, 2015Group: Database references
Revision 1.2Jul 29, 2020Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Source and taxonomy / Structure summary
Category: chem_comp / citation ...chem_comp / citation / entity / entity_src_gen / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / pdbx_struct_assembly / pdbx_struct_assembly_gen / pdbx_struct_assembly_prop / pdbx_struct_oper_list / struct_conn / struct_site / struct_site_gen
Item: _chem_comp.name / _chem_comp.type ..._chem_comp.name / _chem_comp.type / _citation.journal_id_CSD / _entity.pdbx_description / _entity_src_gen.pdbx_alt_source_flag / _pdbx_entity_nonpoly.name / _pdbx_struct_assembly.oligomeric_details / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_assembly_prop.type / _pdbx_struct_assembly_prop.value / _pdbx_struct_oper_list.symmetry_operation / _struct_conn.pdbx_role
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.3Dec 27, 2023Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / struct_ncs_dom_lim
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Hemagglutinin HA1 chain
B: Hemagglutinin HA2 chain
C: Hemagglutinin HA1 chain
D: Hemagglutinin HA2 chain
E: Hemagglutinin HA1 chain
F: Hemagglutinin HA2 chain
G: Hemagglutinin HA1 chain
H: Hemagglutinin HA2 chain
I: Hemagglutinin HA1 chain
J: Hemagglutinin HA2 chain
K: Hemagglutinin HA1 chain
L: Hemagglutinin HA2 chain
M: Hemagglutinin HA1 chain
N: Hemagglutinin HA2 chain
O: Hemagglutinin HA1 chain
P: Hemagglutinin HA2 chain
Q: Hemagglutinin HA1 chain
R: Hemagglutinin HA2 chain
S: Hemagglutinin HA1 chain
T: Hemagglutinin HA2 chain
U: Hemagglutinin HA1 chain
V: Hemagglutinin HA2 chain
W: Hemagglutinin HA1 chain
X: Hemagglutinin HA2 chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)674,03548
Polymers668,72624
Non-polymers5,30924
Water0
1
A: Hemagglutinin HA1 chain
B: Hemagglutinin HA2 chain
O: Hemagglutinin HA1 chain
P: Hemagglutinin HA2 chain
W: Hemagglutinin HA1 chain
X: Hemagglutinin HA2 chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)168,50912
Polymers167,1826
Non-polymers1,3276
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area34520 Å2
ΔGint-134 kcal/mol
Surface area56750 Å2
MethodPISA
2
C: Hemagglutinin HA1 chain
D: Hemagglutinin HA2 chain
M: Hemagglutinin HA1 chain
N: Hemagglutinin HA2 chain
U: Hemagglutinin HA1 chain
V: Hemagglutinin HA2 chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)168,50912
Polymers167,1826
Non-polymers1,3276
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area34550 Å2
ΔGint-133 kcal/mol
Surface area56700 Å2
MethodPISA
3
E: Hemagglutinin HA1 chain
F: Hemagglutinin HA2 chain
K: Hemagglutinin HA1 chain
L: Hemagglutinin HA2 chain
S: Hemagglutinin HA1 chain
T: Hemagglutinin HA2 chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)168,50912
Polymers167,1826
Non-polymers1,3276
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area34560 Å2
ΔGint-136 kcal/mol
Surface area56680 Å2
MethodPISA
4
G: Hemagglutinin HA1 chain
H: Hemagglutinin HA2 chain
I: Hemagglutinin HA1 chain
J: Hemagglutinin HA2 chain
Q: Hemagglutinin HA1 chain
R: Hemagglutinin HA2 chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)168,50912
Polymers167,1826
Non-polymers1,3276
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area34550 Å2
ΔGint-136 kcal/mol
Surface area56700 Å2
MethodPISA
Unit cell
Length a, b, c (Å)217.395, 217.612, 146.266
Angle α, β, γ (deg.)90.00, 89.98, 90.00
Int Tables number5
Space group name H-MC121
Components on special symmetry positions
IDModelComponents
11N-171-

LEU

Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21C
12A
22E
13A
23G
14A
24I
15A
25K
16A
26M
17A
27O
18A
28Q
19A
29S
110A
210U
111A
211W
112B
212D
113B
213F
114B
214H
115B
215J
116B
216L
117B
217N
118B
218P
119B
219R
120B
220T
121B
221V
122B
222X
123C
223E
124C
224G
125C
225I
126C
226K
127C
227M
128C
228O
129C
229Q
130C
230S
131C
231U
132C
232W
133D
233F
134D
234H
135D
235J
136D
236L
137D
237N
138D
238P
139D
239R
140D
240T
141D
241V
142D
242X
143E
243G
144E
244I
145E
245K
146E
246M
147E
247O
148E
248Q
149E
249S
150E
250U
151E
251W
152F
252H
153F
253J
154F
254L
155F
255N
156F
256P
157F
257R
158F
258T
159F
259V
160F
260X
161G
261I
162G
262K
163G
263M
164G
264O
165G
265Q
166G
266S
167G
267U
168G
268W
169H
269J
170H
270L
171H
271N
172H
272P
173H
273R
174H
274T
175H
275V
176H
276X
177I
277K
178I
278M
179I
279O
180I
280Q
181I
281S
182I
282U
183I
283W
184J
284L
185J
285N
186J
286P
187J
287R
188J
288T
189J
289V
190J
290X
191K
291M
192K
292O
193K
293Q
194K
294S
195K
295U
196K
296W
197L
297N
198L
298P
199L
299R
1100L
2100T
1101L
2101V
1102L
2102X
1103M
2103O
1104M
2104Q
1105M
2105S
1106M
2106U
1107M
2107W
1108N
2108P
1109N
2109R
1110N
2110T
1111N
2111V
1112N
2112X
1113O
2113Q
1114O
2114S
1115O
2115U
1116O
2116W
1117P
2117R
1118P
2118T
1119P
2119V
1120P
2120X
1121Q
2121S
1122Q
2122U
1123Q
2123W
1124R
2124T
1125R
2125V
1126R
2126X
1127S
2127U
1128S
2128W
1129T
2129V
1130T
2130X
1131U
2131W
1132V
2132X

NCS domain segments:

Component-ID: 0 / Beg auth comp-ID: GLY / Beg label comp-ID: GLY / Refine code: 0

Dom-IDEns-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11GLUGLUAA0 - 3184 - 322
21GLUGLUCC0 - 3184 - 322
12GLUGLUAA0 - 3184 - 322
22GLUGLUEE0 - 3184 - 322
13GLUGLUAA0 - 3184 - 322
23GLUGLUGG0 - 3184 - 322
14GLUGLUAA0 - 3184 - 322
24GLUGLUII0 - 3184 - 322
15GLUGLUAA0 - 3184 - 322
25GLUGLUKK0 - 3184 - 322
16GLUGLUAA0 - 3184 - 322
26GLUGLUMM0 - 3184 - 322
17GLUGLUAA0 - 3184 - 322
27GLUGLUOO0 - 3184 - 322
18GLUGLUAA0 - 3184 - 322
28GLUGLUQQ0 - 3184 - 322
19GLUGLUAA0 - 3184 - 322
29GLUGLUSS0 - 3184 - 322
110GLUGLUAA0 - 3184 - 322
210GLUGLUUU0 - 3184 - 322
111GLUGLUAA0 - 3184 - 322
211GLUGLUWW0 - 3184 - 322
112ASNASNBB1 - 1721 - 172
212ASNASNDD1 - 1721 - 172
113ASNASNBB1 - 1721 - 172
213ASNASNFF1 - 1721 - 172
114ASNASNBB1 - 1721 - 172
214ASNASNHH1 - 1721 - 172
115ASNASNBB1 - 1721 - 172
215ASNASNJJ1 - 1721 - 172
116ASNASNBB1 - 1721 - 172
216ASNASNLL1 - 1721 - 172
117ASNASNBB1 - 1721 - 172
217ASNASNNN1 - 1721 - 172
118ASNASNBB1 - 1721 - 172
218ASNASNPP1 - 1721 - 172
119ASNASNBB1 - 1721 - 172
219ASNASNRR1 - 1721 - 172
120ASNASNBB1 - 1721 - 172
220ASNASNTT1 - 1721 - 172
121ASNASNBB1 - 1721 - 172
221ASNASNVV1 - 1721 - 172
122ASNASNBB1 - 1721 - 172
222ASNASNXX1 - 1721 - 172
123GLUGLUCC0 - 3184 - 322
223GLUGLUEE0 - 3184 - 322
124GLUGLUCC0 - 3184 - 322
224GLUGLUGG0 - 3184 - 322
125GLUGLUCC0 - 3184 - 322
225GLUGLUII0 - 3184 - 322
126GLUGLUCC0 - 3184 - 322
226GLUGLUKK0 - 3184 - 322
127GLUGLUCC0 - 3184 - 322
227GLUGLUMM0 - 3184 - 322
128GLUGLUCC0 - 3184 - 322
228GLUGLUOO0 - 3184 - 322
129GLUGLUCC0 - 3184 - 322
229GLUGLUQQ0 - 3184 - 322
130GLUGLUCC0 - 3184 - 322
230GLUGLUSS0 - 3184 - 322
131GLUGLUCC0 - 3184 - 322
231GLUGLUUU0 - 3184 - 322
132GLUGLUCC0 - 3184 - 322
232GLUGLUWW0 - 3184 - 322
133ASNASNDD1 - 1721 - 172
233ASNASNFF1 - 1721 - 172
134ASNASNDD1 - 1721 - 172
234ASNASNHH1 - 1721 - 172
135ASNASNDD1 - 1721 - 172
235ASNASNJJ1 - 1721 - 172
136ASNASNDD1 - 1721 - 172
236ASNASNLL1 - 1721 - 172
137ASNASNDD1 - 1721 - 172
237ASNASNNN1 - 1721 - 172
138ASNASNDD1 - 1721 - 172
238ASNASNPP1 - 1721 - 172
139ASNASNDD1 - 1721 - 172
239ASNASNRR1 - 1721 - 172
140ASNASNDD1 - 1721 - 172
240ASNASNTT1 - 1721 - 172
141ASNASNDD1 - 1721 - 172
241ASNASNVV1 - 1721 - 172
142ASNASNDD1 - 1721 - 172
242ASNASNXX1 - 1721 - 172
143GLUGLUEE0 - 3184 - 322
243GLUGLUGG0 - 3184 - 322
144GLUGLUEE0 - 3184 - 322
244GLUGLUII0 - 3184 - 322
145GLUGLUEE0 - 3184 - 322
245GLUGLUKK0 - 3184 - 322
146GLUGLUEE0 - 3184 - 322
246GLUGLUMM0 - 3184 - 322
147GLUGLUEE0 - 3184 - 322
247GLUGLUOO0 - 3184 - 322
148GLUGLUEE0 - 3184 - 322
248GLUGLUQQ0 - 3184 - 322
149GLUGLUEE0 - 3184 - 322
249GLUGLUSS0 - 3184 - 322
150GLUGLUEE0 - 3184 - 322
250GLUGLUUU0 - 3184 - 322
151GLUGLUEE0 - 3184 - 322
251GLUGLUWW0 - 3184 - 322
152ASNASNFF1 - 1721 - 172
252ASNASNHH1 - 1721 - 172
153ASNASNFF1 - 1721 - 172
253ASNASNJJ1 - 1721 - 172
154ASNASNFF1 - 1721 - 172
254ASNASNLL1 - 1721 - 172
155ASNASNFF1 - 1721 - 172
255ASNASNNN1 - 1721 - 172
156ASNASNFF1 - 1721 - 172
256ASNASNPP1 - 1721 - 172
157ASNASNFF1 - 1721 - 172
257ASNASNRR1 - 1721 - 172
158ASNASNFF1 - 1721 - 172
258ASNASNTT1 - 1721 - 172
159ASNASNFF1 - 1721 - 172
259ASNASNVV1 - 1721 - 172
160ASNASNFF1 - 1721 - 172
260ASNASNXX1 - 1721 - 172
161GLUGLUGG0 - 3184 - 322
261GLUGLUII0 - 3184 - 322
162GLUGLUGG0 - 3184 - 322
262GLUGLUKK0 - 3184 - 322
163GLUGLUGG0 - 3184 - 322
263GLUGLUMM0 - 3184 - 322
164GLUGLUGG0 - 3184 - 322
264GLUGLUOO0 - 3184 - 322
165GLUGLUGG0 - 3184 - 322
265GLUGLUQQ0 - 3184 - 322
166GLUGLUGG0 - 3184 - 322
266GLUGLUSS0 - 3184 - 322
167GLUGLUGG0 - 3184 - 322
267GLUGLUUU0 - 3184 - 322
168GLUGLUGG0 - 3184 - 322
268GLUGLUWW0 - 3184 - 322
169ASNASNHH1 - 1721 - 172
269ASNASNJJ1 - 1721 - 172
170ASNASNHH1 - 1721 - 172
270ASNASNLL1 - 1721 - 172
171ASNASNHH1 - 1721 - 172
271ASNASNNN1 - 1721 - 172
172ASNASNHH1 - 1721 - 172
272ASNASNPP1 - 1721 - 172
173ASNASNHH1 - 1721 - 172
273ASNASNRR1 - 1721 - 172
174ASNASNHH1 - 1721 - 172
274ASNASNTT1 - 1721 - 172
175ASNASNHH1 - 1721 - 172
275ASNASNVV1 - 1721 - 172
176ASNASNHH1 - 1721 - 172
276ASNASNXX1 - 1721 - 172
177GLUGLUII0 - 3184 - 322
277GLUGLUKK0 - 3184 - 322
178GLUGLUII0 - 3184 - 322
278GLUGLUMM0 - 3184 - 322
179GLUGLUII0 - 3184 - 322
279GLUGLUOO0 - 3184 - 322
180GLUGLUII0 - 3184 - 322
280GLUGLUQQ0 - 3184 - 322
181GLUGLUII0 - 3184 - 322
281GLUGLUSS0 - 3184 - 322
182GLUGLUII0 - 3184 - 322
282GLUGLUUU0 - 3184 - 322
183GLUGLUII0 - 3184 - 322
283GLUGLUWW0 - 3184 - 322
184ASNASNJJ1 - 1721 - 172
284ASNASNLL1 - 1721 - 172
185ASNASNJJ1 - 1721 - 172
285ASNASNNN1 - 1721 - 172
186ASNASNJJ1 - 1721 - 172
286ASNASNPP1 - 1721 - 172
187ASNASNJJ1 - 1721 - 172
287ASNASNRR1 - 1721 - 172
188ASNASNJJ1 - 1721 - 172
288ASNASNTT1 - 1721 - 172
189ASNASNJJ1 - 1721 - 172
289ASNASNVV1 - 1721 - 172
190ASNASNJJ1 - 1721 - 172
290ASNASNXX1 - 1721 - 172
191GLUGLUKK0 - 3184 - 322
291GLUGLUMM0 - 3184 - 322
192GLUGLUKK0 - 3184 - 322
292GLUGLUOO0 - 3184 - 322
193GLUGLUKK0 - 3184 - 322
293GLUGLUQQ0 - 3184 - 322
194GLUGLUKK0 - 3184 - 322
294GLUGLUSS0 - 3184 - 322
195GLUGLUKK0 - 3184 - 322
295GLUGLUUU0 - 3184 - 322
196GLUGLUKK0 - 3184 - 322
296GLUGLUWW0 - 3184 - 322
197ASNASNLL1 - 1721 - 172
297ASNASNNN1 - 1721 - 172
198ASNASNLL1 - 1721 - 172
298ASNASNPP1 - 1721 - 172
199ASNASNLL1 - 1721 - 172
299ASNASNRR1 - 1721 - 172
1100ASNASNLL1 - 1721 - 172
2100ASNASNTT1 - 1721 - 172
1101ASNASNLL1 - 1721 - 172
2101ASNASNVV1 - 1721 - 172
1102ASNASNLL1 - 1721 - 172
2102ASNASNXX1 - 1721 - 172
1103GLUGLUMM0 - 3184 - 322
2103GLUGLUOO0 - 3184 - 322
1104GLUGLUMM0 - 3184 - 322
2104GLUGLUQQ0 - 3184 - 322
1105GLUGLUMM0 - 3184 - 322
2105GLUGLUSS0 - 3184 - 322
1106GLUGLUMM0 - 3184 - 322
2106GLUGLUUU0 - 3184 - 322
1107GLUGLUMM0 - 3184 - 322
2107GLUGLUWW0 - 3184 - 322
1108ASNASNNN1 - 1721 - 172
2108ASNASNPP1 - 1721 - 172
1109ASNASNNN1 - 1721 - 172
2109ASNASNRR1 - 1721 - 172
1110ASNASNNN1 - 1721 - 172
2110ASNASNTT1 - 1721 - 172
1111ASNASNNN1 - 1721 - 172
2111ASNASNVV1 - 1721 - 172
1112ASNASNNN1 - 1721 - 172
2112ASNASNXX1 - 1721 - 172
1113GLUGLUOO0 - 3184 - 322
2113GLUGLUQQ0 - 3184 - 322
1114GLUGLUOO0 - 3184 - 322
2114GLUGLUSS0 - 3184 - 322
1115GLUGLUOO0 - 3184 - 322
2115GLUGLUUU0 - 3184 - 322
1116GLUGLUOO0 - 3184 - 322
2116GLUGLUWW0 - 3184 - 322
1117ASNASNPP1 - 1721 - 172
2117ASNASNRR1 - 1721 - 172
1118ASNASNPP1 - 1721 - 172
2118ASNASNTT1 - 1721 - 172
1119ASNASNPP1 - 1721 - 172
2119ASNASNVV1 - 1721 - 172
1120ASNASNPP1 - 1721 - 172
2120ASNASNXX1 - 1721 - 172
1121GLUGLUQQ0 - 3184 - 322
2121GLUGLUSS0 - 3184 - 322
1122GLUGLUQQ0 - 3184 - 322
2122GLUGLUUU0 - 3184 - 322
1123GLUGLUQQ0 - 3184 - 322
2123GLUGLUWW0 - 3184 - 322
1124ASNASNRR1 - 1721 - 172
2124ASNASNTT1 - 1721 - 172
1125ASNASNRR1 - 1721 - 172
2125ASNASNVV1 - 1721 - 172
1126ASNASNRR1 - 1721 - 172
2126ASNASNXX1 - 1721 - 172
1127GLUGLUSS0 - 3184 - 322
2127GLUGLUUU0 - 3184 - 322
1128GLUGLUSS0 - 3184 - 322
2128GLUGLUWW0 - 3184 - 322
1129ASNASNTT1 - 1721 - 172
2129ASNASNVV1 - 1721 - 172
1130ASNASNTT1 - 1721 - 172
2130ASNASNXX1 - 1721 - 172
1131GLUGLUUU0 - 3184 - 322
2131GLUGLUWW0 - 3184 - 322
1132ASNASNVV1 - 1721 - 172
2132ASNASNXX1 - 1721 - 172

NCS ensembles :
ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132

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Components

#1: Protein
Hemagglutinin HA1 chain


Mass: 35739.312 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Strain: A/Jiangxi-Donghu/346/2013 / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: A0A0J9X252*PLUS
#2: Protein
Hemagglutinin HA2 chain


Mass: 19987.896 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Strain: A/Jiangxi-Donghu/346/2013 / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: A0A0J9X253*PLUS
#3: Sugar...
ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE / N-Acetylglucosamine


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0

-
Experimental details

-
Experiment

ExperimentMethod: X-RAY DIFFRACTION

-
Sample preparation

CrystalDensity Matthews: 2.59 Å3/Da / Density % sol: 52.45 %
Crystal growTemperature: 293 K / Method: microbatch
Details: 0.2M potassium sodium tartrate and 20% (w/v) PEG 3350

-
Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
DetectorType: MARMOSAIC 325 mm CCD / Detector: CCD / Date: Jun 28, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.7→50 Å / Num. obs: 185693 / % possible obs: 100 % / Redundancy: 3.9 % / Net I/σ(I): 18.2

-
Processing

Software
NameVersionClassification
REFMAC5.8.0049refinement
HKL-2000data reduction
SCALEPACKdata scaling
PHASERphasing
RefinementResolution: 2.7→48.76 Å / Cor.coef. Fo:Fc: 0.922 / Cor.coef. Fo:Fc free: 0.913 / SU B: 48.539 / SU ML: 0.412 / Cross valid method: THROUGHOUT / ESU R Free: 0.374 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.26578 9317 5 %RANDOM
Rwork0.24328 ---
obs0.24441 176374 99.94 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 85.67 Å2
Baniso -1Baniso -2Baniso -3
1--1.32 Å20 Å2-0.04 Å2
2---1.03 Å20 Å2
3---2.35 Å2
Refinement stepCycle: LAST / Resolution: 2.7→48.76 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms45924 0 336 0 46260
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0120.01947244
X-RAY DIFFRACTIONr_bond_other_d0.0060.0243512
X-RAY DIFFRACTIONr_angle_refined_deg1.511.93763972
X-RAY DIFFRACTIONr_angle_other_deg0.976399816
X-RAY DIFFRACTIONr_dihedral_angle_1_deg7.3455868
X-RAY DIFFRACTIONr_dihedral_angle_2_deg34.03924.6152340
X-RAY DIFFRACTIONr_dihedral_angle_3_deg18.42157944
X-RAY DIFFRACTIONr_dihedral_angle_4_deg15.96315312
X-RAY DIFFRACTIONr_chiral_restr0.0840.26948
X-RAY DIFFRACTIONr_gen_planes_refined0.0080.0254828
X-RAY DIFFRACTIONr_gen_planes_other0.0050.0211364
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it2.4632.76223544
X-RAY DIFFRACTIONr_mcbond_other2.4632.76123543
X-RAY DIFFRACTIONr_mcangle_it4.0474.13329388
X-RAY DIFFRACTIONr_mcangle_other4.0474.13429389
X-RAY DIFFRACTIONr_scbond_it2.9463.03323697
X-RAY DIFFRACTIONr_scbond_other2.9463.03323697
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other4.874.42734583
X-RAY DIFFRACTIONr_long_range_B_refined7.50121.92852942
X-RAY DIFFRACTIONr_long_range_B_other7.50121.92852942
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-IDDom-IDAuth asym-IDNumberRms dev position (Å)
11A188940
12C188940
21A188920
22E188920
31A188900
32G188900
41A188460.02
42I188460.02
51A188540.02
52K188540.02
61A188660.01
62M188660.01
71A188210.01
72O188210.01
81A188520.01
82Q188520.01
91A188460.01
92S188460.01
101A188510.01
102U188510.01
111A188510.02
112W188510.02
121B92420
122D92420
131B92430
132F92430
141B92430
142H92430
151B91840.03
152J91840.03
161B91880.03
162L91880.03
171B92290
172N92290
181B92360.01
182P92360.01
191B92380
192R92380
201B92370
202T92370
211B92390.01
212V92390.01
221B92270
222X92270
231C188980
232E188980
241C188910
242G188910
251C188500.02
252I188500.02
261C188590.02
262K188590.02
271C188710.01
272M188710.01
281C188250.01
282O188250.01
291C188570.01
292Q188570.01
301C188520.01
302S188520.01
311C188560.01
312U188560.01
321C188570.02
322W188570.02
331D92430
332F92430
341D92410
342H92410
351D91830.03
352J91830.03
361D91850.03
362L91850.03
371D92280
372N92280
381D92350.01
382P92350.01
391D92370.01
392R92370.01
401D92360.01
402T92360.01
411D92370.01
412V92370.01
421D92260
422X92260
431E188900
432G188900
441E188450.02
442I188450.02
451E188540.02
452K188540.02
461E188660.01
462M188660.01
471E188240.01
472O188240.01
481E188560.01
482Q188560.01
491E188500.01
492S188500.01
501E188560.01
502U188560.01
511E188510.02
512W188510.02
521F92420
522H92420
531F91860.03
532J91860.03
541F91880.03
542L91880.03
551F92300
552N92300
561F92360.01
562P92360.01
571F92370.01
572R92370.01
581F92360.01
582T92360.01
591F92390.01
592V92390.01
601F92280
602X92280
611G188490.02
612I188490.02
621G188560.02
622K188560.02
631G188680.01
632M188680.01
641G188220.01
642O188220.01
651G188550.01
652Q188550.01
661G188480.01
662S188480.01
671G188530.01
672U188530.01
681G188530.02
682W188530.02
691H91820.03
692J91820.03
701H91860.03
702L91860.03
711H92270
712N92270
721H92340.01
722P92340.01
731H92360.01
732R92360.01
741H92350.01
742T92350.01
751H92360.01
752V92360.01
761H92250
762X92250
771I188600.02
772K188600.02
781I188730.02
782M188730.02
791I188260.02
792O188260.02
801I188370.02
802Q188370.02
811I188370.02
812S188370.02
821I188400.02
822U188400.02
831I188600.02
832W188600.02
841J92190
842L92190
851J91900.03
852N91900.03
861J91860.03
862P91860.03
871J91860.03
872R91860.03
881J91830.03
882T91830.03
891J91870.03
892V91870.03
901J91900.03
902X91900.03
911K188810.01
912M188810.01
921K188220.01
922O188220.01
931K188550.01
932Q188550.01
941K188500.01
942S188500.01
951K188540.01
952U188540.01
961K188740
962W188740
971L91930.03
972N91930.03
981L91870.03
982P91870.03
991L91870.03
992R91870.03
1001L91850.03
1002T91850.03
1011L91880.03
1012V91880.03
1021L91920.03
1022X91920.03
1031M188290.02
1032O188290.02
1041M188570.01
1042Q188570.01
1051M188550.01
1052S188550.01
1061M188590.01
1062U188590.01
1071M188790.01
1072W188790.01
1081N92290
1082P92290
1091N92290
1092R92290
1101N92270
1102T92270
1111N92300
1112V92300
1121N92330
1122X92330
1131O188470.01
1132Q188470.01
1141O188450.01
1142S188450.01
1151O188470.01
1152U188470.01
1161O188240.01
1162W188240.01
1171P92530
1172R92530
1181P92520
1182T92520
1191P92530
1192V92530
1201P92260
1202X92260
1211Q188720
1212S188720
1221Q188780
1222U188780
1231Q188490.01
1232W188490.01
1241R92530
1242T92530
1251R92560
1252V92560
1261R92270
1262X92270
1271S188790
1272U188790
1281S188510.01
1282W188510.01
1291T92530
1292V92530
1301T92250
1302X92250
1311U188540.01
1312W188540.01
1321V92280
1322X92280
LS refinement shellResolution: 2.7→2.77 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.381 737 -
Rwork0.374 12908 -
obs--100 %
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
10.60870.1852-0.11031.9347-1.14340.6862-0.08820.1718-0.08180.0280.0136-0.17330.0413-0.04940.07470.626-0.0029-0.00150.45210.10020.334629.8948-6.773472.3119
21.6901-0.18870.41662.2048-2.15632.4065-0.73871.08280.20070.32850.85970.1185-0.0734-0.7313-0.1210.7743-0.3357-0.03641.49380.56660.449823.637637.873747.2517
31.6795-0.261-1.02780.57450.16090.6420.029-0.0247-0.1608-0.1671-0.09070.094-0.0634-0.04930.06170.4329-0.00330.12740.65980.00950.335321.23850.9203108.8754
42.48620.3596-2.59931.6952-0.5663.02490.8426-0.35880.1054-1.0246-0.7378-0.2544-0.78540.0829-0.10481.44630.30240.61440.80240.03680.495565.864157.182683.8329
51.6775-0.25690.99610.5447-0.15680.60280.0184-0.03870.1453-0.1671-0.0732-0.09040.05150.04080.05480.4355-0.0054-0.12140.6558-0.01040.339787.52261.906135.745
62.53540.32362.5811.53270.53362.93380.8531-0.3119-0.1194-0.9355-0.70830.20620.7715-0.0548-0.14471.3660.3196-0.56840.7672-0.05840.461442.8878-4.355510.6934
70.55640.18180.10151.8581.12380.694-0.09920.15410.08390.0230.02520.1789-0.04290.06870.07410.62660.00570.02210.4499-0.10810.345278.835959.5987-0.8292
81.55210.021-0.24542.37532.21762.3578-0.58120.9698-0.22080.30930.7753-0.19370.05970.5969-0.19410.6816-0.22450.04691.1899-0.55860.442285.083614.9533-25.8865
90.7478-0.12580.51741.25481.01271.41250.13450.1045-0.01620.62530.1821-0.30140.48820.2833-0.31660.87860.1185-0.2020.3246-0.20410.31396.646544.016821.4559
101.3670.71410.63182.92361.34180.78910.12740.4283-1.11351.18490.5483-0.93270.32490.3134-0.67580.91530.3801-0.4650.4422-0.72011.36291.76083.5905-10.37
111.45860.10281.06370.752-0.5281.31970.1766-0.6846-0.3412-0.12340.13740.01750.2626-0.4874-0.31410.3014-0.1262-0.21740.92230.20620.298371.9596-15.905258.0327
122.656-0.76521.15871.1621-0.61470.67330.4969-1.1801-0.9911-0.40030.1891.04080.2855-0.3138-0.68590.4114-0.365-0.69680.92760.5131.354831.5525-11.023326.1991
131.30310.0714-0.95340.75080.5361.22280.1706-0.6410.3334-0.10460.1531-0.031-0.25120.4514-0.32370.3121-0.11380.23030.8994-0.20290.313136.834968.7288131.1614
142.6339-0.9336-1.18681.25430.77520.7310.5424-1.27581.0141-0.47690.2122-1.1139-0.33810.3718-0.75460.4546-0.38410.76180.9717-0.52191.413477.197863.872499.3507
150.5072-0.06310.02362.8438-2.10211.67390.03330.02750.06650.7973-0.327-0.6101-0.52260.08490.29370.9025-0.2155-0.39180.29460.22550.379444.704511.123594.7709
161.05960.7012-0.273.2992-2.12041.5126-0.0590.51480.22460.61810.15940.0949-0.2346-0.0326-0.10040.59810.00720.05270.44650.39830.570736.979647.87759.2913
170.4557-0.0631-0.02862.80982.03181.60480.02540.0477-0.0670.831-0.33640.65950.5363-0.08110.31090.9049-0.1950.41190.2923-0.22360.408664.043241.706821.6327
181.12660.71980.19663.10951.93821.3904-0.02550.505-0.23520.59530.118-0.09620.2087-0.0285-0.09250.59390.026-0.04050.4418-0.38850.556171.74354.9381-13.833
192.92890.07362.18430.4967-0.00861.7597-0.3253-0.82370.6456-0.04610.00850.0917-0.0747-0.53030.31680.26810.2321-0.24910.9717-0.39570.370269.647616.707958.2093
203.5874-0.65082.26481.0347-0.1831.60020.1267-0.6173-0.0681-0.4919-0.05540.2208-0.0053-0.2269-0.07130.4476-0.015-0.40350.59640.04090.527332.919.005322.7217
212.92240.1447-2.16280.4932-0.13011.7383-0.326-0.7988-0.6582-0.04720.0096-0.0660.06420.5160.31640.27350.21690.27320.96080.38960.389639.143136.1119131.3416
223.2918-0.7182-2.05530.99080.28241.44450.1574-0.65140.0407-0.5078-0.0766-0.215-0.03670.2443-0.08070.4709-0.00260.43420.616-0.02590.576575.866743.836395.8695
230.7671-0.117-0.55341.2881-0.96361.33240.1480.09360.01920.63140.17070.3248-0.4751-0.2578-0.31870.86720.09980.21610.32770.19060.318212.1038.806594.5922
241.31910.5568-0.55423.6652-1.84011.09110.12650.37811.00411.01690.52870.9392-0.2826-0.3125-0.65520.8170.31340.45050.36540.6331.229416.952649.233662.7618
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A0 - 401
2X-RAY DIFFRACTION2B1 - 301
3X-RAY DIFFRACTION3C0 - 401
4X-RAY DIFFRACTION4D1 - 301
5X-RAY DIFFRACTION5E0 - 401
6X-RAY DIFFRACTION6F1 - 301
7X-RAY DIFFRACTION7G0 - 401
8X-RAY DIFFRACTION8H1 - 301
9X-RAY DIFFRACTION9I0 - 401
10X-RAY DIFFRACTION10J1 - 301
11X-RAY DIFFRACTION11K0 - 401
12X-RAY DIFFRACTION12L1 - 301
13X-RAY DIFFRACTION13M0 - 401
14X-RAY DIFFRACTION14N1 - 301
15X-RAY DIFFRACTION15O0 - 401
16X-RAY DIFFRACTION16P1 - 301
17X-RAY DIFFRACTION17Q0 - 401
18X-RAY DIFFRACTION18R1 - 301
19X-RAY DIFFRACTION19S0 - 401
20X-RAY DIFFRACTION20T1 - 301
21X-RAY DIFFRACTION21U0 - 401
22X-RAY DIFFRACTION22V1 - 301
23X-RAY DIFFRACTION23W0 - 401
24X-RAY DIFFRACTION24X1 - 301

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