SMTL ID : 4hmg.1

REFINEMENT OF THE INFLUENZA VIRUS HEMAGGLUTININ BY SIMULATED ANNEALING

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 3.00 Å

Oligo State

hetero-3-3-mer

Ligands

3 x NAG- NAG- MAN: alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose(Non-covalent)(Post Translational Modification)

NAG-NAG-MAN.1: 5 residues within 4Å: Chain A: N.165, T.167 Chain E: S.219, P.221, W.222 1 PLIP interactions: 1 interactions with chain E Hydrogen bonds: E:W.222 NAG-NAG-MAN.2: 5 residues within 4Å: Chain A: S.219, P.221, W.222 Chain C: N.165, T.167 1 PLIP interactions: 1 interactions with chain A Hydrogen bonds: A:W.222 NAG-NAG-MAN.3: 5 residues within 4Å: Chain C: S.219, P.221, W.222 Chain E: N.165, T.167 1 PLIP interactions: 1 interactions with chain C Hydrogen bonds: C:W.222

3 x SIA: N-acetyl-alpha-neuraminic acid(Post Translational Modification)

SIA.4: 11 residues within 4Å: Chain A: Y.98, G.134, G.135, S.136, N.137, W.153, H.183, E.190, L.194, Q.226, S.228 6 PLIP interactions: 6 interactions with chain A Hydrophobic interactions: A:W.153 Hydrogen bonds: A:G.135, A:N.137, A:E.190, A:Q.226, A:S.228 SIA.9: 11 residues within 4Å: Chain C: Y.98, G.134, G.135, S.136, N.137, W.153, H.183, E.190, L.194, Q.226, S.228 7 PLIP interactions: 7 interactions with chain C Hydrophobic interactions: C:W.153 Hydrogen bonds: C:Y.98, C:G.135, C:N.137, C:E.190, C:Q.226, C:S.228 SIA.14: 11 residues within 4Å: Chain E: Y.98, G.134, G.135, S.136, N.137, W.153, H.183, E.190, L.194, Q.226, S.228 7 PLIP interactions: 7 interactions with chain E Hydrophobic interactions: E:W.153 Hydrogen bonds: E:Y.98, E:G.135, E:N.137, E:E.190, E:Q.226, E:S.228

12 x NAG: 2-acetamido-2-deoxy-beta-D-glucopyranose(Post Translational Modification)(Non-covalent)

NAG.5: 4 residues within 4Å: Chain A: N.38, T.40, T.318 Chain B: L.52 1 PLIP interactions: 1 interactions with chain A Hydrogen bonds: A:N.38 NAG.6: 3 residues within 4Å: Chain A: Q.80, N.81, F.120 No protein-ligand interaction detected (PLIP) NAG.7: 3 residues within 4Å: Chain A: S.45, N.285, V.297 4 PLIP interactions: 4 interactions with chain A Hydrophobic interactions: A:V.297 Hydrogen bonds: A:N.285, A:V.297, A:N.298 NAG.8: 5 residues within 4Å: Chain B: A.147, E.150, S.151, N.154, T.156 2 PLIP interactions: 2 interactions with chain B Hydrophobic interactions: B:T.156 Hydrogen bonds: B:E.150 NAG.10: 4 residues within 4Å: Chain C: N.38, T.40, T.318 Chain D: L.52 1 PLIP interactions: 1 interactions with chain C Hydrogen bonds: C:N.38 NAG.11: 3 residues within 4Å: Chain C: Q.80, N.81, F.120 No protein-ligand interaction detected (PLIP) NAG.12: 3 residues within 4Å: Chain C: S.45, N.285, V.297 4 PLIP interactions: 4 interactions with chain C Hydrophobic interactions: C:V.297 Hydrogen bonds: C:N.285, C:V.297, C:N.298 NAG.13: 5 residues within 4Å: Chain D: A.147, E.150, S.151, N.154, T.156 3 PLIP interactions: 3 interactions with chain D Hydrophobic interactions: D:T.156 Hydrogen bonds: D:E.150, D:T.156 NAG.15: 4 residues within 4Å: Chain E: N.38, T.40, T.318 Chain F: L.52 2 PLIP interactions: 2 interactions with chain E Hydrogen bonds: E:N.38, E:T.318 NAG.16: 3 residues within 4Å: Chain E: Q.80, N.81, F.120 No protein-ligand interaction detected (PLIP) NAG.17: 3 residues within 4Å: Chain E: S.45, N.285, V.297 4 PLIP interactions: 4 interactions with chain E Hydrophobic interactions: E:V.297 Hydrogen bonds: E:N.285, E:V.297, E:N.298 NAG.18: 5 residues within 4Å: Chain F: A.147, E.150, S.151, N.154, T.156 2 PLIP interactions: 2 interactions with chain F Hydrophobic interactions: F:T.156 Hydrogen bonds: F:T.156

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Weis, W.I. et al., Refinement of the influenza virus hemagglutinin by simulated annealing. J.Mol.Biol. (1990)

Release Date

1991-01-15

Peptides

HEMAGGLUTININ, CHAIN HA1: ACE
HEMAGGLUTININ, CHAIN HA1: BDF

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

C
C

E
E

B
B

D
D

F
F

HEMAGGLUTININ, CHAIN HA1

HEMAGGLUTININ, CHAIN HA1

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