SMTL ID : 4cqr.1

H5 (VN1194) Ser227Asn/Gln196Arg Mutant Haemagglutinin in Complex with Human Receptor Analogue 6'SLN

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 2.45 Å

Oligo State

hetero-3-3-mer

Ligands

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

NAG-NAG.1: 2 residues within 4Å: Chain A: K.22, N.23 No protein-ligand interaction detected (PLIP) NAG-NAG.8: 2 residues within 4Å: Chain C: K.22, N.23 No protein-ligand interaction detected (PLIP) NAG-NAG.15: 2 residues within 4Å: Chain E: K.22, N.23 No protein-ligand interaction detected (PLIP)

3 x NAG- NAG- BMA- BMA- MAN: beta-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose(Post Translational Modification)

NAG-NAG-BMA-BMA-MAN.2: 4 residues within 4Å: Chain A: N.165, N.236, A.238 Chain C: S.217 2 PLIP interactions: 2 interactions with chain A Hydrogen bonds: A:N.236, A:N.236 NAG-NAG-BMA-BMA-MAN.9: 4 residues within 4Å: Chain C: N.165, N.236, A.238 Chain E: S.217 2 PLIP interactions: 2 interactions with chain C Hydrogen bonds: C:N.236, C:N.236 NAG-NAG-BMA-BMA-MAN.16: 4 residues within 4Å: Chain A: S.217 Chain E: N.165, N.236, A.238 2 PLIP interactions: 2 interactions with chain E Hydrogen bonds: E:N.236, E:N.236

3 x GAL- SIA: N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose(Non-functional Binders)(Non-covalent)(Post Translational Modification)

GAL-SIA.3: 15 residues within 4Å: Chain A: Y.91, L.129, G.130, V.131, S.132, S.133, W.149, I.151, H.179, E.186, L.190, K.218, G.221, Q.222, G.224 8 PLIP interactions: 8 interactions with chain A Hydrogen bonds: A:K.218, A:K.218, A:V.131, A:S.133, A:H.179, A:Q.222, A:Q.222, A:G.224 Hydrophobic interactions: A:W.149, A:I.151 GAL-SIA.10: 15 residues within 4Å: Chain C: Y.91, L.129, G.130, V.131, S.132, S.133, W.149, I.151, H.179, E.186, L.190, K.218, G.221, Q.222, G.224 8 PLIP interactions: 8 interactions with chain C Hydrogen bonds: C:K.218, C:K.218, C:V.131, C:S.133, C:H.179, C:Q.222, C:Q.222, C:G.224 Hydrophobic interactions: C:W.149, C:I.151 GAL-SIA.17: 15 residues within 4Å: Chain E: Y.91, L.129, G.130, V.131, S.132, S.133, W.149, I.151, H.179, E.186, L.190, K.218, G.221, Q.222, G.224 8 PLIP interactions: 8 interactions with chain E Hydrogen bonds: E:K.218, E:K.218, E:V.131, E:S.133, E:H.179, E:Q.222, E:Q.222, E:G.224 Hydrophobic interactions: E:W.149, E:I.151

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

NAG-NAG-BMA.4: 3 residues within 4Å: Chain B: E.147, E.150, N.154 No protein-ligand interaction detected (PLIP) NAG-NAG-BMA.11: 3 residues within 4Å: Chain D: E.147, E.150, N.154 No protein-ligand interaction detected (PLIP) NAG-NAG-BMA.18: 3 residues within 4Å: Chain F: E.147, E.150, N.154 No protein-ligand interaction detected (PLIP)

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

NAG.5: 1 residues within 4Å: Chain A: N.11 1 PLIP interactions: 1 interactions with chain A Hydrogen bonds: A:N.11 NAG.6: 1 residues within 4Å: Chain A: N.286 No protein-ligand interaction detected (PLIP) NAG.12: 1 residues within 4Å: Chain C: N.11 1 PLIP interactions: 1 interactions with chain C Hydrogen bonds: C:N.11 NAG.13: 1 residues within 4Å: Chain C: N.286 No protein-ligand interaction detected (PLIP) NAG.19: 1 residues within 4Å: Chain E: N.11 1 PLIP interactions: 1 interactions with chain E Hydrogen bonds: E:N.11 NAG.20: 1 residues within 4Å: Chain E: N.286 No protein-ligand interaction detected (PLIP)

3 x MPO: 3[N-MORPHOLINO]PROPANE SULFONIC ACID(Non-functional Binders)

MPO.7: 6 residues within 4Å: Chain A: C.4 Chain B: W.14, H.25, Y.34, N.135, C.137 4 PLIP interactions: 4 interactions with chain B Hydrophobic interactions: B:W.14 Hydrogen bonds: B:Y.34, B:N.135 Salt bridges: B:H.25 MPO.14: 6 residues within 4Å: Chain C: C.4 Chain D: W.14, H.25, Y.34, N.135, C.137 4 PLIP interactions: 4 interactions with chain D Hydrophobic interactions: D:W.14 Hydrogen bonds: D:Y.34, D:N.135 Salt bridges: D:H.25 MPO.21: 6 residues within 4Å: Chain E: C.4 Chain F: W.14, H.25, Y.34, N.135, C.137 4 PLIP interactions: 4 interactions with chain F Hydrophobic interactions: F:W.14 Hydrogen bonds: F:Y.34, F:N.135 Salt bridges: F:H.25

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Xiong, X. et al., Enhanced Human Receptor Binding by H5 Haemagglutinins. Virology (2014)

Release Date

2014-05-28

Peptides

Hemagglutinin HA1: ACE
Hemagglutinin HA2: BDF

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

C
A

E
A

B
B

D
B

F
B

Hemagglutinin HA1

Hemagglutinin HA2

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