SMTL ID : 2wgu.1

Structure of human adenovirus serotype 37 fibre head in complex with a sialic acid derivative, O-Methyl 5-N- methoxycarbonyl -3,5-dideoxy- D-glycero-a-D-galacto-2-nonulopyranosylonic acid

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.80 Å

Oligo State

homo-trimer

Ligands

3 x 42D: 3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid

42D.1: 10 residues within 4Å: Chain A: Y.141, P.146, D.147, P.149, K.174 Chain B: Y.137, G.138, T.139, V.151, S.173 4 PLIP interactions: 4 interactions with chain A Hydrogen bonds: A:P.146, A:P.146 Water bridges: A:K.174 Salt bridges: A:K.174 42D.3: 7 residues within 4Å: Chain B: Y.141, P.146, D.147, P.149, K.174 Chain C: Y.137, V.151 3 PLIP interactions: 3 interactions with chain B Hydrogen bonds: B:P.146 Water bridges: B:K.174 Salt bridges: B:K.174 42D.5: 8 residues within 4Å: Chain A: Y.137, V.151, S.173 Chain C: Y.141, P.146, D.147, P.149, K.174 5 PLIP interactions: 5 interactions with chain C Hydrogen bonds: C:P.146 Water bridges: C:Y.141, C:K.174, C:K.174 Salt bridges: C:K.174

3 x ZN: ZINC ION(Non-covalent)

ZN.2: 1 residues within 4Å: Chain C: H.60 3 PLIP interactions: 1 interactions with chain C, 2 Ligand-Water interactions Metal complexes: C:H.60, H2O.1, H2O.1 ZN.4: 2 residues within 4Å: Chain A: H.60, E.180 4 PLIP interactions: 2 interactions with chain A, 2 Ligand-Water interactions Metal complexes: A:H.60, A:E.180, H2O.9, H2O.9 ZN.6: 2 residues within 4Å: Chain B: H.60, E.180 4 PLIP interactions: 2 interactions with chain B, 2 Ligand-Water interactions Metal complexes: B:H.60, B:E.180, H2O.10, H2O.17

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Johansson, S. et al., Design, Synthesis, and Evaluation of N-Acyl Modified Sialic Acids as Inhibitors of Adenoviruses Causing Epidemic Keratoconjunctivitis. J.Med.Chem. (2009)

Release Date

2009-11-24

Peptides

FIBER PROTEIN: ABC

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
B

C
C

FIBER PROTEIN

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