SMTL ID : 4xqa.1

CRYSTAL STRUCTURE OF AD37 FIBER KNOB IN COMPLEX WITH TRIVALENT SIALIC ACID INHIBITOR ME0462

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.41 Å

Oligo State

homo-trimer

Ligands

4 x ACT: ACETATE ION(Non-functional Binders)

ACT.1: 3 residues within 4Å: Chain A: I.27, K.58, Y.59 2 PLIP interactions: 2 interactions with chain A Hydrogen bonds: A:Y.59 Salt bridges: A:K.58 ACT.3: 2 residues within 4Å: Chain A: K.65, E.177 1 PLIP interactions: 1 interactions with chain A Salt bridges: A:K.65 ACT.5: 3 residues within 4Å: Chain B: I.27, K.58, Y.59 2 PLIP interactions: 2 interactions with chain B Hydrogen bonds: B:Y.59 Salt bridges: B:K.58 ACT.7: 3 residues within 4Å: Chain C: I.27, K.58, Y.59 1 PLIP interactions: 1 interactions with chain C Salt bridges: C:K.58

3 x ZN: ZINC ION(Non-covalent)

ZN.2: 2 residues within 4Å: Chain A: H.60, E.180 3 PLIP interactions: 2 interactions with chain A, 1 Ligand-Water interactions Metal complexes: A:H.60, A:E.180, H2O.1 ZN.6: 2 residues within 4Å: Chain B: H.60, E.180 2 PLIP interactions: 2 interactions with chain B Metal complexes: B:H.60, B:E.180 ZN.8: 1 residues within 4Å: Chain C: H.60 1 PLIP interactions: 1 interactions with chain C Metal complexes: C:H.60

1 x 423: (1-{2-[bis(2-{4-[({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)methyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)methyl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosidonic acid(Non-covalent)

423.4: 24 residues within 4Å: Chain A: Y.137, Y.141, P.146, D.147, P.149, V.151, S.173, K.174 Chain B: Y.137, Y.141, P.146, D.147, P.149, V.151, S.173, K.174 Chain C: Y.137, Y.141, P.146, D.147, P.149, V.151, S.173, K.174 34 PLIP interactions: 13 interactions with chain C, 11 interactions with chain A, 10 interactions with chain B Hydrophobic interactions: C:Y.137, C:Y.141, C:P.146, C:V.151, A:Y.137, A:Y.141, A:P.146, B:Y.137, B:Y.141, B:P.146, B:V.151 Hydrogen bonds: C:P.146, C:P.146, C:S.173, A:P.146, B:Y.141, B:P.146, B:S.173 Water bridges: C:T.139, C:Y.141, C:S.173, C:K.174, C:K.174, A:T.139, A:Y.141, A:S.173, A:S.173, A:S.173, A:S.173, B:T.139, B:W.172 Salt bridges: C:K.174, A:K.174, B:K.174

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Caraballo, R. et al., Triazole linker-based trivalent sialic acid inhibitors of adenovirus type 37 infection of human corneal epithelial cells. Org.Biomol.Chem. (2015)

Release Date

2015-07-29

Peptides

Fiber: ABC

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
B

C
C

Fiber

Related Entries With Identical Sequence