SMTL ID : 7fjh.1

LecA from Pseudomonas aeruginosa in complex with 4-Phenylbutyryl hydroxamic acid (CAS: 32153-46-1)

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.79 Å

Oligo State

homo-tetramer

Ligands

2 x 4R9: N-oxidanyl-4-phenyl-butanamide(Non-covalent)

4R9.1: 7 residues within 4Å: Chain A: Y.36, G.37, P.38, D.100, T.104, N.107 Ligands: CA.2 5 PLIP interactions: 5 interactions with chain A Hydrophobic interactions: A:P.38 Hydrogen bonds: A:T.104, A:T.104, A:N.107 Water bridges: A:H.50 4R9.5: 7 residues within 4Å: Chain D: Y.36, G.37, P.38, D.100, T.104, N.107 Ligands: CA.6 4 PLIP interactions: 4 interactions with chain D Hydrophobic interactions: D:P.38 Hydrogen bonds: D:Y.36, D:T.104, D:N.107

4 x CA: CALCIUM ION(Non-covalent)

CA.2: 6 residues within 4Å: Chain A: Y.36, D.100, T.104, N.107, N.108 Ligands: 4R9.1 3 PLIP interactions: 3 interactions with chain A Metal complexes: A:Y.36, A:D.100, A:T.104 CA.3: 5 residues within 4Å: Chain B: Y.36, D.100, T.104, N.107, N.108 3 PLIP interactions: 3 interactions with chain B Metal complexes: B:Y.36, B:D.100, B:T.104 CA.4: 5 residues within 4Å: Chain C: Y.36, D.100, T.104, N.107, N.108 3 PLIP interactions: 3 interactions with chain C Metal complexes: C:Y.36, C:D.100, C:T.104 CA.6: 6 residues within 4Å: Chain D: Y.36, D.100, T.104, N.107, N.108 Ligands: 4R9.5 3 PLIP interactions: 3 interactions with chain D Metal complexes: D:Y.36, D:D.100, D:T.104

Links

RCSB   PDBe   PDBe-KB   PDBj   PDBsum   CATH   PLIP

Citation

Shanina, E. et al., Targeting undruggable carbohydrate recognition sites through focused fragment library design. Commun Chem (2022)

Release Date

2022-06-08

Peptides

PA-I galactophilic lectin: ABCD

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
B

C
C

D
D

PA-I galactophilic lectin

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