SMTL ID : 6yo3.1

LecA from Pseudomonas aeruginosa in complex with a catechol CAS no. 67984-81-0

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.84 Å

Oligo State

homo-tetramer

Ligands

4 x CA: CALCIUM ION(Non-covalent)

CA.1: 6 residues within 4Å: Chain A: Y.36, D.100, T.104, N.107, N.108 Ligands: P3K.2 3 PLIP interactions: 3 interactions with chain A Metal complexes: A:Y.36, A:D.100, A:T.104 CA.3: 6 residues within 4Å: Chain B: Y.36, D.100, T.104, N.107, N.108 Ligands: EDO.5 3 PLIP interactions: 3 interactions with chain B Metal complexes: B:Y.36, B:D.100, B:T.104 CA.6: 6 residues within 4Å: Chain C: Y.36, D.100, T.104, N.107, N.108 Ligands: P3K.7 3 PLIP interactions: 3 interactions with chain C Metal complexes: C:Y.36, C:D.100, C:T.104 CA.10: 6 residues within 4Å: Chain D: Y.36, D.100, T.104, N.107, N.108 Ligands: EDO.11 3 PLIP interactions: 3 interactions with chain D Metal complexes: D:Y.36, D:D.100, D:T.104

2 x P3K: 2,3-bis(oxidanyl)benzenecarbonitrile(Non-covalent)

P3K.2: 9 residues within 4Å: Chain A: Y.36, H.50, Q.53, C.62, D.100, V.101, T.104, N.107 Ligands: CA.1 4 PLIP interactions: 4 interactions with chain A Hydrogen bonds: A:D.100, A:T.104, A:N.107 Water bridges: A:H.50 P3K.7: 9 residues within 4Å: Chain C: Y.36, H.50, Q.53, C.62, D.100, V.101, T.104, N.107 Ligands: CA.6 6 PLIP interactions: 6 interactions with chain C Hydrogen bonds: C:D.100, C:T.104, C:T.104, C:N.107 Water bridges: C:T.104, C:N.107

1 x P6G: HEXAETHYLENE GLYCOL(Non-functional Binders)

P6G.4: 6 residues within 4Å: Chain B: E.11, A.12, K.68, G.70, N.71, I.97 1 PLIP interactions: 1 interactions with chain B Hydrogen bonds: B:K.68

2 x EDO: 1,2-ETHANEDIOL(Non-functional Binders)

EDO.5: 5 residues within 4Å: Chain B: Y.36, D.100, T.104, N.107 Ligands: CA.3 5 PLIP interactions: 5 interactions with chain B Hydrogen bonds: B:D.100, B:T.104, B:N.107 Water bridges: B:T.104, B:N.107 EDO.11: 5 residues within 4Å: Chain D: Y.36, D.100, T.104, N.107 Ligands: CA.10 3 PLIP interactions: 3 interactions with chain D Hydrogen bonds: D:D.100, D:T.104, D:N.107

1 x PG4: TETRAETHYLENE GLYCOL(Non-functional Binders)

PG4.8: 4 residues within 4Å: Chain C: H.58, D.59, A.60, F.61 No protein-ligand interaction detected (PLIP)

1 x PGE: TRIETHYLENE GLYCOL(Non-functional Binders)

PGE.9: 0 residues within 4Å: (No contacts) No protein-ligand interaction detected (PLIP)

Links

RCSB   PDBe   PDBe-KB   PDBj   PDBsum   CATH   PLIP

Citation

Kuhaudomlarp, S. et al., Non-Carbohydrate Glycomimetics as Inhibitors of Calcium(II)-Binding Lectins. Angew.Chem.Int.Ed.Engl. (2021)

Release Date

2020-12-30

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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