Structure of PDB 3sys Chain A Binding Site BS08

Receptor Information

>3sys Chain A (length=374) Species: 287 (Pseudomonas aeruginosa)

GFLEDAKTDLVLRNYYFNRDFLVDEWAQGFILKFSSGYTPGTVGVGLDAI
GLFGVKLNSNSELLPLHDDGRAADNYGRVGVAAKLRVSASELKIGEMLPD
IPLLRYDDGRLLPQTFRGFAVVSRELPGLALQAGRFDAVSLRNSADMQDL
SAWSAPTQKSDGFNYAGAEYRFNRERTQLGLWHGQLEDVYRQSYANLLHK
QRVGDWTLGANLGLFVDRDDGAARAGEIDSHTVYGLFSAGIGLHTFYLGL
QKVGGDSGWQSVYGSSGRSMGNDMFNGNFTNADERSWQVRYDYDFVGLGW
PGLIGMVRYGHGSNATTKAGSGGKEWERDVELGYTVQSGPLARLNVRLNH
ASNRRSFNSDFDQTRLVVSYPLSW

Ligand information

• Ligand ID: VNL
• InChI: InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1
• InChIKey: WKOLLVMJNQIZCI-UHFFFAOYSA-M
• SMILES:
  ACDLabs 12.01: [O-]C(=O)c1cc(OC)c(O)cc1
  OpenEye OEToolkits 1.7.0: COc1cc(ccc1O)C(=O)[O-]
  CACTVS 3.370: COc1cc(ccc1O)C([O-])=O
• Formula: C8 H7 O4
• Name: 4-HYDROXY-3-METHOXYBENZOATE;
  vanillate
• DrugBank: DB02130
• PDB chain: 3sys Chain A Residue 414

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3sys Substrate Specificity within a Family of Outer Membrane Carboxylate Channels.
• Resolution: 1.65 Å
• Binding residue (original residue number in PDB): K44 F45 D59 A60 I61 M113 L114
• Binding residue (residue number reindexed from 1): K33 F34 D48 A49 I50 M97 L98
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0015288 porin activity

Biological Process

• GO:0055085 transmembrane transport

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:3sys, PDBe:3sys, PDBj:3sys
• PDBsum: 3sys
• PubMed: 22272184
• UniProt: Q9HUR5