Structure of PDB 1llu Chain E Binding Site BS05

Receptor Information

>1llu Chain E (length=341) Species: 287 (Pseudomonas aeruginosa)

TLPQTMKAAVVHAYGAPLRIEEVKVPLPGPGQVLVKIEASGVCHTDLHAA
EGDWPVKPPLPFIPGHEGVGYVAAVGSGVTRVKEGDRVGIPWLYTACGCC
EHCLTGWETLCESQQNTGYSVNGGYAEYVLADPNYVGILPKNVEFAEIAP
ILCAGVTVYKGLKQTNARPGQWVAISGIGGLGHVAVQYARAMGLHVAAID
IDDAKLELARKLGASLTVNARQEDPVEAIQRDIGGAHGVLVTAVSNSAFG
QAIGMARRGGTIALVGLPPGDFPTPIFDVVLKGLHIAGSIVGTRADLQEA
LDFAGEGLVKATIHPGKLDDINQILDQMRAGQIEGRIVLEM

Ligand information

• Ligand ID: EDO
• InChI: InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
• InChIKey: LYCAIKOWRPUZTN-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  CACTVS 3.341: OCCO
  OpenEye OEToolkits 1.5.0: C(CO)O
• Formula: C2 H6 O2
• Name: 1,2-ETHANEDIOL;
  ETHYLENE GLYCOL
• ChEMBL: CHEMBL457299
• ZINC: ZINC000005224354
• PDB chain: 1llu Chain E Residue 1267

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1llu The ternary complex of Pseudomonas aeruginosa alcohol dehydrogenase with NADH and ethylene glycol.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): H45 L48 D54
• Binding residue (residue number reindexed from 1): H44 L47 D53
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C44 H45 T46 H49 H67 E68 C98 C101 C104 C112 Q116 C154 T158 R337
• Catalytic site (residue number reindexed from 1): C43 H44 T45 H48 H66 E67 C97 C100 C103 C111 Q115 C153 T157 R336
• Enzyme Commision number: 1.1.1.1: alcohol dehydrogenase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0008270 zinc ion binding
• GO:0016491 oxidoreductase activity
• GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
• GO:0046872 metal ion binding

External links

• PDB: RCSB:1llu, PDBe:1llu, PDBj:1llu
• PDBsum: 1llu
• PubMed: 15152088
• UniProt: Q9HTD9