Structure of PDB 6twk Chain A Binding Site BS01

Receptor Information

>6twk Chain A (length=397) Species: 2746 (Halomonas elongata)

QVSLPFTREEYAGRLWKVRTEMASRGIDVLVISDPSNMAWLTGYDGWSFY
VHQCVLLGLEGEPVWYGRRMDANGALRTCWMDPDNITYYPDHYVQNPDMH
PMDYLAQTILPDRGWHEGVVGMEMDNYYFSAKAYQCLLRELPHARFADAN
SLVNWCRAIKSPQEIEYMRVAGKIVAGMHSRILEVIEPGLPKSKLVSEIY
RVGIEGWTSPEGKVFGGDYPAIVPMLPTGKDAAAPHLTWDDSPFREGEGT
FFEIAGVYKRYHAPMSRTVYLGRPPSEFVRAESALLEGIENGLEVAKPGN
RTADIAMALGAAMDKYGFDRGGARCGYPIGISYPPDWGERTMSLRPSDET
ILEPGMTFHFMPGLWVEDWGLEITESILITESGCETLADFPRQLFVK

Ligand information

• Ligand ID: P4B
• InChI: InChI=1S/C6H14N2O3/c1-4(9)8-5(2-3-7)6(10)11/h4-5,8-9H,2-3,7H2,1H3,(H,10,11)/t4-,5+/m0/s1
• InChIKey: WSKLDXXLKTXXMW-CRCLSJGQSA-N
• SMILES:
  CACTVS 3.385: C[C@H](O)N[C@H](CCN)C(O)=O
  OpenEye OEToolkits 2.0.7: C[C@@H](N[C@H](CCN)C(=O)O)O
  OpenEye OEToolkits 2.0.7: CC(NC(CCN)C(=O)O)O
  CACTVS 3.385: C[CH](O)N[CH](CCN)C(O)=O
• Formula: C6 H14 N2 O3
• Name: (2~{R})-4-azanyl-2-[[(1~{S})-1-oxidanylethyl]amino]butanoic acid
• PDB chain: 6twk Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6twk Degradation of the microbial stress protectants and chemical chaperones ectoine and hydroxyectoine by a bacterial hydrolase-deacetylase complex.
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): H238 E255 R326 Y329 D338 W339
• Binding residue (residue number reindexed from 1): H236 E253 R324 Y327 D336 W337
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 3.5.4.44: ectoine hydrolase.

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity
• GO:0016812 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides

Biological Process

• GO:0042400 ectoine catabolic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:6twk, PDBe:6twk, PDBj:6twk
• PDBsum: 6twk
• PubMed: 32404365
• UniProt: E1V7W1|DOEA_HALED Ectoine hydrolase (Gene Name=doeA)