Structure of PDB 4h9t Chain B Binding Site BS03

Receptor Information

>4h9t Chain B (length=319) Species: 235909 (Geobacillus kaustophilus HTA426)

EMVETVCGPVPVEQLGKTLIHEHFLFGYPGFQGDVTRGTFREDESLRVAV
EAAEKMKRHGIQTVVDPTPNDCGRNPAFLRRVAEETGLNIICATGYYYAP
PYFQFRRLLGTAEDDIYDMFMAELTEGIADTGIKAGVIKLASSKGRITEY
EKMFFRAAARAQKETGAVIITHTQEGTMGPEQAAYLLEHGADPKKIVIGH
MCGNTDPDYHRKTLAYGVYIAFDRFGIQGMVGAPTDEERVRTLLALLRDG
YEKQIMLSHNTVNVWLGRPFTLPEPFAEMMKNWHVEHLFVNIIPALKNEG
IRDEVLEQMFIGNPAALFS

Ligand information

• Ligand ID: HL4
• InChI: InChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
• InChIKey: VFFNZZXXTGXBOG-LURJTMIESA-N
• SMILES:
  CACTVS 3.370
  OpenEye OEToolkits 1.7.0: CCCC(=O)N[C@H]1CCOC1=O
  OpenEye OEToolkits 1.7.0: CCCC(=O)NC1CCOC1=O
  ACDLabs 12.01: O=C1OCCC1NC(=O)CCC
  CACTVS 3.370: CCCC(=O)N[CH]1CCOC1=O
• Formula: C8 H13 N O3
• Name: N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide;
  N-butyryl-L-homoserine lactone
• ChEMBL: CHEMBL207316
• ZINC: ZINC000004102230
• PDB chain: 4h9t Chain B Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4h9t Structural evidence of a productive active site architecture for an evolved quorum-quenching GKL lactonase.
• Resolution: 2.097 Å
• Binding residue (original residue number in PDB): H25 Y30 M236 N266 W271
• Binding residue (residue number reindexed from 1): H23 Y28 M230 N260 W265
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H23 H25 K145 H178 H206 G209 R230 N266
• Catalytic site (residue number reindexed from 1): H21 H23 K139 H172 H200 G203 R224 N260
• Enzyme Commision number: 3.5.-.-

Gene Ontology

Molecular Function

• GO:0008270 zinc ion binding
• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0009056 catabolic process

External links

• PDB: RCSB:4h9t, PDBe:4h9t, PDBj:4h9t
• PDBsum: 4h9t
• PubMed: 23461395
• UniProt: Q5KZU5