Structure of PDB 4h9t Chain A Binding Site BS03
Receptor Information
>4h9t Chain A (length=319) Species:
235909
(Geobacillus kaustophilus HTA426) [
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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
Software
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
DrugBank
ZINC
ZINC000004102230
PDB chain
4h9t Chain A Residue 403 [
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Receptor-Ligand Complex Structure
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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)
Y30 V268 W271 L278 W289
Binding residue
(residue number reindexed from 1)
Y28 V262 W265 L272 W283
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
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Molecular Function
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Biological Process
External links
PDB
RCSB:4h9t
,
PDBe:4h9t
,
PDBj:4h9t
PDBsum
4h9t
PubMed
23461395
UniProt
Q5KZU5
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