Structure of PDB 4h9x Chain A Binding Site BS03

Receptor Information
>4h9x Chain A (length=318) Species: 235909 (Geobacillus kaustophilus HTA426) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMVETVCGPVPVEQLGKTLIHEHFLFGYPGFQGDVTRGTFREDESLRVAV
EAAEKMKRHGIQTVVDPTPNDCGRNPAFLRRVAEETGLNIICATGYYYPP
YFQFRRLLGTAEDDIYDMFMAELTEGIADTGIKAGVIKLASSKGRITEYE
KMFFRAAARAQKETGAVIITHTQEGTMGPEQAAYLLEHGADPKKIVIGHM
CGNTDPDYHRKTLAYGVYIAFDCFGIQGMVGAPTDEERVRTLLALLRDGY
EKQIMLSHNTVNVWLGRPFTLPEPFAEMMKNWHVEHLFVNIIPALKNEGI
RDEVLEQMFIGNPAALFS
Ligand information
Ligand IDHL4
InChIInChI=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
InChIKeyVFFNZZXXTGXBOG-LURJTMIESA-N
SMILES
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.0		CCCC(=O)N[C@H]1CCOC1=O
OpenEye OEToolkits 1.7.0CCCC(=O)NC1CCOC1=O
ACDLabs 12.01O=C1OCCC1NC(=O)CCC
CACTVS 3.370CCCC(=O)N[CH]1CCOC1=O
FormulaC8 H13 N O3
NameN-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide;
N-butyryl-L-homoserine lactone
ChEMBLCHEMBL207316
DrugBank
ZINCZINC000004102230
PDB chain4h9x Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4h9x Structural evidence of a productive active site architecture for an evolved quorum-quenching GKL lactonase.
Resolution2.201 Å
Binding residue
(original residue number in PDB)		H25 Y30 N266 V268
Binding residue
(residue number reindexed from 1)		H23 Y28 N259 V261
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H23 H25 K145 H178 H206 G209 C230 N266
Catalytic site (residue number reindexed from 1) H21 H23 K138 H171 H199 G202 C223 N259
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4h9x, PDBe:4h9x, PDBj:4h9x
PDBsum4h9x
PubMed23461395
UniProtQ5KZU5

[Back to BioLiP]