Structure of PDB 4ia6 Chain A Binding Site BS01

Receptor Information
>4ia6 Chain A (length=579) Species: 272621 (Lactobacillus acidophilus NCFM) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYYSNGNYEAFADPKKPAGVDKKSAYIIGSGLAGLSTAVFLVRDAQMKGE
NIHILEELPVAGFVVRGGREMENHFECLWDMYRSIPSLEVPGASYLDEYY
WLDKEDPNSSNCRLIYNRGDRLPSDGQYGLGKCANEIVKLIMTPEKEIEG
QTIEEFFSDEFFKTNFWTYWSTMFAFEKWHSLAEMRRYAMRFIHHIDGLP
DFTALKFNKYNQYESMVKPLLAYLKDHGVQFEYDCHVKNVEVDHEGDSKI
AKKIVMTQNGKDKEIDLTHNDIVFVTNGSITESSTYGDQNTPAPITNAKG
DSWKLWENLAKQDPAFGHPDVFCENLPERSWFVSATATLENKKLAPYFER
LTKRSLYDGKVNTGGIITIVDSNWELSFTIHRQPHFKSQNPDQIVVWIYA
LYSDTEGNYIKKRIVDCTGKEIAEELLYHLGVPESQISELASEENMNTVP
VYMPYITSYFMPRRDGDRPDVVPEGSINLAFIGNFAESPTRDTVFTTEYS
VRTAMEAVYTLLNVDRGVPEVFDSIYDIRQLLRAMYYMSDKKKLADQDMP
LPEKLAVKTGMRKIKKTWVEELLKEANLV
Ligand information
Ligand IDEIC
InChIInChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
InChIKeyOYHQOLUKZRVURQ-HZJYTTRNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCC=CCC=CCCCCCCCC(O)=O
CACTVS 3.341CCCCC/C=C\C\C=C/CCCCCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCC\C=C/C\C=C/CCCCCCCC(=O)O
OpenEye OEToolkits 1.5.0CCCCCC=CCC=CCCCCCCCC(=O)O
ACDLabs 10.04O=C(O)CCCCCCC\C=C/C\C=C/CCCCC
FormulaC18 H32 O2
NameLINOLEIC ACID;
9,12-LINOLEIC ACID
ChEMBLCHEMBL267476
DrugBankDB14104
ZINCZINC000004474613
PDB chain4ia6 Chain A Residue 608 [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]
PDB4ia6 Crystal structure analysis of a fatty acid double-bond hydratase from Lactobacillus acidophilus
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I153 M154 M547 M550
Binding residue
(residue number reindexed from 1)		I141 M142 M535 M538
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0050151 oleate hydratase activity
GO:0071949 FAD binding
Biological Process
GO:0006631 fatty acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ia6, PDBe:4ia6, PDBj:4ia6
PDBsum4ia6
PubMed23519674
UniProtQ5FL96

[Back to BioLiP]