Structure of PDB 4bc9 Chain A Binding Site BS01

Receptor Information
>4bc9 Chain A (length=555) Species: 10141 (Cavia porcellus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIIPKKRQELMKWNGWGYNDSKFFLNKKGQLELTGKRYPLSGVALPTFKD
WIQNTFGINLDHKTDTPPSIVNEDFLHELKKTNISYSQEADDRVFRAHGH
CLHEIFLLREGMFERIPDIVLWPTCHDDVVKIVNLACKYNLCIIPIGGGT
SVSYGLMCPADETRTIISLDTSQMNRILWVDENNLTAHVEAGITGQELER
QLKESGYCTGHEPDSLEFSTVGGWISTRASGMKKNIYGNIEDLVVHMKVV
TPRGVIEKSCQGPRMSTGPDIHHFIMGSEGTLGVITEATIKIRPTPEYQK
YGSVAFPNFEQGVACLREIAKQRCAPASIRLMDNQQFQFGHALKPQVSSI
FTSGFDPNQLSVATLLFEGDREKVLQHEKQVYDIAAKFGGLAAGEDNGQR
GYLLTYVIAYMRDLGLEYYIIGESFETSAPWDRVVDLCRNVKERIRRECK
EKGVQFPPLSTCRVTQTYDAGACIYFYFAFNYRGISDPLAVFEQTEAAAR
EEILANGGSLSHHHGVGKLRKQWLKESISDVGFGMLKSVKDYVDPTNIFG
NRNLL
Ligand information
Ligand IDCNV
InChIInChI=1S/C3H5N/c1-2-3-4/h2H2,1H3
InChIKeyFVSKHRXBFJPNKK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CCC#N
ACDLabs 12.01N#CCC
FormulaC3 H5 N
Namepropanenitrile
ChEMBLCHEMBL15871
DrugBank
ZINCZINC000006072456
PDB chain4bc9 Chain A Residue 998 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bc9 Precursor of Ether Phospholipids is Synthesized by a Flavoenzyme Through Covalent Catalysis.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		D303 Y578 H616 H617
Binding residue
(residue number reindexed from 1)		D214 Y475 H513 H514
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.26: alkylglycerone-phosphate synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008609 alkylglycerone-phosphate synthase activity
GO:0016740 transferase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0006629 lipid metabolic process
GO:0008610 lipid biosynthetic process
GO:0008611 ether lipid biosynthetic process
Cellular Component
GO:0005777 peroxisome
GO:0005778 peroxisomal membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4bc9, PDBe:4bc9, PDBj:4bc9
PDBsum4bc9
PubMed23112191
UniProtP97275|ADAS_CAVPO Alkyldihydroxyacetonephosphate synthase, peroxisomal (Gene Name=AGPS)

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