Structure of PDB 5ae1 Chain D Binding Site BS01

Receptor Information
>5ae1 Chain D (length=564) Species: 10141 (Cavia porcellus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIIPKKRQELMKWNGWGYNDSKFFLNKKGQLELTGKRYPLSGVALPTFKD
WIQNTFGINLDHKTTSKASLNPSDTPPSIVNEDFLHELKKTNISYSQEAD
DRVFRAHGHCLHEIFLLREGMFERIPDIVLWPTCHDDVVKIVNLACKYNL
CIIPIGGGTSVSYGLMCPADETRTIISLDTSQMNRILWVDENNLTAHVEA
GITGQELERQLKESGYCTGHEPDSLEFSTVGGWISTRASGMKKNIYGNIE
DLVVHMKVVTPRGVIEKSCQGPRMSTGPDIHHFIMGSEGTLGVITEATIK
IRPTPEYQKYGSVAFPNFEQGVACLREIAKQRCAPASIRLMDNQQFQFGH
ALKPQKKFYITKFKDPNQLSVATLLFEGDREKVLQHEKQVYDIAAKFGGL
AAGEDNGQRGYLLTYVIAYMRDLGLEYYIIGESFETSAPWDRVVDLCRNV
KERIRRECKEKGVQFPPLSTCRVTQTYDAGACIYFYFAFNYRGISDPLAV
FEQTEAAAREEILANGGSLSHHHGVGKLRKQWLKESISDVGFGMLKSVKD
YVDPTNIFGNRNLL
Ligand information
Ligand IDB2Z
InChIInChI=1S/C19H20FN3O2/c1-11(14-5-3-4-6-15(14)20)9-18(24)21-12(2)13-7-8-16-17(10-13)23-19(25)22-16/h3-8,10-12H,9H2,1-2H3,(H,21,24)(H2,22,23,25)/t11-,12+/m0/s1
InChIKeyQMZGJDIRPYTWRL-NWDGAFQWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H](CC(=O)N[C@H](C)c1ccc2c(c1)NC(=O)N2)c3ccccc3F
CACTVS 3.385C[CH](CC(=O)N[CH](C)c1ccc2NC(=O)Nc2c1)c3ccccc3F
OpenEye OEToolkits 1.7.6CC(CC(=O)NC(C)c1ccc2c(c1)NC(=O)N2)c3ccccc3F
CACTVS 3.385C[C@@H](CC(=O)N[C@H](C)c1ccc2NC(=O)Nc2c1)c3ccccc3F
FormulaC19 H20 F N3 O2
Name(3-(2-FLUOROPHENYL)-N-(1-(2-OXO-2,3-DIHYDRO-1H-BENZO[D]IMIDAZOL-5-YL)ETHYL)BUTANAMIDE)
ChEMBL
DrugBank
ZINC
PDB chain5ae1 Chain D Residue 888 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ae1 Discovery of Inhibitors for the Ether Lipid-Generating Enzyme Agps as Anti-Cancer Agents.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D303 I511 R515 G525 E526 S527 Y578 H616
Binding residue
(residue number reindexed from 1)		D223 I417 R421 G431 E432 S433 Y484 H522
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:5ae1, PDBe:5ae1, PDBj:5ae1
PDBsum5ae1
PubMed26322624
UniProtP97275|ADAS_CAVPO Alkyldihydroxyacetonephosphate synthase, peroxisomal (Gene Name=AGPS)

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