Structure of PDB 5ae2 Chain B Binding Site BS01

Receptor Information
>5ae2 Chain B (length=542) Species: 10141 (Cavia porcellus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIIPKKRQELMKWNGWGYNDSKFFLNKKGQLELTGKRYPLSGVALPTFKD
WIQNTFGINLTPPSIVNEDFLHELKKTNISYSQEADDRVFRAHGHCLHEI
FLLREGMFERIPDIVLWPTCHDDVVKIVNLACKYNLCIIPIGGGTSVSYG
LMCPADETRTIISLDTSQMNRILWVDENNLTAHVEAGITGQELERQLKES
GYCTGHEPDSLEFSTVGGWISTRASGMKKNIYGNIEDLVVHMKVVTPRGV
IEKSCQGPRMSTGPDIHHFIMGSEGTLGVITEATIKIRPTPEYQKYGSVA
FPNFEQGVACLREIAKQRCAPASIRLMDNQQFQFGHALKPGFDPNQLSVA
TLLFEGDREKVLQHEKQVYDIAAKFGGLAAGEDNGQRGYLLTYVIAYMRD
LGLEYYIIGESFETSAPWDRVVDLCRNVKERIRRECKEKGVQFPPLSTCR
VTQTYDAGACIYFYFAFNYRGISDPLAVFEQTEAAAREEILANGGSLSHH
HGVGKLRKQWLKESISDVGFGMLKSVKDYVDPTNIFGNRNLL
Ligand information
Ligand IDFYC
InChIInChI=1S/C18H16FN3O2/c1-11(8-13-4-2-3-5-14(13)19)17(23)20-10-12-6-7-15-16(9-12)22-18(24)21-15/h2-9H,10H2,1H3,(H,20,23)(H2,21,22,24)/b11-8+
InChIKeyMNPHMLQQNDWSRS-DHZHZOJOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=Cc1ccccc1F)C(=O)NCc2ccc3c(c2)NC(=O)N3
OpenEye OEToolkits 1.7.6C/C(=C\c1ccccc1F)/C(=O)NCc2ccc3c(c2)NC(=O)N3
CACTVS 3.385CC(=C\c1ccccc1F)/C(=O)NCc2ccc3NC(=O)Nc3c2
CACTVS 3.385CC(=Cc1ccccc1F)C(=O)NCc2ccc3NC(=O)Nc3c2
FormulaC18 H16 F N3 O2
Name3-(2-fluorophenyl)-2-methyl-N-((2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)methyl)acrylamide
ChEMBLCHEMBL4591890
DrugBank
ZINCZINC000263620752
PDB chain5ae2 Chain B Residue 888 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ae2 Discovery of Inhibitors for the Ether Lipid-Generating Enzyme Agps as Anti-Cancer Agents.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R515 G525 E526 S527 Y578 Y580 A582 H616 H617
Binding residue
(residue number reindexed from 1)		R399 G409 E410 S411 Y462 Y464 A466 H500 H501
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:5ae2, PDBe:5ae2, PDBj:5ae2
PDBsum5ae2
PubMed26322624
UniProtP97275|ADAS_CAVPO Alkyldihydroxyacetonephosphate synthase, peroxisomal (Gene Name=AGPS)

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