Structure of PDB 5ae1 Chain A Binding Site BS02

Receptor Information
>5ae1 Chain A (length=560) Species: 10141 (Cavia porcellus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIIPKKRQELMKWNGWGYNDSKFFLNKKGQLELTGKRYPLSGVALPTFKD
WIQNTFGINLPPSIVNEDFLHELKKTNISYSQEADDRVFRAHGHCLHEIF
LLREGMFERIPDIVLWPTCHDDVVKIVNLACKYNLCIIPIGGGTSVSYGL
MCPADETRTIISLDTSQMNRILWVDENNLTAHVEAGITGQELERQLKESG
YCTGHEPDSLEFSTVGGWISTRASGMKKNIYGNIEDLVVHMKVVTPRGVI
EKSCQGPRMSTGPDIHHFIMGSEGTLGVITEATIKIRPTPEYQKYGSVAF
PNFEQGVACLREIAKQRCAPASIRLMDNQQFQFGHALKPQVSSIFTSFLD
GLKKFYIKGFDPNQLSVATLLFEGDREKVLQHEKQVYDIAAKFGGLAAGE
DNGQRGYLLTYVIAYMRDLGLEYYIIGESFETSAPWDRVVDLCRNVKERI
RRECKEKGVQFPPLSTCRVTQTYDAGACIYFYFAFNYRGISDPLAVFEQT
EAAAREEILANGGSLSHHHGVGKLRKQWLKESISDVGFGMLKSVKDYVDP
TNIFGNRNLL
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain5ae1 Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		P234 I235 G236 G237 G238 T239 S240 V241 G244 L245 P302 D303 S304 S308 T309 G311 G312 W313 S315 T316 A318 S319 E368 G369 V373 I374 H616
Binding residue
(residue number reindexed from 1)		P139 I140 G141 G142 G143 T144 S145 V146 G149 L150 P207 D208 S209 S213 T214 G216 G217 W218 S220 T221 A223 S224 E273 G274 V278 I279 H518
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

View graph for
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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