Structure of PDB 5ae3 Chain C Binding Site BS02

Receptor Information
>5ae3 Chain C (length=551) Species: 10141 (Cavia porcellus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKKRQELMKWNGWGYNDSKFFLNKKGQLELTGKRYPLSGVALPTFKDWIQ
NTFGINLDHKTTSKASLNPSDTPPSIVNEDFLHELKKTNISYSQEADDRV
FRAHGHCLHEIFLLREGMFERIPDIVLWPTCHDDVVKIVNLACKYNLCII
PIGGGTSVSYGLMCPADETRTIISLDTSQMNRILWVDENNLTAHVEAGIT
GQELERQLKESGYCTGHEPDSLEFSTVGGWISTRASGMKKNIYGNIEDLV
VHMKVVTPRGVIEKSCQGPRMSTGPDIHHFIMGSEGTLGVITEATIKIRP
TPEYQKYGSVAFPNFEQGVACLREIAKQRCAPASIRLMDNQQFQFGHALG
FDPNQLSVATLLFEGDREKVLQHEKQVYDIAAKFGGLAAGEDNGQRGYLL
TYVIAYMRDLGLEYYIIGESFETSAPWDRVVDLCRNVKERIRRECKEKGV
QFPPLSTCRVTQTYDAGACIYFYFAFNYRGISDPLAVFEQTEAAAREEIL
ANGGSLSHHHGVGKLRKQWLKESISDVGFGMLKSVKDYVDPTNIFGNRNL
L
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 chain5ae3 Chain C 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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PDB5ae3 Discovery of Inhibitors for the Ether Lipid-Generating Enzyme Agps as Anti-Cancer Agents.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		P234 I235 G236 G237 G238 T239 S240 V241 P302 D303 S304 S308 T309 G312 W313 S315 T316 A318 S319 E368 V373 I374 H616
Binding residue
(residue number reindexed from 1)		P151 I152 G153 G154 G155 T156 S157 V158 P219 D220 S221 S225 T226 G229 W230 S232 T233 A235 S236 E285 V290 I291 H509
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5ae3, PDBe:5ae3, PDBj:5ae3
PDBsum5ae3
PubMed26322624
UniProtP97275|ADAS_CAVPO Alkyldihydroxyacetonephosphate synthase, peroxisomal (Gene Name=AGPS)

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