Structure of PDB 5adz Chain B Binding Site BS01

Receptor Information
>5adz 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 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 chain5adz Chain B 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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PDB5adz Discovery of Inhibitors for the Ether Lipid-Generating Enzyme Agps as Anti-Cancer Agents.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		W96 P234 I235 G236 G237 G238 T239 S240 V241 G244 L245 P302 D303 S304 S308 T309 G312 W313 S315 T316 A318 S319 E368 V373 I374 H616
Binding residue
(residue number reindexed from 1)		W16 P140 I141 G142 G143 G144 T145 S146 V147 G150 L151 P208 D209 S210 S214 T215 G218 W219 S221 T222 A224 S225 E274 V279 I280 H500
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:5adz, PDBe:5adz, PDBj:5adz
PDBsum5adz
PubMed26322624
UniProtP97275|ADAS_CAVPO Alkyldihydroxyacetonephosphate synthase, peroxisomal (Gene Name=AGPS)

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