Structure of PDB 6gou Chain D Binding Site BS01

Receptor Information
>6gou Chain D (length=540) 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
FPNFEQGVACLREIAKQRCAPASIRLMDNQQFQFGHALKPDPNQLSVATL
LFEGDREKVLQHEKQVYDIAAKFGGLAAGEDNGQRGYLLTYVIAYMRDLG
LEYYIIGESFETSAPWDRVVDLCRNVKERIRRECKEKGVQFPPLSTCRVT
QTYDAGACIYFYFAFNYRGISDPLAVFEQTEAAAREEILANGGSLSHHHG
VGKLRKQWLKESISDVGFGMLKSVKDYVDPTNIFGNRNLL
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 chain6gou Chain D Residue 701 [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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PDB6gou Development of alkyl glycerone phosphate synthase inhibitors: Structure-activity relationship and effects on ether lipids and epithelial-mesenchymal transition in cancer cells.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		W96 P234 G236 G237 G238 T239 S240 V241 G244 P302 D303 S304 S308 T309 G312 W313 S315 T316 A318 S319 E368 V373 I374 H616
Binding residue
(residue number reindexed from 1)		W16 P140 G142 G143 G144 T145 S146 V147 G150 P208 D209 S210 S214 T215 G218 W219 S221 T222 A224 S225 E274 V279 I280 H498
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:6gou, PDBe:6gou, PDBj:6gou
PDBsum6gou
PubMed30576903
UniProtP97275|ADAS_CAVPO Alkyldihydroxyacetonephosphate synthase, peroxisomal (Gene Name=AGPS)

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