Structure of PDB 2uuu Chain D Binding Site BS01

Receptor Information
>2uuu Chain D (length=537) Species: 44689 (Dictyostelium discoideum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMGSPKEHIDLYQQIKWNGWGDTRKFLHQLKPSGTIAMTTPEVSSVPLP
SLRGFIKKEFVLDETPALQIENIHVDPPKQYPEFVRELKAFFLPDQLKDD
KLARITHTFGKSLRDLIRVRIGQVKNAPDLIVLPHSHEEVERLVQLAHKY
NVVIIPMGGGSNIVGAIEPVSNERFTVSIDMRRMNKVLWVDRREMTACIQ
VGIMGPELEKQLHKQGVSLGHDPDSFEFSTLGGWLATCSSGHQSDKYGDI
EDMAVSFRTVTPTGTLELRAGINYKHIILGSEGTLGIITEAVMKVHAVPQ
AVEYYGFLFPTFAHAVSALQQIRSSEVIPTMIRVYDPEETQLSFAWKPSS
EFTSAMVKKYLHYIRSFDFKNVCLSIIGFEGPKKVVDFHRTSVFDILSKN
AAFGLGSAPGKTWAEKRYDLPYIRDFLLDHNMWVDVAETTVSYANLQTLW
KDAKQTFVKHFKDQGIPAWICAHISHTYTNGVCLYFIFASKQNAQYIEAK
KLMTDIIFKYGGSLGWINVYRSLKETIDPKDICNPRK
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 chain2uuu Chain D Residue 1586 [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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PDB2uuu The Crucial Step in Ether Phospholipid Biosynthesis: Structural Basis of a Noncanonical Reaction Associated with a Peroxisomal Disorder.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		P169 G171 G172 G173 S174 N175 A179 I180 P236 D237 S238 S242 T243 G246 W247 A249 T250 S252 S253 E301 G302 I307
Binding residue
(residue number reindexed from 1)		P156 G158 G159 G160 S161 N162 A166 I167 P223 D224 S225 S229 T230 G233 W234 A236 T237 S239 S240 E282 G283 I288
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:0042802 identical protein binding
GO:0043178 alcohol binding
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2uuu, PDBe:2uuu, PDBj:2uuu
PDBsum2uuu
PubMed17562315
UniProtO96759|ADAS_DICDI Alkyldihydroxyacetonephosphate synthase (Gene Name=eapA)

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