Structure of PDB 2uuu Chain A Binding Site BS01

Receptor Information
>2uuu Chain A (length=550) Species: 44689 (Dictyostelium discoideum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGSPKEHIDLYQQIKWNGWGDTRKFLHQLKPSGTIAMTTPEVSSVPLPSL
RGFIKKELTKPFVLDETPALQIENIHVDPPKQYPEFVRELKAFFLPDQLK
DDKLARITHTFGKSLRDLIRVRIGQVKNAPDLIVLPHSHEEVERLVQLAH
KYNVVIIPMGGGSNIVGAIEPVSNERFTVSIDMRRMNKVLWVDRREMTAC
IQVGIMGPELEKQLHKQGVSLGHDPDSFEFSTLGGWLATCSSGHQSDKYG
DIEDMAVSFRTVTPTGTLELRGINYKHIILGSEGTLGIITEAVMKVHAVP
QAVEYYGFLFPTFAHAVSALQQIRSSEVIPTMIRVYDPEETQLSFAWKPS
KGAVSEFTSAMVKKYLHYIRSFDFKNVCLSIIGFEGPKKVVDFHRTSVFD
ILSKNAAFGLGSAPGKTWAEKRYDLPYIRDFLLDHNMWVDVAETTVSYAN
LQTLWKDAKQTFVKHFKDQGIPAWICAHISHTYTNGVCLYFIFASKQNEN
KDMAQYIEAKKLMTDIIFKYGGSLSRGWINVYRSLKETIDPKDICNPRKL
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 A Residue 1587 [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 I176 A179 I180 P236 D237 S238 S242 T243 G246 W247 A249 T250 S252 S253 E301 G302 I306 I307 P444
Binding residue
(residue number reindexed from 1)		P158 G160 G161 G162 S163 N164 I165 A168 I169 P225 D226 S227 S231 T232 G235 W236 A238 T239 S241 S242 E283 G284 I288 I289 P426
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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