Structure of PDB 2uuv Chain B Binding Site BS01

Receptor Information
>2uuv Chain B (length=523) Species: 44689 (Dictyostelium discoideum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HIDLYQQIKWNGWGDTRKFLHQLKPSGTIAMTTPEVSSVPLPSLRGFIKK
ELTVLDETPALQIENIHVDPPKQYPEFVRELKAFFLPDQLKDDKLARITH
TFGKSLRDLIRVRIGQVKNAPDLIVLPHSHEEVERLVQLAHKYNVVIIPM
GGGSNIVGAIEPVSNERFTVSIDMRRMNKVLWVDRREMTACIQVGIMGPE
LEKQLHKQGVSLGHDPDSFEFSTLGGWLATCSSGHQSDKYGDIEDMAVSF
RTVTPTGTLELRAGINYKHIILGSEGTLGIITEAVMKVHAVPQAVEYYGF
LFPTFAHAVSALQQIRSSEVIPTMIRVYDPEETQLSFAWKPSKGSAMVKK
YLHYIRSFDFKNVCLSIIGFEGPKKVVDFHRTSVFDILSKNAAFGLGSAP
GKTWAEKRYDLPYIRDFLLDHNMWVDVAETTVSYANLQTLWKDAKQTFVK
HFKDQGIPAWICAHISHTYTNGVCLYFIFASKQNEAKKLMTDIIFKYGGS
RGWINVYRSLKETIDPKDICNPR
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 chain2uuv Chain B Residue 1585 [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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PDB2uuv The Crucial Step in Ether Phospholipid Biosynthesis: Structural Basis of a Noncanonical Reaction Associated with a Peroxisomal Disorder.
Resolution1.99 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 P444
Binding residue
(residue number reindexed from 1)		P149 G151 G152 G153 S154 N155 A159 I160 P216 D217 S218 S222 T223 G226 W227 A229 T230 S232 S233 E275 G276 I281 P412
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:2uuv, PDBe:2uuv, PDBj:2uuv
PDBsum2uuv
PubMed17562315
UniProtO96759|ADAS_DICDI Alkyldihydroxyacetonephosphate synthase (Gene Name=eapA)

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