Structure of PDB 2uuu Chain B Binding Site BS01
Receptor Information
>2uuu Chain B (length=540) Species:
44689
(Dictyostelium discoideum) [
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HIDLYQQIKWNGWGDTRKFLHQLKPSGTIAMTTPEVSSVPLPSLRGFIKK
ELTPFVLDETPALQIENIHVDPPKQYPEFVRELKAFFLPDQLKDDKLARI
THTFGKSLRDLIRVRIGQVKNAPDLIVLPHSHEEVERLVQLAHKYNVVII
PMGGGSNIVGAIEPVSNERFTVSIDMRRMNKVLWVDRREMTACIQVGIMG
PELEKQLHKQGVSLGHDPDSFEFSTLGGWLATCSSGHQSDKYGDIEDMAV
SFRTVTPTGTLELRNGAGINYKHIILGSEGTLGIITEAVMKVHAVPQAVE
YYGFLFPTFAHAVSALQQIRSSEVIPTMIRVYDPEETQLSFAWKPSEFTS
AMVKKYLHYIRSFDFKNVCLSIIGFEGPKKVVDFHRTSVFDILSKNAAFG
LGSAPGKTWAEKRYDLPYIRDFLLDHNMWVDVAETTVSYANLQTLWKDAK
QTFVKHFKDQGIPAWICAHISHTYTNGVCLYFIFASKQNEDMAQYIEAKK
LMTDIIFKYGGSLSTRGWINVYRSLKETIDPKDICNPRKL
Ligand information
Ligand ID
FAD
InChI
InChI=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
InChIKey
VWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
Software
SMILES
CACTVS 3.341
Cc1cc2N=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 1.5.0
Cc1cc2c(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 1.5.0
Cc1cc2c(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 3.341
Cc1cc2N=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 10.04
O=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
Formula
C27 H33 N9 O15 P2
Name
FLAVIN-ADENINE DINUCLEOTIDE
ChEMBL
CHEMBL1232653
DrugBank
DB03147
ZINC
ZINC000008215434
PDB chain
2uuu Chain B Residue 1587 [
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Receptor-Ligand Complex Structure
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PDB
2uuu
The Crucial Step in Ether Phospholipid Biosynthesis: Structural Basis of a Noncanonical Reaction Associated with a Peroxisomal Disorder.
Resolution
1.95 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 I306 I307 P444
Binding residue
(residue number reindexed from 1)
P151 G153 G154 G155 S156 N157 A161 I162 P218 D219 S220 S224 T225 G228 W229 A231 T232 S234 S235 E279 G280 I284 I285 P417
Annotation score
1
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
PDBsum
2uuu
PubMed
17562315
UniProt
O96759
|ADAS_DICDI Alkyldihydroxyacetonephosphate synthase (Gene Name=eapA)
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