Structure of PDB 6aqz Chain B Binding Site BS01

Receptor Information
>6aqz Chain B (length=323) Species: 5763 (Naegleria fowleri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REVSDQPITLTQDDVILVTGGTGLFGKAVEHIVKKEQIKGKWVFLGSKDG
DLRDADACKQPFEKYRPTYVIHLAAFVNFKVSFWLDNVNMNNNILTCCYD
FGVKKTISCLSTCVFPDKIEYPITEEKLHEGPPHFSNNAYAYAKRMLDML
GRWYNEKAVNEGKSCLFTSVIPTNLFGPHDNFNVEAGHVLPGLMHKCYKA
QQNGTDFVVFGSGKPLRQFLYSHDAARMLLWTMFNYQSEEPIMLCVSEED
EKSIGQVAQTIKDAFNFTGNMVFDTSKADGQYKKTSSNAKFLRLNPTFQY
TPFEQAIKETVQWFLENYETARK
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain6aqz Chain B Residue 401 [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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PDB6aqz Crystal structure of a gdp-l-fucose synthetase from Naegleria fowleri bound to NADP
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G23 T25 G26 L27 F28 S50 L55 L76 A77 A78 F79 C119 S121 P182
Binding residue
(residue number reindexed from 1)		G20 T22 G23 L24 F25 S47 L52 L73 A74 A75 F76 C109 S111 P172
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.271: GDP-L-fucose synthase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0050577 GDP-L-fucose synthase activity
Biological Process
GO:0009226 nucleotide-sugar biosynthetic process
GO:0042351 'de novo' GDP-L-fucose biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6aqz, PDBe:6aqz, PDBj:6aqz
PDBsum6aqz
PubMed
UniProtA0A2D0TCK0

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