Structure of PDB 3g59 Chain A Binding Site BS01

Receptor Information
>3g59 Chain A (length=289) Species: 5478 (Nakaseomyces glabratus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMVMRLGDAAELCYNLTSSYLQIAAESDSIIAQTQRAINTTKSILINET
FPKWSPLNGEISFSYNGGKDCQVLLLLYLSCLWEYYILPTVFIDHDDTFK
TLENFIEETSLRYSLSLYESDRDKCETMAEAFETFLQVFPETKAIVIGIR
HTDPFGEHLKPIQKTDANWPDFYRLQPLLHWNLANIWSFLLYSNEPICEL
YRYGFTSLGNVEETLPNPHLRKDKNSTPLKLNFEWEIENRYKHNEVTKAE
PIPIADEDLVKIENLHEDYYPGWYLVDDKLERAGRIKKK
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain3g59 Chain A Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g59 Structure and mechanism of a eukaryotic FMN adenylyltransferase.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		S60 Y61 N62 K65 D66 C67 F107 I108 I162 G163 I164 Y216 S222 L223
Binding residue
(residue number reindexed from 1)		S64 Y65 N66 K69 D70 C71 F92 I93 I147 G148 I149 Y201 S207 L208
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.7.2: FAD synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0003919 FMN adenylyltransferase activity
GO:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006747 FAD biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3g59, PDBe:3g59, PDBj:3g59
PDBsum3g59
PubMed19375431
UniProtQ6FNA9

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