Structure of PDB 3g5a Chain F Binding Site BS01

Receptor Information
>3g5a Chain F (length=297) Species: 5478 (Nakaseomyces glabratus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMVMRLGDAAELCYNLTSSYLQIAAESDSIIAQTQRAINTTKSILINET
FPKWSPLNGEISFSYNGGKDCQVLLLLYLSCLWEYYIVKLSPLTKLPTVF
IDHDDTFKTLENFIEETSLRYSLSLYESDRDKCETMAEAFETFLQVFPET
KAIVIGIRHTDPFGEHLKPIQKTDANWPDFYRLQPLLHWNLANIWSFLLY
SNEPICELYRYGFTSLGNVEETLPNPHLRKDKNSTPLKLNFEWEIENRYK
HNEVTKAEPIPIADEDLVKIENLHEDYYPGWYLVDDKLERAGRIKKK
Ligand information
Ligand IDAPC
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
InChIKeyCAWZRIXWFRFUQB-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O)OP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
FormulaC11 H18 N5 O12 P3
NameDIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER;
ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL132722
DrugBankDB02596
ZINCZINC000008295117
PDB chain3g5a Chain F Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g5a Structure and mechanism of a eukaryotic FMN adenylyltransferase.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		S60 Y61 N62 K65 D66 C67 F107 I108 M143 I162 G163 D168 S222 E296 R297
Binding residue
(residue number reindexed from 1)		S64 Y65 N66 K69 D70 C71 F100 I101 M136 I155 G156 D161 S215 E289 R290
Annotation score3
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:3g5a, PDBe:3g5a, PDBj:3g5a
PDBsum3g5a
PubMed19375431
UniProtQ6FNA9

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