Structure of PDB 3g6k Chain E Binding Site BS02

Receptor Information
>3g6k Chain E (length=288) Species: 5478 (Nakaseomyces glabratus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VMRLGDAAELCYNLTSSYLQIAAESDSIIAQTQRAINTTKSILINETFPK
WSPLNGEISFSYNGGKDCQVLLLLYLSCLWEYYIVFPLTKLPTVFIDHDD
TFKTLENFIEETSLRYSLSLYESDRDKCETMAEAFETFLQVFPETKAIVI
GIRHTDPFGEHLKPIQKTDANWPDFYRLQPLLHWNLANIWSFLLYSNEPI
CELYRYGFTSLGNVEETLPNPHLRKDKNSTPLKLNFEWEIENRYKHNEVT
KAEPIPIADEDLVKIENLHEDYYPGWYLVDDKLERAGR
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 chain3g6k Chain E Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g6k Structure and mechanism of a eukaryotic FMN adenylyltransferase.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		S60 N62 C67 I108 M143 F147 I160 I162 G163 T180 D181 W184 F187 R189
Binding residue
(residue number reindexed from 1)		S61 N63 C68 I96 M131 F135 I148 I150 G151 T168 D169 W172 F175 R177
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:3g6k, PDBe:3g6k, PDBj:3g6k
PDBsum3g6k
PubMed19375431
UniProtQ6FNA9

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