Structure of PDB 4cav Chain A Binding Site BS01

Receptor Information
>4cav Chain A (length=392) Species: 746128 (Aspergillus fumigatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGPIKIIDPEKVSKEPDALLEGFEWATLDLTNETELQELWDLLTYHYVED
DNAMFRFRYSQSFLHWALMSPGWKKEWHVGVRATKSRKLVASICGVPTEI
NVRNQKLKVVEINFLCIHKKLRSKRLTPVLIKEITRRCYLNGIYQAIYTA
GVVLPTPVSSCRYYHRPLDWLKLYEVGFSPLPAGSTKARQITKNHLPSTT
STPGLRPMEPKDIDTVHDLLQRYLSRFALNQAFTREEVDHWLVHKPETVK
EQVVWAYVVEDPETHKITDFFSFYNLESTVIQNPKHDNVRAAYLYYYATE
TAFTNNMKALKERLLMLMNDALILAKKAHFDVFNALTLHDNPLFLEQLKF
GAGDGQLHFYLYNYRTAPVPGGVNEKNLPDEKRMGGVGIVML
Ligand information
Ligand ID2XQ
InChIInChI=1S/C25H23F3N2O3/c1-16-22(15-32-21-9-8-18(26)24(27)25(21)28)33-20-7-2-6-19(23(16)20)31-12-4-11-30-14-17-5-3-10-29-13-17/h2-3,5-10,13,30H,4,11-12,14-15H2,1H3
InChIKeyFKIAZUIISXQFHC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc4ccc(OCc3oc2cccc(OCCCNCc1cccnc1)c2c3C)c(F)c4F
OpenEye OEToolkits 1.9.2Cc1c(oc2c1c(ccc2)OCCCNCc3cccnc3)COc4ccc(c(c4F)F)F
CACTVS 3.385Cc1c(COc2ccc(F)c(F)c2F)oc3cccc(OCCCNCc4cccnc4)c13
FormulaC25 H23 F3 N2 O3
Name3-[[3-methyl-2-[[2,3,4-tris(fluoranyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
ChEMBLCHEMBL347048
DrugBank
ZINCZINC000001909570
PDB chain4cav Chain A Residue 1494 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cav N-Myristoyltransferase is a Cell Wall Target in Aspergillus Fumigatus.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		Y147 F155 F157 Y159 F214 Y263 H265 F278 L376 V389 Y393 V432 N434 A435 L492
Binding residue
(residue number reindexed from 1)		Y47 F55 F57 Y59 F114 Y163 H165 F178 L276 V289 Y293 V332 N334 A335 L392
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N213 F214 L215 T249 L492
Catalytic site (residue number reindexed from 1) N113 F114 L115 T149 L392
Enzyme Commision number 2.3.1.97: glycylpeptide N-tetradecanoyltransferase.
Gene Ontology
Molecular Function
GO:0004379 glycylpeptide N-tetradecanoyltransferase activity
Biological Process
GO:0006499 N-terminal protein myristoylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4cav, PDBe:4cav, PDBj:4cav
PDBsum4cav
PubMed25706802
UniProtQ9UVX3|NMT_ASPFU Glycylpeptide N-tetradecanoyltransferase (Gene Name=nmt1)

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