Structure of PDB 4caw Chain A Binding Site BS01

Receptor Information
>4caw Chain A (length=390) 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
TAFTMKALKERLLMLMNDALILAKKAHFDVFNALTLHDNPLFLEQLKFGA
GDGQLHFYLYNYRTAPVPGGVNEKNLPDEKRMGGVGIVML
Ligand information
Ligand IDP3U
InChIInChI=1S/C24H30Cl2N6O2S/c1-15(2)11-21-23(16(3)31(4)29-21)30-35(33,34)24-19(25)12-18(13-20(24)26)17-5-6-28-22(14-17)32-9-7-27-8-10-32/h5-6,12-15,27,30H,7-11H2,1-4H3
InChIKeyWKTSLVQYGBHNRV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(c(nn1C)CC(C)C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl
ACDLabs 12.01Clc3cc(c2ccnc(N1CCNCC1)c2)cc(Cl)c3S(=O)(=O)Nc4c(n(nc4CC(C)C)C)C
CACTVS 3.385CC(C)Cc1nn(C)c(C)c1N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4
FormulaC24 H30 Cl2 N6 O2 S
Name2,6-DICHLORO-4-(2-PIPERAZIN-1-YLPYRIDIN-4-YL)-N-(1,5-DIMETHYL,3-ISOBUTYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE
ChEMBLCHEMBL3357685
DrugBank
ZINCZINC000098209285
PDB chain4caw Chain A Residue 1493 [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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PDB4caw N-Myristoyltransferase is a Cell Wall Target in Aspergillus Fumigatus.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V148 D150 F155 R156 F157 T249 G251 Y263 H265 F278 S378 Y393 L457 L492
Binding residue
(residue number reindexed from 1)		V48 D50 F55 R56 F57 T149 G151 Y163 H165 F178 S278 Y293 L355 L390
Annotation score1
Binding affinityBindingDB: IC50=12nM
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 L390
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:4caw, PDBe:4caw, PDBj:4caw
PDBsum4caw
PubMed25706802
UniProtQ9UVX3|NMT_ASPFU Glycylpeptide N-tetradecanoyltransferase (Gene Name=nmt1)

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