Structure of PDB 4cax Chain A Binding Site BS02

Receptor Information
>4cax Chain A (length=387) 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
EQVVWAYVVEDPETHKITDFFSFYNLESTVIQHDNVRAAYLYYYATETAF
TMKALKERLLMLMNDALILAKKAHFDVFNALTLHDNPLFLEQLKFGAGDG
QLHFYLYNYRTAPVPGGVNEKNLPDEKRMGGVGIVML
Ligand information
Ligand ID646
InChIInChI=1S/C21H24Cl2N6O2S/c1-13-20(14(2)28(3)26-13)27-32(30,31)21-17(22)10-16(11-18(21)23)15-4-5-25-19(12-15)29-8-6-24-7-9-29/h4-5,10-12,24,27H,6-9H2,1-3H3
InChIKeyXMBSZPZJLPTFMV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc3cc(c2ccnc(N1CCNCC1)c2)cc(Cl)c3S(=O)(=O)Nc4c(n(nc4C)C)C
CACTVS 3.370Cn1nc(C)c(N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4)c1C
OpenEye OEToolkits 1.7.2Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl
FormulaC21 H24 Cl2 N6 O2 S
Name2,6-dichloro-4-(2-piperazin-1-ylpyridin-4-yl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
ChEMBLCHEMBL1230468
DrugBank
ZINCZINC000039309993
PDB chain4cax 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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PDB4cax N-Myristoyltransferase is a Cell Wall Target in Aspergillus Fumigatus.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		D150 F155 R156 F157 G251 Y263 H265 F278 S378 Y393 L457 L492
Binding residue
(residue number reindexed from 1)		D50 F55 R56 F57 G151 Y163 H165 F178 S278 Y290 L352 L387
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 L387
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4cax, PDBe:4cax, PDBj:4cax
PDBsum4cax
PubMed25706802
UniProtQ9UVX3|NMT_ASPFU Glycylpeptide N-tetradecanoyltransferase (Gene Name=nmt1)

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