Structure of PDB 4a2z Chain A Binding Site BS01

Receptor Information
>4a2z Chain A (length=411) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AHAFWSTQPVPQTEDETEKIVFAGPMDEPKTVADIPEEPYPIASTFEWWT
PNMEAADDIHAIYELLRDNYVEDDDSMFRFNYSEEFLQWALCPPNYIPDW
HVAVRRKADKKLLAFIAGVPVTLRMGTPKYMKVKAQEKGEGEEAAKYDEP
RHICEINFLCVHKQLREKRLAPILIKEATRRVNRTNVWQAVYTAGVLLPT
PYASGQYFHRSLNPEKLVEIRFSGIPAQYQKFQNPMAMLKRNYQLPSAPK
NSGLREMKPSDVPQVRRILMNYLDSFDVGPVFSDAEISHYLLPRDGVVFT
YVVENDKKVTDFFSFYRIPSTVIGNSNYNLLNAAYVHYYAATSIPLHQLI
LDLLIVAHSRGFDVCNMVEILDNRSFVEQLKFGAGDGHLRYYFYNWAYPK
IKPSQVALVML
Ligand information
Ligand IDVIQ
InChIInChI=1S/C16H23N3O3S/c1-9-8-14(22-7)10(2)11(3)16(9)23(20,21)18-15-12(4)17-19(6)13(15)5/h8,18H,1-7H3
InChIKeyFHWPTZQYVNRXMX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1cc(c(c(c1S(=O)(=O)Nc2c(nn(c2C)C)C)C)C)OC
ACDLabs 12.01O=S(=O)(Nc1c(nn(c1C)C)C)c2c(cc(OC)c(c2C)C)C
CACTVS 3.370COc1cc(C)c(c(C)c1C)[S](=O)(=O)Nc2c(C)nn(C)c2C
FormulaC16 H23 N3 O3 S
Name4-METHOXY-2,3,6-TRIMETHYL-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE
ChEMBLCHEMBL1951105
DrugBank
ZINCZINC000082149618
PDB chain4a2z Chain A Residue 1423 [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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PDB4a2z Discovery of a novel class of orally active trypanocidal N-myristoyltransferase inhibitors.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		D83 F88 R89 F90 Y217 H219 S330
Binding residue
(residue number reindexed from 1)		D73 F78 R79 F80 Y207 H209 S320
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N167 F168 L169 T203 L421
Catalytic site (residue number reindexed from 1) N157 F158 L159 T193 L411
Enzyme Commision number 2.3.1.97: glycylpeptide N-tetradecanoyltransferase.
Gene Ontology
Molecular Function
GO:0004379 glycylpeptide N-tetradecanoyltransferase activity
GO:0016746 acyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006499 N-terminal protein myristoylation
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:4a2z, PDBe:4a2z, PDBj:4a2z
PDBsum4a2z
PubMed22148754
UniProtQ4Q5S8

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