Structure of PDB 4a33 Chain A Binding Site BS01

Receptor Information
>4a33 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 IDPS8
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)15-4-5-19(25-12-15)29-8-6-24-7-9-29/h4-5,10-12,24,27H,6-9H2,1-3H3
InChIKeyHOIAFTVGAXSASA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccc(nc3)N4CCNCC4)Cl
ACDLabs 12.01Clc3cc(c1ccc(nc1)N2CCNCC2)cc(Cl)c3S(=O)(=O)Nc4c(n(nc4C)C)C
CACTVS 3.385Cn1nc(C)c(N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccc(nc3)N4CCNCC4)c1C
FormulaC21 H24 Cl2 N6 O2 S
Name2,6-DICHLORO-4-(6-PIPERAZIN-1-YLPYRIDIN-3-YL)-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE
ChEMBLCHEMBL1951293
DrugBank
ZINCZINC000082156492
PDB chain4a33 Chain A Residue 1422 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a33 Discovery of a novel class of orally active trypanocidal N-myristoyltransferase inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D83 F88 F90 N167 T203 Y217 H219 S330 Y345
Binding residue
(residue number reindexed from 1)		D73 F78 F80 N157 T193 Y207 H209 S320 Y335
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:4a33, PDBe:4a33, PDBj:4a33
PDBsum4a33
PubMed22148754
UniProtQ4Q5S8

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