Structure of PDB 2wsa Chain A Binding Site BS02

Receptor Information
>2wsa 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]
AHAFWSTQPVPQTEDEDEKIVFAGPMDEPKTVADIPEEPYPIASTFEWWT
PNMEAADDIHAIYELLRDNYVEDDDSMFRFNYSEEFLQWALCPPNYIPDW
HVAVRRKADKKLLAFIAGVPVTLRMGTPKYMKVKAQEKGEGEEAAKYDEP
RHICEINFLCVHKQLREKRLAPILIKEATRRVNRTNVWQAVYTAGVLLPT
PYASGQYFHRSLNPEKLVEIRFSGIPAQYQKFQNPMAMLKRNYQLPSAPK
NSGLREMKPSDVPQVRRILMNYLDSFDVGPVFSDAEISHYLLPRDGVVFT
YVVENDKKVTDFFSFYRIPSTVIGNSNYNLLNAAYVHYYAATSIPLHQLI
LDLLIVAHSRGFDVCNMVEILDNRSFVEQLKFGAGDGHLRYYFYNWAYPK
IKPSQVALVML
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 chain2wsa Chain A Residue 1423 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wsa N-Myristoyltransferase Inhibitors as New Leads to Treat Sleeping Sickness.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		V81 F88 R89 F90 N167 T203 G205 Y217 H219 F232 S330 Y345 N376 L399 L421
Binding residue
(residue number reindexed from 1)		V71 F78 R79 F80 N157 T193 G195 Y207 H209 F222 S320 Y335 N366 L389 L411
Annotation score1
Binding affinityMOAD: Kd=1nM
BindingDB: Ki=41nM,IC50=2nM
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:2wsa, PDBe:2wsa, PDBj:2wsa
PDBsum2wsa
PubMed20360736
UniProtQ4Q5S8

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