Structure of PDB 2ynd Chain B Binding Site BS02

Receptor Information
>2ynd Chain B (length=385) Species: 5855 (Plasmodium vivax) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDYKFWYTQPVPKINDEFNESVNEPFISDNKVEDVRKDEYKLPPGYSWYV
CDVKDEKDRSEIYTLLTDNYVEDDDNIFRFNYSAEFLLWALTSPNYLKTW
HIGVKYDASNKLIGFISAIPTDICIHKRTIKMAEVNFLCVHKTLRSKRLA
PVLIKEITRRINLENIWQAIYTAGVYLPKPVSDARYYHRSINVKKLIEIG
FSSLNSRLTMSRAIKLYRVEDTLNIKNMRLMKKKDVEGVHKLLGSYLEQF
NLYAVFTKEEIAHWFLPIENVIYTYVNEENGKIKDMISFYSLPSQILGND
KYSTLNAAYSFYNVTTTATFKQLMQDAILLAKRNNFDVFNALEVMQNKSV
FEDLKFGEGDGSLKYYLYNWKCASFAPAHVGIVLL
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 chain2ynd Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ynd Validation of N-Myristoyltransferase as an Antimalarial Drug Target Using an Integrated Chemical Biology Approach.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		D98 F103 F105 G199 Y211 H213 F226 S319 Y334 L388 L410
Binding residue
(residue number reindexed from 1)		D73 F78 F80 G174 Y186 H188 F201 S294 Y309 L363 L385
Annotation score1
Binding affinityMOAD: Ki=32nM
Enzymatic activity
Catalytic site (original residue number in PDB) N161 F162 L163 T197 L410
Catalytic site (residue number reindexed from 1) N136 F137 L138 T172 L385
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
GO:0018008 N-terminal peptidyl-glycine N-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:2ynd, PDBe:2ynd, PDBj:2ynd
PDBsum2ynd
PubMed24451586
UniProtA5K1A2

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