Structure of PDB 8vka Chain B Binding Site BS02

Receptor Information
>8vka Chain B (length=385) Species: 126793 (Plasmodium vivax Sal-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDYKFWYTQPVPKINDEFNESVNEPFISDNKVEDVRKDEYKLPPGYSWYV
CDVKDEKDRSEIYTLLTDNYVEDDDNIFRFNYSAEFLLWALTSPNYLKTW
HIGVKYDASNKLIGFISAIPTDICIHKRTIKMAEVNFLCVHKTLRSKRLA
PVLIKEITRRINLENIWQAIYTAGVYLPKPVSDARYYHRSINVKKLIEIG
FSSLNSRLTMSRAIKLYRVEDTLNIKNMRLMKKKDVEGVHKLLGSYLEQF
NLYAVFTKEEIAHWFLPIENVIYTYVNEENGKIKDMISFYSLPSQILGND
KYSTLNAAYSFYNVTTTATFKQLMQDAILLAKRNNFDVFNALEVMQNKSV
FEDLKFGEGDGSLKYYLYNWKCASFAPAHVGIVLL
Ligand information
Ligand IDA1AB7
InChIInChI=1S/C24H29N7O4/c1-16-18(23(29-30(16)2)24(34)28-15-21(32)33)6-13-35-19-4-3-7-27-22(19)17-5-8-26-20(14-17)31-11-9-25-10-12-31/h3-5,7-8,14,25H,6,9-13,15H2,1-2H3,(H,28,34)(H,32,33)
InChIKeyDIEPVGQTGONRKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(nn1C)C(=O)NCC(=O)O)CCOc2cccnc2c3ccnc(c3)N4CCNCC4
ACDLabs 12.01O=C(NCC(=O)O)c1nn(C)c(C)c1CCOc1cccnc1c1ccnc(c1)N1CCNCC1
CACTVS 3.385Cn1nc(C(=O)NCC(O)=O)c(CCOc2cccnc2c3ccnc(c3)N4CCNCC4)c1C
FormulaC24 H29 N7 O4
NameN-[1,5-dimethyl-4-(2-{[(2M)-2'-(piperazin-1-yl)[2,4'-bipyridin]-3-yl]oxy}ethyl)-1H-pyrazole-3-carbonyl]glycine
ChEMBL
DrugBank
ZINC
PDB chain8vka Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8vka Exploring Subsite Selectivity within Plasmodium vivax N -Myristoyltransferase Using Pyrazole-Derived Inhibitors.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		V96 E97 F103 F105 T197 Y211 F226 S319 Y334 L367 L388
Binding residue
(residue number reindexed from 1)		V71 E72 F78 F80 T172 Y186 F201 S294 Y309 L342 L363
Annotation score1
Gene Ontology
Molecular Function
GO:0004379 glycylpeptide N-tetradecanoyltransferase activity
GO:0016746 acyltransferase activity
GO:0046872 metal ion binding
Biological Process
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:8vka, PDBe:8vka, PDBj:8vka
PDBsum8vka
PubMed38680035
UniProtA5K1A2

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