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Structure of PDB 2yne Chain C Binding Site BS02

Receptor Information >2yne Chain C (length=367) Species: 5855 (Plasmodium vivax) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] DYKFWYTQPVPKINDEFNESVNEPFISDNKVEDVRKDEYKLPPGYSWYVC DVKDEKDRSEIYTLLTDNYVEDDDNIFRFNYSAEFLLWALTSPNYLKTWH IGVKYDASNKLIGFISAIPTDICIHKRTIKMAEVNFLCVHKTLRSKRLAP VLIKEITRRINLENIWQAIYTAGVYLPKPVSDARYYHRSINVKKLIEIGF VEDTLNIKNMRLMKKKDVEGVHKLLGSYLEQFNLYAVFTKEEIAHWFLPI ENVIYTYVNEENGKIKDMISFYSLPSQILGNDKYSTLNAAYSFYNVTTTA TFKQLMQDAILLAKRNNFDVFNALEVMQNKSVFEDLKFGEGDGSLKYYLY NWKCASFAPAHVGIVLL

Ligand information Ligand ID YNE InChI InChI=1S/C22H25N5O2S/c1-13-17(14(2)27(3)26-13)12-19-24-25-22(29-19)21-20(28-15-8-10-23-11-9-15)16-6-4-5-7-18(16)30-21/h4-7,15,23H,8-12H2,1-3H3 InChIKey XZORQADPEUSNQJ-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(n(n1)C)C)Cc2nnc(o2)c3c(c4ccccc4s3)OC5CCNCC5 ACDLabs 12.01 n1n(c(c(c1C)Cc2nnc(o2)c5sc3ccccc3c5OC4CCNCC4)C)C CACTVS 3.385 Cn1nc(C)c(Cc2oc(nn2)c3sc4ccccc4c3OC5CCNCC5)c1C Formula C22 H25 N5 O2 S Name 2-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,4-oxadiazole ChEMBL CHEMBL3237438 DrugBank ZINC ZINC000095921427 PDB chain 2yne Chain C Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 2yne Validation of N-Myristoyltransferase as an Antimalarial Drug Target Using an Integrated Chemical Biology Approach. Resolution 1.72 Å Binding residue (original residue number in PDB) E97 D98 F105 Y211 Y315 Y334 S335 N365 A366 L367 L388 V408 L409 L410 Binding residue (residue number reindexed from 1) E71 D72 F79 Y185 Y272 Y291 S292 N322 A323 L324 L345 V365 L366 L367 Annotation score 1 Binding affinity MOAD: Ki=2.7nM

Enzymatic activity Catalytic site (original residue number in PDB) N161 F162 L163 T197 L410 Catalytic site (residue number reindexed from 1) N135 F136 L137 T171 L367 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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