Structure of PDB 6tw5 Chain BBB Binding Site BS01

Receptor Information

>6tw5 Chain BBB (length=384) Species: 5855 (Plasmodium vivax)

DYKFWYTQPVPKINDEFNESVNEPFISDNKVEDVRKDEYKLPPGYSWYVC
DVKDEKDRSEIYTLLTDNYVEDDDNIFRFNYSAEFLLWALTSPNYLKTWH
IGVKYDASNKLIGFISAIPTDICIHKRTIKMAEVNFLCVHKTLRSKRLAP
VLIKEITRRINLENIWQAIYTAGVYLPKPVSDARYYHRSINVKKLIEIGF
SSLNSRLTMSRAIKLYRVEDTLNIKNMRLMKKKDVEGVHKLLGSYLEQFN
LYAVFTKEEIAHWFLPIENVIYTYVNEENGKIKDMISFYSLPSQILGNDK
YSTLNAAYSFYNVTTTATFKQLMQDAILLAKRNNFDVFNALEVMQNKSVF
EDLKFGEGDGSLKYYLYNWKCASFAPAHVGIVLL

Ligand information

• Ligand ID: 9M2
• InChI: InChI=1S/C24H28FN5O/c1-15-19(16(2)30(5)28-15)10-11-31-24-13-18(25)7-8-20(24)17-6-9-22-21(12-17)23(27-26-22)14-29(3)4/h6-9,12-13H,10-11,14H2,1-5H3,(H,26,27)
• InChIKey: CGEINWMYWNHNPM-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: Cc1c(c(n(n1)C)C)CCOc2cc(ccc2c3ccc4c(c3)c([nH]n4)CN(C)C)F
  CACTVS 3.385: CN(C)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4c(C)nn(C)c4C
• Formula: C24 H28 F N5 O
• Name: 1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
• PDB chain: 6tw5 Chain BBB Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6tw5 Plasmodium vivax N-myristoyltransferase with bound indazole inhibitor IMP-917
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): V96 F105 T197 Y211 S319 Y334 N365 L367 L388 L410
• Binding residue (residue number reindexed from 1): V70 F79 T171 Y185 S293 Y308 N339 L341 L362 L384
• Annotation score: 1

Enzymatic activity

• 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

External links

• PDB: RCSB:6tw5, PDBe:6tw5, PDBj:6tw5
• PDBsum: 6tw5
• UniProt: A5K1A2