Structure of PDB 5g22 Chain A Binding Site BS01

Receptor Information

>5g22 Chain A (length=385) Species: 5855 (Plasmodium vivax)

IDYKFWYTQPVPKINDEFNESVNEPFISDNKVEDVRKDEYKLPPGYSWYV
CDVKDEKDRSEIYTLLTDNYVEDDDNIFRFNYSAEFLLWALTSPNYLKTW
HIGVKYDASNKLIGFISAIPTDICIHKRTIKMAEVNFLCVHKTLRSKRLA
PVLIKEITRRINLENIWQAIYTAGVYLPKPVSDARYYHRSINVKKLIEIG
FSSLNSRLTMSRAIKLYRVEDTLNIKNMRLMKKKDVEGVHKLLGSYLEQF
NLYAVFTKEEIAHWFLPIENVIYTYVNEENGKIKDMISFYSLPSQILGND
KYSTLNAAYSFYNVTTTATFKQLMQDAILLAKRNNFDVFNALEVMQNKSV
FEDLKFGEGDGSLKYYLYNWKCASFAPAHVGIVLL

Ligand information

• Ligand ID: NHW
• InChI: InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(44)21-64-19-18-38-27(45)16-17-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-20-26-30(59-61(49,50)51)29(46)35(58-26)43-24-42-28-32(37)40-23-41-33(28)43/h23-24,26,29-31,35,46-47H,4-22H2,1-3H3,(H,38,45)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/t26-,29-,30-,31+,35-/m1/s1
• InChIKey: JKWHUJMJVNMKEF-UOCZADIYSA-J
• SMILES:
  CACTVS 3.370: CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
  ACDLabs 12.01: O=C(CCCCCCCCCCCCC)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
  CACTVS 3.370: CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.7.6: CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
  OpenEye OEToolkits 1.7.6: CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
• Formula: C36 H64 N7 O17 P3 S
• Name: 2-oxopentadecyl-CoA
• PDB chain: 5g22 Chain A Residue 1000

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5g22 Structure-guided optimization of quinoline inhibitors of Plasmodium N-myristoyltransferase.
• Resolution: 2.32 Å
• Binding residue (original residue number in PDB): Y28 F30 W31 Y95 V96 L163 C164 V165 R170 S171 R173 A175 I179 T183 I186 W192 A194 Y196 T197 A198 L202 Y393
• Binding residue (residue number reindexed from 1): Y3 F5 W6 Y70 V71 L138 C139 V140 R145 S146 R148 A150 I154 T158 I161 W167 A169 Y171 T172 A173 L177 Y368
• Annotation score: 4

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

External links

• PDB: RCSB:5g22, PDBe:5g22, PDBj:5g22
• PDBsum: 5g22
• PubMed: 28626547
• UniProt: A5K1A2