Structure of PDB 3gzl Chain A Binding Site BS01

Receptor Information

>3gzl Chain A (length=81) Species: 5833 (Plasmodium falciparum)

SSLKSTFDDIKKIISKQLSVEEDKIQMNSNFTKDLGADSLDLVELIMALE
EKFNVTISDQDALKINTVQDAIDYIEKNNKQ

Ligand information

• Ligand ID: PNS
• InChI: InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1
• InChIKey: JDMUPRLRUUMCTL-VIFPVBQESA-N
• SMILES:
  CACTVS 3.341: CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
  ACDLabs 10.04: O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
  OpenEye OEToolkits 1.5.0: CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
  OpenEye OEToolkits 1.5.0: CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
  CACTVS 3.341: CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
• Formula: C11 H23 N2 O7 P S
• Name: 4'-PHOSPHOPANTETHEINE
• DrugBank: DB03912
• PDB chain: 3gzl Chain A Residue 100

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3gzl Plasmodium falciparum acyl carrier protein crystal structures in disulfide-linked and reduced states and their prevalence during blood stage growth.
• Resolution: 2.55 Å
• Binding residue (original residue number in PDB): S39 A62
• Binding residue (residue number reindexed from 1): S39 A62
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): D38
• Catalytic site (residue number reindexed from 1): D38

Gene Ontology

Molecular Function

• GO:0000036 acyl carrier activity

Biological Process

• GO:0006633 fatty acid biosynthetic process

External links

• PDB: RCSB:3gzl, PDBe:3gzl, PDBj:3gzl
• PDBsum: 3gzl
• PubMed: 19768685
• UniProt: O77077