Structure of PDB 4tr2 Chain A Binding Site BS04

Receptor Information

>4tr2 Chain A (length=471) Species: 5855 (Plasmodium vivax)

DDVHKIISELRFLQKVETILESSNMSVSDVEADANAYNPDRDAPKEELQK
LQDKKSLRLIVSENHATSPSFFEESLLQEDVVSFIQSKGKLSNLKNLKSM
IIDLNSDMTDEELAEYISLLERKGALIESDKLVGADYKFNDEYRNLQWGL
DLARLDETQDLINANRVSVTKICVIDSGIDYNHPDLRNNIDVNVKELHGR
KGVDDDSNGVVDDVYGANFVNNSGDPMDDNYHGTHVSGIISAVGNNGIGI
VGVDGHSKLVICKALDQHKLGRLGDMFKCIDYCISRQAHMINGSFSFDEY
SNIFNASVEHLRSLGILFFVSASNCAHDKLSKPDIAKCDLAVNHRYPPIL
SKTHNNVIAVANLKRDLDESYSLSVNSFYSNIYCQLAAPGTNIYSTTPMN
NYRKLNGTSMASPHVAAIASIVRSINPNLTYLQIVEILRNAIVKLPSLTE
RVSWGGYVDILRAVNLAIDSK

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 4tr2 Chain A Residue 804

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4tr2 A novel Plasmodium-specific prodomain fold regulates the malaria drug target SUB1 subtilase.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): E336 G339 R340 V343 D345 D352
• Binding residue (residue number reindexed from 1): E196 G199 R200 V203 D205 D212
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): D316 H372 N464 S549
• Catalytic site (residue number reindexed from 1): D176 H232 N324 S409
• Enzyme Commision number: 3.4.21.62: subtilisin.

Gene Ontology

Molecular Function

• GO:0004252 serine-type endopeptidase activity
• GO:0008236 serine-type peptidase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:4tr2, PDBe:4tr2, PDBj:4tr2
• PDBsum: 4tr2
• PubMed: 25204226
• UniProt: E6Y8B9