Structure of PDB 3ki9 Chain A Binding Site BS01

Receptor Information

>3ki9 Chain A (length=467) Species: 93062 (Staphylococcus aureus subsp. aureus COL)

SMWKEKVQQYEDQIINDLKGLLAIESVRDDAKASEDAPVGPGPRKALDYM
YEIAHRDGFTTHDVDHIAGRIEAGKGNDVLGILCHVDVVPAGDGWDSNPF
EPVVTEDAIIARGTLDDKGPTIAAYYAIKILEDMNVDWKKRIHMIIGTDE
ESDWKCTDRYFKTEEMPTLGFAPDAEFPCIHGEKGITTFDLVQNKLQDEP
DYELITFKSGERYNMVPDHAEARVLVKENMTDVIQDFEYFLEQNHLQGDS
TVDSGILVLTVEGKAVHGMDPSIGVNAGLYLLKFLASLNLDNNAQAFVAF
SNRYLFNSDFGEKMGMKFHTDVMGDVTTNIGVITYDNENAGLFGINLRYP
EGFEFEKAMDRFANEIQQYGFEVKLGKVQPPHYVDKNDPFVQKLVTAYRN
QTNDMTEPYTIGGGTYARNLDKGVAFGAMFSDSEDLMHQKNEYITKKQLF
NATSIYLEAIYSLCVEE

Ligand information

• Ligand ID: MN
• InChI: InChI=1S/Mn/q+2
• InChIKey: WAEMQWOKJMHJLA-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mn+2]
  CACTVS 3.341: [Mn++]
• Formula: Mn
• Name: MANGANESE (II) ION
• DrugBank: DB06757
• PDB chain: 3ki9 Chain A Residue 470

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ki9 Crystal structure of Staphylococcus aureus metallopeptidase (Sapep) reveals large domain motions between the manganese-bound and apo-states
• Resolution: 2.9 Å
• Binding residue (original residue number in PDB): D115 E150 H440
• Binding residue (residue number reindexed from 1): D116 E151 H438
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 3.4.13.-

Gene Ontology

Molecular Function

• GO:0008237 metallopeptidase activity
• GO:0008270 zinc ion binding
• GO:0016787 hydrolase activity
• GO:0016805 dipeptidase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:3ki9, PDBe:3ki9, PDBj:3ki9
• PDBsum: 3ki9
• PubMed: 20610394
• UniProt: Q5HF23|PEPVL_STAAC Putative dipeptidase SACOL1801 (Gene Name=SACOL1801)