Structure of PDB 1cv8 Chain A Binding Site BS01

Receptor Information

>1cv8 Chain A (length=173) Species: 1280 (Staphylococcus aureus)

NEQYVNKLENFKIRETQGNNGWCAGYTMSALLNATYNTNKYHAEAVMRFL
HPNLQGQQFQFTGLTPREMIYFGQTQGRSPQLLNRMTTYNEVDNLTKNNK
GIAILGSRVESRNGMHAGHAMAVVGNAKLNNGQEVIIIWNPWDNGFMTQD
AKNNVIPVSNGDHYQWYSSIYGY

Ligand information

• Ligand ID: E64
• InChI: InChI=1S/C15H29N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)(H4,16,17,19)/p+1/t10-,11-/m0/s1
• InChIKey: QPQNJAXBPHVASB-QWRGUYRKSA-O
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)C[C@@H](C(=O)NCCCCNC(=[NH2+])N)NC(=O)[C@H](CC(=O)O)O
  OpenEye OEToolkits 1.5.0: CC(C)CC(C(=O)NCCCCNC(=[NH2+])N)NC(=O)C(CC(=O)O)O
  CACTVS 3.341: CC(C)C[C@H](NC(=O)[C@@H](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]
  CACTVS 3.341: CC(C)C[CH](NC(=O)[CH](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]
  ACDLabs 10.04: O=C(O)CC(O)C(=O)NC(C(=O)NCCCCNC(=[NH2+])\N)CC(C)C
• Formula: C15 H30 N5 O5
• Name: N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE
• DrugBank: DB04276
• PDB chain: 1cv8 Chain A Residue 176

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1cv8 Crystal Structure of a Thiol Proteinase from Staphylococcus Aureus V-8 in the E-64 Inhibitor Complex
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): Q18 G22 C24 T63 G64 L65 E69 G119 H120
• Binding residue (residue number reindexed from 1): Q17 G21 C23 T62 G63 L64 E68 G118 H119
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Q18 C24 H120 N141
• Catalytic site (residue number reindexed from 1): Q17 C23 H119 N140
• Enzyme Commision number: 3.4.22.48: staphopain.

Gene Ontology

Molecular Function

• GO:0008234 cysteine-type peptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:1cv8, PDBe:1cv8, PDBj:1cv8
• PDBsum: 1cv8
• UniProt: P81297|SSPP_STAAU Staphopain A (Gene Name=sspP)