Structure of PDB 5a24 Chain A Binding Site BS01

Receptor Information

>5a24 Chain A (length=222) Species: 4362 (Dionaea muscipula)

VPAAVDWRTAGAVTPVKNQQQCGCCWAFSAVAAIEGATQIKTGTLTSLSE
EQIVDCDTNGNDKGCNGGTPDGAFQYVVNNQGIDTESDYPYTAGGGSPGT
CSASSYQPAASITGYQDVPANNEQALQQAAATQPISVAIDASDPSFQSYS
SGIYSGPCNTNLDHAVTVVGYGTDPNSGNSYWIVKNSWGTSWGQEGYIWM
QMGLNAPYGVCGIAMQASYPTA

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: 5a24 Chain A Residue 1224

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5a24 Enzymatic and Structural Characterization of the Major Endopeptidase in the Venus Flytrap Digestion Fluid.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): Q20 G24 C26 W27 G69 D164 H165
• Binding residue (residue number reindexed from 1): Q19 G23 C25 W26 G68 D163 H164
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Q20 C26 H165 N187
• Catalytic site (residue number reindexed from 1): Q19 C25 H164 N186

Gene Ontology

Molecular Function

• GO:0008234 cysteine-type peptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:5a24, PDBe:5a24, PDBj:5a24
• PDBsum: 5a24
• PubMed: 26627834
• UniProt: A0A0E3GLN3