Structure of PDB 8cd8 Chain A Binding Site BS05

Receptor Information

>8cd8 Chain A (length=262) Species: 188937 (Methanosarcina acetivorans C2A)

RMEIVKIPVVVHVVWNEEEENISDAQIQSQIDILNKDFRKLNSDVSQVPS
VWSNLIADLGIEFFLATKDPNGNQTTGITRTQTSVTFFTTSDEVKFASSG
GEDAWPADRYLNIWVCHVLKSEIGQDILGYAQFPGGPAETDGVVIVDAAF
GTTGTALPPFDKGRTATHEIGHWLNLYHIWGDELRFEDPCSRSDEVDDTP
NQADPNFGAPSYPHVSCSNGPNGDMFMNYMDYVDDKCMVMFTQGQATRVN
ACLDGPRSSFLA

Ligand information

• Ligand ID: AES
• InChI: InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
• InChIKey: MGSKVZWGBWPBTF-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=S(F)(=O)c1ccc(cc1)CCN
  OpenEye OEToolkits 1.7.6: c1cc(ccc1CCN)S(=O)(=O)F
  CACTVS 3.370: NCCc1ccc(cc1)[S](F)(=O)=O
• Formula: C8 H10 F N O2 S
• Name: 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE;
  AEBSF
• ChEMBL: CHEMBL1096339
• DrugBank: DB07347
• ZINC: ZINC000008034834
• PDB chain: 8cd8 Chain A Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8cd8 Structural insights into latency of the metallopeptidase ulilysin (lysargiNase) and its unexpected inhibition by a sulfonyl-fluoride inhibitor of serine peptidases.
• Resolution: 1.65 Å
• Binding residue (original residue number in PDB): I187 L188 G189 F220 Y292 V293 D295 M298
• Binding residue (residue number reindexed from 1): I127 L128 G129 F160 Y232 V233 D235 M238
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.4.24.-

Gene Ontology

Molecular Function

• GO:0008237 metallopeptidase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:8cd8, PDBe:8cd8, PDBj:8cd8
• PDBsum: 8cd8
• PubMed: 36857690
• UniProt: Q8TL28|ULIL_METAC Ulilysin (Gene Name=MA_3214)