Structure of PDB 5ue4 Chain A Binding Site BS01

Receptor Information

>5ue4 Chain A (length=227) Species: 9606 (Homo sapiens)

TDRQLAEEYLYRYGYTRVAEMRGESLGPALLLLQKQLSLPETGELDSATL
KAMRTPRCGVPDLGRFQTFEGDLKWHHHNITYWIQNYSEDLPRAVIDDAF
ARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYPFDGKDGLLAHA
FPPGPGIQGDAHFDDDELWSLGKGQGYSLFLVAAHEFGHALGLDHSSVPE
ALMYPMYRFTEGPPLHKDDVNGIRHLY

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 5ue4 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ue4 Discovery of a highly selective chemical inhibitor of matrix metalloproteinase-9 (MMP-9) that allosterically inhibits zymogen activation.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): C99 H226 H230 H236
• Binding residue (residue number reindexed from 1): C58 H185 H189 H195
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H226 E227 H230 H236
• Catalytic site (residue number reindexed from 1): H185 E186 H189 H195
• Enzyme Commision number: 3.4.24.35: gelatinase B.

Gene Ontology

Molecular Function

• GO:0004222 metalloendopeptidase activity
• GO:0008237 metallopeptidase activity
• GO:0008270 zinc ion binding

Biological Process

• GO:0006508 proteolysis

Cellular Component

• GO:0031012 extracellular matrix

External links

• PDB: RCSB:5ue4, PDBe:5ue4, PDBj:5ue4
• PDBsum: 5ue4
• PubMed: 28860188
• UniProt: P14780|MMP9_HUMAN Matrix metalloproteinase-9 (Gene Name=MMP9)