Structure of PDB 5ue3 Chain A Binding Site BS04

Receptor Information

>5ue3 Chain A (length=228) Species: 9606 (Homo sapiens)

DRQLAEEYLYRYGYTRVAEMRGESKSLGPALLLLQKQLSLPETGELDSAT
LKAMRTPRCGVPDLGRFQTFEGDLKWHHHNITYWIQNYSEDLPRAVIDDA
FARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYPFDGKDGLLAH
AFPPGPGIQGDAHFDDDELWSLGKGQGYSLFLVAAHEFGHALGLDHSSVP
EALMYPMYRFTEGPPLHKDDVNGIRHLY

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 5ue3 Chain A Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ue3 Discovery of a highly selective chemical inhibitor of matrix metalloproteinase-9 (MMP-9) that allosterically inhibits zymogen activation.
• Resolution: 1.599 Å
• Binding residue (original residue number in PDB): S129 E130 D206
• Binding residue (residue number reindexed from 1): S89 E90 D166
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H226 E227 H230 H236
• Catalytic site (residue number reindexed from 1): H186 E187 H190 H196
• 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:5ue3, PDBe:5ue3, PDBj:5ue3
• PDBsum: 5ue3
• PubMed: 28860188
• UniProt: P14780|MMP9_HUMAN Matrix metalloproteinase-9 (Gene Name=MMP9)