Structure of PDB 5ue3 Chain B Binding Site BS02

Receptor Information

>5ue3 Chain B (length=221) Species: 9606 (Homo sapiens)

DRQLAEEYLYRYGYTRVAEGPALLLLQKQLSLPETGELDSATLKAMRTPR
CGVPDLGRFQTFEGDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALW
SAVTPLTFTRVYSRDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGI
QGDAHFDDDELWSLGKGQGYSLFLVAAHEFGHALGLDHSSVPEALMYPMY
RFTEGPPLHKDDVNGIRHLYG

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: 5ue3 Chain B Residue 302

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): H175 D177 H190 H203
• Binding residue (residue number reindexed from 1): H127 D129 H142 H155
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H226 E227 H230 H236
• Catalytic site (residue number reindexed from 1): H178 E179 H182 H188
• 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)