Structure of PDB 8k5w Chain A Binding Site BS04

Receptor Information
>8k5w Chain A (length=229) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLTDRQLAEEYLYRYGYTRVAEMRGESKSLGPALLLLQKQLSLPETGELD
SATLKAMRTPRCGVPDLGTFEGDLKWHHHNITYWIQNYSEDLPRAVIDDA
FARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYPFDGKDGLLAH
AFPPGPGIQGDAHFDDDELWSLGKGQGYSLFLVAAHEFGHALGLDHSSVP
EALMYPMYRFTEGPPLHKDDVNGIRHLYG
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain8k5w Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8k5w Discovery of novel indole derivatives as potent and selective inhibitors of proMMP-9 activation.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D131 D206 E208
Binding residue
(residue number reindexed from 1)		D91 D166 E168
Annotation score4
Enzymatic activity
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8k5w, PDBe:8k5w, PDBj:8k5w
PDBsum8k5w
PubMed37952596
UniProtP14780|MMP9_HUMAN Matrix metalloproteinase-9 (Gene Name=MMP9)

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