Structure of PDB 8k5y Chain B Binding Site BS06

Receptor Information
>8k5y Chain B (length=232) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLTDRQLAEEYLYRYGYTRVAEMRGESKSLGPALLLLQKQLSLPETGELD
SATLKAMRTPRCGVPDLGRFQTFEGDLKWHHHNITYWIQNYSEDLPRAVI
DDAFARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYPFDGKDGL
LAHAFPPGPGIQGDAHFDDDELWSLGKGQGYSLFLVAAHEFGHALGLDHS
SVPEALMYPMYRFTEGPPLHKDDVNGIRHLYG
Ligand information
Ligand IDVP6
InChIInChI=1S/C21H23FN4O2/c1-21(2,28)14-6-5-12-8-17(25-16(12)9-14)20(27)26-7-3-4-13-10-24-19(23)18(22)15(13)11-26/h5-6,8-10,25,28H,3-4,7,11H2,1-2H3,(H2,23,24)
InChIKeyGKQSKUWMVJZQIF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(c1ccc2cc([nH]c2c1)C(=O)N3CCCc4cnc(c(c4C3)F)N)O
CACTVS 3.385CC(C)(O)c1ccc2cc([nH]c2c1)C(=O)N3CCCc4cnc(N)c(F)c4C3
FormulaC21 H23 F N4 O2
Name(3-azanyl-4-fluoranyl-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-oxidanylpropan-2-yl)-1H-indol-2-yl]methanone
ChEMBL
DrugBank
ZINC
PDB chain8k5y Chain B Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8k5y Discovery of novel indole derivatives as potent and selective inhibitors of proMMP-9 activation.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		R106 F107 Q108 F110 Y179 A191 F192 P193 L234 D235
Binding residue
(residue number reindexed from 1)		R69 F70 Q71 F73 Y142 A154 F155 P156 L197 D198
Annotation score1
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:8k5y, PDBe:8k5y, PDBj:8k5y
PDBsum8k5y
PubMed37952596
UniProtP14780|MMP9_HUMAN Matrix metalloproteinase-9 (Gene Name=MMP9)

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