Structure of PDB 8k5x Chain A Binding Site BS06

Receptor Information
>8k5x Chain A (length=230) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTDRQLAEEYLYRYGYTRVAEMRGESKSLGPALLLLQKQLSLPETGELDS
ATLKAMRTPRCGVPDLGRQTFEGDLKWHHHNITYWIQNYSEDLPRAVIDD
AFARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYPFDGKDGLLA
HAFPPGPGIQGDAHFDDDELWSLGKGQGYSLFLVAAHEFGHALGLDHSSV
PEALMYPMYRFTEGPPLHKDDVNGIRHLYG
Ligand information
Ligand IDVOZ
InChIInChI=1S/C21H21N3O/c25-21(24-9-1-2-17-12-22-8-7-18(17)13-24)20-11-16-6-5-15(14-3-4-14)10-19(16)23-20/h5-8,10-12,14,23H,1-4,9,13H2
InChIKeyFOEUSFMNKKBIIE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc2c1cc([nH]2)C(=O)N3CCCc4cnccc4C3)C5CC5
CACTVS 3.385O=C(N1CCCc2cnccc2C1)c3[nH]c4cc(ccc4c3)C5CC5
FormulaC21 H21 N3 O
Name(6-cyclopropyl-1~{H}-indol-2-yl)-(5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)methanone
ChEMBL
DrugBank
ZINC
PDB chain8k5x Chain A Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8k5x Discovery of novel indole derivatives as potent and selective inhibitors of proMMP-9 activation.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V101 P102 R106 Q108 F110 Y179 A191 F192 P193 G233 L234 D235
Binding residue
(residue number reindexed from 1)		V63 P64 R68 Q69 F71 Y140 A152 F153 P154 G194 L195 D196
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:8k5x, PDBe:8k5x, PDBj:8k5x
PDBsum8k5x
PubMed37952596
UniProtP14780|MMP9_HUMAN Matrix metalloproteinase-9 (Gene Name=MMP9)

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