Structure of PDB 8k5w Chain A Binding Site BS06

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 IDVOO
InChIInChI=1S/C26H26FN5O2/c1-28-22-15-21(27)13-19-14-23(30-24(19)22)26(34)32-10-6-17-4-5-18(12-20(17)16-32)25(33)29-7-11-31-8-2-3-9-31/h2-5,8-9,12-15,28,30H,6-7,10-11,16H2,1H3,(H,29,33)
InChIKeyTWEWJYKJVHDAKD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1cc(cc2c1[nH]c(c2)C(=O)N3CCc4ccc(cc4C3)C(=O)NCCn5cccc5)F
CACTVS 3.385CNc1cc(F)cc2cc([nH]c12)C(=O)N3CCc4ccc(cc4C3)C(=O)NCCn5cccc5
FormulaC26 H26 F N5 O2
Name2-[[5-fluoranyl-7-(methylamino)-1H-indol-2-yl]carbonyl]-N-(2-pyrrol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8k5w 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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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)		V101 P102 D103 F110 H190 A191 F192 P193 H230 G233 L234 D235
Binding residue
(residue number reindexed from 1)		V64 P65 D66 F70 H150 A151 F152 P153 H190 G193 L194 D195
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:8k5w, PDBe:8k5w, PDBj:8k5w
PDBsum8k5w
PubMed37952596
UniProtP14780|MMP9_HUMAN Matrix metalloproteinase-9 (Gene Name=MMP9)

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