Structure of PDB 6ahs Chain A Binding Site BS01

Receptor Information
>6ahs Chain A (length=224) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIDGYKCKEGSHPWQVALLKGNQLHCGGVLVDKYWVLTAAHCKMGQYQVQ
LGSDKIGDQSAQKIKATKSFRHPGYSTKTHVNDIMLVRLDEPVKMSSKVE
AVQLPEHCEPPGTSCTVSGWGTTTSPDVTFPSDLMCSDVKLISSRECKKV
YKDLLGKTMLCAGIPDSKTNTCNGDSGGPLVCNDTLQGLVSWGTYPCGQP
NDPGVYTQVCKYKRWVMETMKTHR
Ligand information
Ligand ID9YO
InChIInChI=1S/C19H18ClN3O2S/c1-12-7-8-18-14(9-12)15(17-10-21-13(2)22-17)11-23(18)26(24,25)19-6-4-3-5-16(19)20/h3-9,11,17H,10H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyQKLXECCUITXSOU-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc2n(cc([CH]3CNC(=N3)C)c2c1)[S](=O)(=O)c4ccccc4Cl
ACDLabs 12.01c4(S(=O)(n3c1ccc(C)cc1c(C2CNC(C)=N2)c3)=O)ccccc4Cl
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)c(cn2S(=O)(=O)c3ccccc3Cl)C4CNC(=N4)C
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)c(cn2S(=O)(=O)c3ccccc3Cl)[C@@H]4CNC(=N4)C
CACTVS 3.385Cc1ccc2n(cc([C@@H]3CNC(=N3)C)c2c1)[S](=O)(=O)c4ccccc4Cl
FormulaC19 H18 Cl N3 O2 S
Name1-[(2-chlorophenyl)sulfonyl]-5-methyl-3-[(4R)-2-methyl-4,5-dihydro-1H-imidazol-4-yl]-1H-indole
ChEMBL
DrugBank
ZINC
PDB chain6ahs Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6ahs Discovery and structure-activity relationship of imidazolinylindole derivatives as kallikrein 7 inhibitors.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		H57 H99 T190 C191 N192 S214 W215 G216 T217 C220
Binding residue
(residue number reindexed from 1)		H41 H80 T171 C172 N173 S191 W192 G193 T194 C197
Annotation score1
Binding affinityMOAD: ic50=1.5uM
BindingDB: IC50=1500nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 N192 G193 D194 S195
Catalytic site (residue number reindexed from 1) H41 D83 N173 G174 D175 S176
Enzyme Commision number 3.4.21.117: stratum corneum chymotryptic enzyme.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0008233 peptidase activity
GO:0008236 serine-type peptidase activity
Biological Process
GO:0002803 positive regulation of antibacterial peptide production
GO:0006508 proteolysis
Cellular Component
GO:0001533 cornified envelope
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0097209 epidermal lamellar body

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6ahs, PDBe:6ahs, PDBj:6ahs
PDBsum6ahs
PubMed30522951
UniProtQ91VE3|KLK7_MOUSE Kallikrein-7 (Gene Name=Klk7)

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