Structure of PDB 6shh Chain A Binding Site BS01

Receptor Information
>6shh Chain A (length=224) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIDGAPCARGSHPWQVALLSGNQLHCGGVLVNERWVLTAAHCKMNEYTVH
LGSDTLGDRRAQRIKASKSFRHPGYSTQTHVNDLMLVKLNSQARLSSMVK
KVRLPSRCEPPGTTCTVSGWGTTTSPDVTFPSDLMCVDVKLISPQDCTKV
YKDLLENSMLCAGIPDSKKNACNGDSGGPLVCRGTLQGLVSWGTFPCGQP
NDPGVYTQVCKFTKWINDTMKKHR
Ligand information
Ligand IDSH7
InChIInChI=1S/C17H11ClO4/c1-10-5-6-15-11(7-10)8-14(17(20)22-15)16(19)21-13-4-2-3-12(18)9-13/h2-9H,1H3
InChIKeyBZDNWZYKPRTPIF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc2OC(=O)C(=Cc2c1)C(=O)Oc3cccc(Cl)c3
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)C=C(C(=O)O2)C(=O)Oc3cccc(c3)Cl
FormulaC17 H11 Cl O4
Name(3-chlorophenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate
ChEMBLCHEMBL383153
DrugBank
ZINCZINC000013676449
PDB chain6shh Chain A Residue 350 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6shh Structural Studies on the Inhibitory Binding Mode of Aromatic Coumarinic Esters to Human Kallikrein-Related Peptidase 7.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L40 H41 C42 H57 N192 G193 S195
Binding residue
(residue number reindexed from 1)		L24 H25 C26 H41 N173 G174 S176
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 N192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H41 D83 N173 G174 D175 S176 G177
Enzyme Commision number 3.4.21.117: stratum corneum chymotryptic enzyme.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
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
GO:0008544 epidermis development
GO:0022617 extracellular matrix disassembly
Cellular Component
GO:0001533 cornified envelope
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0030141 secretory granule
GO:0097209 epidermal lamellar body

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6shh, PDBe:6shh, PDBj:6shh
PDBsum6shh
PubMed32374603
UniProtP49862|KLK7_HUMAN Kallikrein-7 (Gene Name=KLK7)

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