Structure of PDB 6shh Chain H Binding Site BS01
Receptor Information
>6shh Chain H (length=224) Species:
9606
(Homo sapiens) [
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IIDGAPCARGSHPWQVALLSGNQLHCGGVLVNERWVLTAAHCKMNEYTVH
LGSDTLGDRRAQRIKASKSFRHPGYSTQTHVNDLMLVKLNSQARLSSMVK
KVRLPSRCEPPGTTCTVSGWGTTTSPDVTFPSDLMCVDVKLISPQDCTKV
YKDLLENSMLCAGIPDSKKNACNGDSGGPLVCRGTLQGLVSWGTFPCGQP
NDPGVYTQVCKFTKWINDTMKKHR
Ligand information
Ligand ID
SH7
InChI
InChI=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
InChIKey
BZDNWZYKPRTPIF-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.385
Cc1ccc2OC(=O)C(=Cc2c1)C(=O)Oc3cccc(Cl)c3
OpenEye OEToolkits 2.0.7
Cc1ccc2c(c1)C=C(C(=O)O2)C(=O)Oc3cccc(c3)Cl
Formula
C17 H11 Cl O4
Name
(3-chlorophenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate
ChEMBL
CHEMBL383153
DrugBank
ZINC
ZINC000013676449
PDB chain
6shh Chain D Residue 350 [
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Receptor-Ligand Complex Structure
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PDB
6shh
Structural Studies on the Inhibitory Binding Mode of Aromatic Coumarinic Esters to Human Kallikrein-Related Peptidase 7.
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
T96 Q97
Binding residue
(residue number reindexed from 1)
T77 Q78
Annotation score
1
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
PDBsum
6shh
PubMed
32374603
UniProt
P49862
|KLK7_HUMAN Kallikrein-7 (Gene Name=KLK7)
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