Structure of PDB 4k5z Chain A Binding Site BS02

Receptor Information
>4k5z Chain A (length=220) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIGGTECKPHSRPYMAYLEIVTSNGPSKFCGGFLIRRNFVLTAAHCAGRS
ITVTLGAHNITEEEDTWQKLEVIKQFRHPKYNTSTLHHDIMLLKLKEKAS
LTLAVGTLPFVPPGRMCRVAGWGRTGVLKPGSDTLQEVKLRLMDPQACSH
FRDFDHNLQLCVGNPRKTKSAFKGDSGGPLLCAGAAQGIVSYGRSDAKPP
AVFTRISHYQPWINQILQAN
Ligand information
Ligand ID1P7
InChIInChI=1S/C8H6ClNO/c9-6-2-1-5-4-10-8(11)7(5)3-6/h1-3H,4H2,(H,10,11)
InChIKeyVCEOKEOSVQLRNW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Clc1ccc2CNC(=O)c2c1
ACDLabs 12.01Clc1cc2C(=O)NCc2cc1
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)C(=O)NC2
FormulaC8 H6 Cl N O
Name6-chloro-2,3-dihydro-1H-isoindol-1-one
ChEMBLCHEMBL2381486
DrugBank
ZINCZINC000039237328
PDB chain4k5z Chain A Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4k5z Discovery of Potent, Selective Chymase Inhibitors via Fragment Linking Strategies.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A190 F191 S195 G216 A226
Binding residue
(residue number reindexed from 1)		A171 F172 S176 G193 A201
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.00,IC50>1000uM
BindingDB: IC50=>1000000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 K192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H45 D89 K173 G174 D175 S176 G177
Enzyme Commision number 3.4.21.39: chymase.
Gene Ontology
Molecular Function
GO:0004175 endopeptidase activity
GO:0004252 serine-type endopeptidase activity
GO:0008236 serine-type peptidase activity
GO:0042277 peptide binding
Biological Process
GO:0002003 angiotensin maturation
GO:0006508 proteolysis
GO:0006518 peptide metabolic process
GO:0016485 protein processing
GO:0022617 extracellular matrix disassembly
GO:0030163 protein catabolic process
GO:0030901 midbrain development
GO:0034769 basement membrane disassembly
GO:0045766 positive regulation of angiogenesis
GO:0050727 regulation of inflammatory response
GO:0071333 cellular response to glucose stimulus
GO:0140447 cytokine precursor processing
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0030141 secretory granule
GO:0036464 cytoplasmic ribonucleoprotein granule
GO:0043231 intracellular membrane-bounded organelle
GO:0062023 collagen-containing extracellular matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4k5z, PDBe:4k5z, PDBj:4k5z
PDBsum4k5z
PubMed23659209
UniProtP23946|CMA1_HUMAN Chymase (Gene Name=CMA1)

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