Structure of PDB 4k60 Chain A Binding Site BS02

Receptor Information
>4k60 Chain A (length=219) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIGGTECKPHSRPYMAYLEIVTNGPSKFCGGFLIRRNFVLTAAHCAGRSI
TVTLGAHNITEEEDTWQKLEVIKQFRHPKYNTSTLHHDIMLLKLKEKASL
TLAVGTLPFVPPGRMCRVAGWGRTGVLKPGSDTLQEVKLRLMDPQACSHF
RDFDHNLQLCVGNPRKTKSAFKGDSGGPLLCAGAAQGIVSYGRSDAKPPA
VFTRISHYQPWINQILQAN
Ligand information
Ligand ID1P8
InChIInChI=1S/C8H6BrNO/c9-6-2-1-5-3-8(11)10-7(5)4-6/h1-2,4H,3H2,(H,10,11)
InChIKeyJARRYVQFBQVOBE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Brc1ccc2c(c1)NC(=O)C2
OpenEye OEToolkits 1.7.6c1cc2c(cc1Br)NC(=O)C2
CACTVS 3.370Brc1ccc2CC(=O)Nc2c1
FormulaC8 H6 Br N O
Name6-bromo-1,3-dihydro-2H-indol-2-one
ChEMBLCHEMBL2381492
DrugBank
ZINCZINC000002577874
PDB chain4k60 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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PDB4k60 Discovery of Potent, Selective Chymase Inhibitors via Fragment Linking Strategies.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		A190 F191 K192 G216 A226
Binding residue
(residue number reindexed from 1)		A170 F171 K172 G192 A200
Annotation score1
Binding affinityMOAD: ic50=570uM
PDBbind-CN: -logKd/Ki=3.24,IC50=570uM
BindingDB: IC50=570000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 K192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H44 D88 K172 G173 D174 S175 G176
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:4k60, PDBe:4k60, PDBj:4k60
PDBsum4k60
PubMed23659209
UniProtP23946|CMA1_HUMAN Chymase (Gene Name=CMA1)

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