Structure of PDB 5v6u Chain B Binding Site BS01

Receptor Information
>5v6u Chain B (length=213) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTRDRTYQYNMNFEKLGKCIIINNKNFDKVTGMGVRNGTDKDAEALFKCF
RSLGFDVIVYNDCSCAKMQDLLKKASEEDHTNAACFACILLSHGEENVIY
GKDGVTPIKDLTAHFRGDRCKTLLEKPKLFFIQACRKIPVEADFLFAYST
VPSWRSPGRGSWFVQALCSILEEHGKDLEIMQILTRVNDRVARHFKQIPC
VVSMLTKELYFSQ
Ligand information
Ligand ID8YM
InChIInChI=1S/C15H12O3S/c1-10(16)11-6-2-4-8-13(11)19-14-9-5-3-7-12(14)15(17)18/h2-9H,1H3,(H,17,18)
InChIKeyUVKUNTVZWDIEDN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)c1ccccc1Sc2ccccc2C(=O)O
CACTVS 3.385CC(=O)c1ccccc1Sc2ccccc2C(O)=O
ACDLabs 12.01c1ccc(c(c1)Sc2c(cccc2)C(O)=O)C(C)=O
FormulaC15 H12 O3 S
Name2-[(2-acetylphenyl)sulfanyl]benzoic acid
ChEMBL
DrugBank
ZINCZINC000000161528
PDB chain5v6u Chain B Residue 401 [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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PDB5v6u Allosteric Tuning of Caspase-7: A Fragment-Based Drug Discovery Approach.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		K160 T163 A164 R167 E216 F219 F221 Y223 M294
Binding residue
(residue number reindexed from 1)		K109 T112 A113 R116 E141 F144 F146 Y148 M204
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.26,Ki=5470uM
Enzymatic activity
Catalytic site (original residue number in PDB) G85 V86 H144 G145 C186
Catalytic site (residue number reindexed from 1) G34 V35 H93 G94 C135
Enzyme Commision number 3.4.22.60: caspase-7.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0004190 aspartic-type endopeptidase activity
GO:0004197 cysteine-type endopeptidase activity
GO:0005515 protein binding
GO:0008233 peptidase activity
GO:0008234 cysteine-type peptidase activity
GO:0097153 cysteine-type endopeptidase activity involved in apoptotic process
GO:0097200 cysteine-type endopeptidase activity involved in execution phase of apoptosis
Biological Process
GO:0006508 proteolysis
GO:0006915 apoptotic process
GO:0007507 heart development
GO:0009411 response to UV
GO:0016485 protein processing
GO:0030163 protein catabolic process
GO:0042742 defense response to bacterium
GO:0043525 positive regulation of neuron apoptotic process
GO:0044346 fibroblast apoptotic process
GO:0051146 striated muscle cell differentiation
GO:0051402 neuron apoptotic process
GO:0051604 protein maturation
GO:0070227 lymphocyte apoptotic process
GO:0071222 cellular response to lipopolysaccharide
GO:0071887 leukocyte apoptotic process
GO:0072734 cellular response to staurosporine
GO:0097194 execution phase of apoptosis
GO:1905686 positive regulation of plasma membrane repair
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5v6u, PDBe:5v6u, PDBj:5v6u
PDBsum5v6u
PubMed28940929
UniProtP55210|CASP7_HUMAN Caspase-7 (Gene Name=CASP7)

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