Structure of PDB 8f9c Chain B Binding Site BS01

Receptor Information
>8f9c Chain B (length=245) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFDPAEKYKMDHRRRGIALIFNHERFFWHLTLPERRGTCADRDNLTRRFS
DLGFEVKCFNDLKAEELLLKIHEVSTVSHADADCFVCVFLSHGEGNHIYA
YDAKIEIQTLTGLFKGDKCHSLVGKPKIFIIQAARGNQTNITEVDAASVY
TLPAGADFLMCYSVAEGYYSHRETVNGSWYIQDLCEMLGKYGSSLEFTEL
LTLVNRKVSQRRVDFCKDPSAIGKKQVPCFASMLTKKLHFFPKSN
Ligand information
Ligand IDXN9
InChIInChI=1S/C14H12FN5O/c15-10-4-3-9(12(21)6-10)7-17-13-11(2-1-5-16-13)14-18-8-19-20-14/h1-6,8,21H,7H2,(H,16,17)(H,18,19,20)
InChIKeyQRRUXNVQGIXBIR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(nc1)NCc2ccc(cc2O)F)c3[nH]cnn3
ACDLabs 12.01Fc1ccc(CNc2ncccc2c2nnc[NH]2)c(O)c1
CACTVS 3.385Oc1cc(F)ccc1CNc2ncccc2c3[nH]cnn3
FormulaC14 H12 F N5 O
Name5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol
ChEMBL
DrugBank
ZINC
PDB chain8f9c Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8f9c A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y198 L200 P201
Binding residue
(residue number reindexed from 1)		Y150 L152 P153
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.22.59: caspase-6.
Gene Ontology
Molecular Function
GO:0004175 endopeptidase activity
GO:0004197 cysteine-type endopeptidase activity
GO:0005515 protein binding
GO:0008234 cysteine-type peptidase activity
GO:0042802 identical protein binding
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:0002218 activation of innate immune response
GO:0006508 proteolysis
GO:0006915 apoptotic process
GO:0016540 protein autoprocessing
GO:0030855 epithelial cell differentiation
GO:0043065 positive regulation of apoptotic process
GO:0043067 regulation of programmed cell death
GO:0043525 positive regulation of neuron apoptotic process
GO:0051604 protein maturation
GO:0060545 positive regulation of necroptotic process
GO:0070269 pyroptotic inflammatory response
GO:0072332 intrinsic apoptotic signaling pathway by p53 class mediator
GO:0072734 cellular response to staurosporine
GO:0097194 execution phase of apoptosis
GO:0097284 hepatocyte apoptotic process
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8f9c, PDBe:8f9c, PDBj:8f9c
PDBsum8f9c
PubMed37406165
UniProtP55212|CASP6_HUMAN Caspase-6 (Gene Name=CASP6)

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