Structure of PDB 8f78 Chain D Binding Site BS01

Receptor Information
>8f78 Chain D (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFDPAEKYKMDHRRRGIALIFNHERFFWHLTLPERRGTCADRDNLTRRFS
DLGFEVKCFNDLKAEELLLKIHEVSTVSHADADCFVCVFLSHGEGNHIYA
YDAKIEIQTLTGLFKGDKCHSLVGKPKIFIIQAARGNTNITEVDAASVYT
LPAGADFLMCYSVAEGYYSHRETVNGSWYIQDLCEMLGKYGSSLEFTELL
TLVNRKVSQRRVDFCKDPSAIGKKQVPCFASMLTKKLHFFPKSNENL
Ligand information
Ligand ID2J6
InChIInChI=1S/C16H13FN4O/c17-12-5-4-11(14(22)9-12)10-21-16-13(3-1-6-18-16)15-19-7-2-8-20-15/h1-9,22H,10H2,(H,18,21)
InChIKeyYTVDOVJPKJLMHL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1cc(F)ccc1CNc2ncccc2c3ncccn3
ACDLabs 12.01Fc1ccc(c(O)c1)CNc2ncccc2c3ncccn3
OpenEye OEToolkits 1.7.6c1cc(c(nc1)NCc2ccc(cc2O)F)c3ncccn3
FormulaC16 H13 F N4 O
Name5-fluoro-2-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}methyl)phenol
ChEMBLCHEMBL3613794
DrugBank
ZINCZINC000095920687
PDB chain8f78 Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8f78 A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
Resolution2.65 Å
Binding residue
(original residue number in PDB)		Y198 L200
Binding residue
(residue number reindexed from 1)		Y149 L151
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8f78, PDBe:8f78, PDBj:8f78
PDBsum8f78
PubMed37406165
UniProtP55212|CASP6_HUMAN Caspase-6 (Gene Name=CASP6)

[Back to BioLiP]