Structure of PDB 8f78 Chain C Binding Site BS01

Receptor Information
>8f78 Chain C (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFDPAEKYKMDHRRRGIALIFNHERFFWHLTLPERRGTCADRDNLTRRFS
DLGFEVKCFNDLKAEELLLKIHEVSTVSHADADCFVCVFLSHGEGNHIYA
YDAKIEIQTLTGLFKGDKCHSLVGKPKIFIIQAARGNQHTNITEVDAASV
YTLPAGADFLMCYSVAEGYYSHRETVNGSWYIQDLCEMLGKYGSSLEFTE
LLTLVNRKVSQRRVDFCKDPSAIGKKQVPCFASMLTKKLHFFPKSN
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
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PDB8f78 A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
Resolution2.65 Å
Binding residue
(original residue number in PDB)		S196 V197 Y198 T199 E214
Binding residue
(residue number reindexed from 1)		S149 V150 Y151 T152 E167
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8f78, PDBe:8f78, PDBj:8f78
PDBsum8f78
PubMed37406165
UniProtP55212|CASP6_HUMAN Caspase-6 (Gene Name=CASP6)

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