Structure of PDB 8fbv Chain B Binding Site BS01

Receptor Information
>8fbv 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 IDXOW
InChIInChI=1S/C15H13FN4O/c16-11-4-3-10(13(21)8-11)9-20-15-12(2-1-5-17-15)14-18-6-7-19-14/h1-8,21H,9H2,(H,17,20)(H,18,19)
InChIKeyMFPPUJHTLAJSCS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1cc(F)ccc1CNc2ncccc2c3[nH]ccn3
OpenEye OEToolkits 2.0.7c1cc(c(nc1)NCc2ccc(cc2O)F)c3[nH]ccn3
ACDLabs 12.01Fc1ccc(CNc2ncccc2c2ncc[NH]2)c(O)c1
FormulaC15 H13 F N4 O
Name5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol
ChEMBL
DrugBank
ZINC
PDB chain8fbv Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fbv A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
Resolution2.86 Å
Binding residue
(original residue number in PDB)		S196 Y198 T199 E214
Binding residue
(residue number reindexed from 1)		S148 Y150 T151 E166
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:8fbv, PDBe:8fbv, PDBj:8fbv
PDBsum8fbv
PubMed37406165
UniProtP55212|CASP6_HUMAN Caspase-6 (Gene Name=CASP6)

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