Structure of PDB 3s70 Chain A Binding Site BS03

Receptor Information
>3s70 Chain A (length=241) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FDPAEKYKMDHRRRGIALIFNHERFFWHLTLPERRGTCADRDNLTRRFSD
LGFEVKCFNDLKAEELLLKIHEVSTVSHADADCFVCVFLSHGEGNHIYAY
DAKIEIQTLTGLFKGDKCHSLVGKPKIFIIQACRGNQHDVPVIPLVYTLP
AGADFLMCYSVAEGYYSHRETVNGSWYIQDLCEMLGKYGSSLEFTELLTL
VNRKVSQRRVDFCKDPSAIGKKQVPCFASMLTKKLHFFPKS
Ligand information
Ligand IDCAC
InChIInChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1
InChIKeyOGGXGZAMXPVRFZ-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[As](=O)(C)[O-]
CACTVS 3.370C[As](C)([O-])=O
ACDLabs 12.01[O-][As](=O)(C)C
FormulaC2 H6 As O2
NameCACODYLATE ION;
dimethylarsinate
ChEMBL
DrugBank
ZINC
PDB chain3s70 Chain A Residue 6 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3s70 Get phases from arsenic anomalous scattering: de novo SAD phasing of two protein structures crystallized in cacodylate buffer
Resolution1.625 Å
Binding residue
(original residue number in PDB)		T75 C87
Binding residue
(residue number reindexed from 1)		T45 C57
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) P62 E63 H121 G122 C163 R164
Catalytic site (residue number reindexed from 1) P32 E33 H91 G92 C133 R134
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:3s70, PDBe:3s70, PDBj:3s70
PDBsum3s70
PubMed21912678
UniProtP55212|CASP6_HUMAN Caspase-6 (Gene Name=CASP6)

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