Structure of PDB 1n6e Chain I Binding Site BS02

Receptor Information
>1n6e Chain I (length=1023) Species: 2303 (Thermoplasma acidophilum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPNLLLNPDIHGDRIIFVCCDDLWEHDLKSGSTRKIVSNLGVINNARFFP
DGRKIAIRVMRGSSLNTADLYFYNGENGEIKRITYFSGKSTGRRMFTDVA
GFDPDGNLIISTDAMQPFSSMTCLYRVENDGINFVPLNLGPATHILFADG
RRVIGRNTFELPHWKGYRGGTRGKIWIEVNSGAFKKIVDMSTHVSSPVIV
GHRIYFITDIDGFGQIYSTDLDGKDLRKHTSFTDYYPRHLNTDGRRILFS
KGGSIYIFNPDTEKIEKIEIGDLESPEDRIISIPSKFAEDFSPLDGDLIA
FVSRGQAFIQDVSGTYVLKVPEPLRIRYVRRGGDTKVAFIHGTREGDFLG
IYDYRTGKAEKFEENLGNVFAMGVDRNGKFAVVANDRFEIMTVDLETGKP
TVIERSREAMITDFTISDNSRFIAYGFPLKHGETDGYVMQAIHVYDMEGR
KIFAATTENSHDYAPAFDADSKNLYYLSYRSLDPSPDRVVLNFSFEVVSK
PFVIPLIPGSPNPTKLVPRSMTSEAGEYDLNDMYKRSSPINVDPGDYRMI
IPLESSILIYSVPVHGEFAAYYQGAPEKGVLLKYDVKTRKVTEVKNNLTD
LRLSADRKTVMVRKDDGKIYTFPLEKPEDERTVETDKRPLVSSIHEEFLQ
MYDEAWKLARDNYWNEAVAKEISERIYEKYRNLVPLCKTRYDLSNVIVEM
QGEYRTSHSYEMGGTFTDKDPFRSGRIACDFKLDGDHYVVAKAYAGDYSN
EGEKSPIFEYGIDPTGYLIEDIDGETVGAGSNIYRVLSEKAGTSARIRLS
GKGGDKRDLMIDILDDDRFIRYRSWVEANRRYVHERSKGTIGYIHIPDMG
MMGLNEFYRLFINESSYQGLIVDVRFNGGGFVSQLIIEKLMNKRIGYDNP
RRGTLSPYPTNSVRGKIIAITNEYAGSDGDIFSFSFKKLGLGKLIGTRTW
GGVVGITPKRRLIDGTVLTQPEFAFWFRDAGFGVENYGVDPDVEIEYAPH
DYLSGKDPQIDYAIDALIEELRN
Ligand information
Ligand IDCHM
InChIInChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2
InChIKeySUNMBRGCANLOEG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C(=O)CCl)Cl
CACTVS 2.87ClCC(=O)CCl
FormulaC3 H4 Cl2 O
Name1,3-DICHLORO-PROPAN-2-ONE;
Bis(chloromethyl) ketone
ChEMBLCHEMBL1231783
DrugBank
ZINCZINC000001648213
PDB chain1n6e Chain J Residue 2213 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1n6e Navigation Inside a Protease: Substrate Selection and Product Exit in the Tricorn Protease from Thermoplasma acidophilum
Resolution2.6 Å
Binding residue
(original residue number in PDB)		H746 S965
Binding residue
(residue number reindexed from 1)		H708 S927
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H746 G918 S965 D966
Catalytic site (residue number reindexed from 1) H708 G880 S927 D928
Enzyme Commision number 3.4.21.-
Gene Ontology
Molecular Function
GO:0008236 serine-type peptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1n6e, PDBe:1n6e, PDBj:1n6e
PDBsum1n6e
PubMed12470958
UniProtP96086|TRI_THEAC Tricorn protease (Gene Name=tri)

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