Structure of PDB 6h8t Chain J Binding Site BS01

Receptor Information
>6h8t Chain J (length=212) Species: 3649 (Carica papaya) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPEYVDWRQKGAVTPVKNQGSCGSCWAFSAVVTIEGIIKIRTGNLNEYSE
QELLDCDRRSYGCNGGYPWSALQLVAQYGIHYRNTYPYEGVQRYCRSREK
GPYAAKTDGVRQVQPYNEGALLYSIANQPVSVVLEAAGKDFQLYRGGIFV
GPCGNKVDHAVAAVGYGPNYILIKNSWGTGWGENGYIRIKRGTGNSYGVC
GLYTSSFYPVKN
Ligand information
Ligand IDYXX
InChIInChI=1S/C19H22N4O2.ClH.Ru/c24-18-10-11-19(25)23(18)15-7-1-6-14-22(16-8-2-4-12-20-16)17-9-3-5-13-21-17;;/h2-5,8-9,12-13H,1,6-7,10-11,14-15H2;1H;/q;;+1/p-1
InChIKeyLYRJXCXFYIQAEL-UHFFFAOYSA-M
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1N(C(=O)CC1)CCCCCN3c2n(cccc2)[Ru](Cl)n4c3cccc4
OpenEye OEToolkits 1.7.6C1CC(=O)N(C1=O)CCCCCN2C3=[N](C=CC=C3)[Ru]([N]4=CC=CC=C42)Cl
CACTVS 3.370Cl[Ru]|1|n2ccccc2N(CCCCCN3C(=O)CCC3=O)c4ccccn|14
FormulaC19 H22 Cl N4 O2 Ru
Namechloro(1-{5-[di(pyridin-2-yl-kappaN)amino]pentyl}pyrrolidine-2,5-dione)ruthenium
ChEMBL
DrugBank
ZINC
PDB chain6h8t Chain J Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6h8t Crystallographic evidence for unexpected selective tyrosine hydroxylations in an aerated achiral Ru-papain conjugate.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		C25 W26 Y61 G65 G66 Y67 D158
Binding residue
(residue number reindexed from 1)		C25 W26 Y61 G65 G66 Y67 D158
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H159 N175
Catalytic site (residue number reindexed from 1) Q19 C25 H159 N175
Enzyme Commision number 3.4.22.2: papain.
Gene Ontology
Molecular Function
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6h8t, PDBe:6h8t, PDBj:6h8t
PDBsum6h8t
PubMed30175357
UniProtP00784|PAPA1_CARPA Papain

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