Structure of PDB 5rp9 Chain A Binding Site BS01

Receptor Information
>5rp9 Chain A (length=279) Species: 37998 (Parengyodontium album) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAQTNAPWGLARISSTSPGTSTYYYDESAGQGSCVYVIDTGIEASHPEFE
GRAQMVKTYYYSSRDGNGHGTHCAGTVGSRTYGVAKKTQLFGVKVLDDNG
SGQYSTIIAGMDFVASDKNNRNCPKGVVASLSLGGGYSSSVNSAAARLQS
SGVMVAVAAGNNNADARNYSPASEPSVCTVGASDRYDRRSSFSNYGSVLD
IFGPGTDILSTWIGGSTRSISGTSMATPHVAGLAAYLMTLGKTTAASACR
YIADTANKGDLSNIPFGTVNLLAYNNYQA
Ligand information
Ligand IDYEY
InChIInChI=1S/C12H11NO2/c1-2-10(13-5-1)9-3-4-11-12(8-9)15-7-6-14-11/h1-5,8,13H,6-7H2
InChIKeyDDNMUDQYOUUNRW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1c(ccc2c1OCCO2)c3cccn3
OpenEye OEToolkits 2.0.7c1cc([nH]c1)c2ccc3c(c2)OCCO3
CACTVS 3.385C1COc2cc(ccc2O1)c3[nH]ccc3
FormulaC12 H11 N O2
Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole
ChEMBL
DrugBank
ZINC
PDB chain5rp9 Chain A Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5rp9 FragMAXapp: crystallographic fragment-screening data-analysis and project-management system.
Resolution1.48 Å
Binding residue
(original residue number in PDB)		R189 Y195 P265
Binding residue
(residue number reindexed from 1)		R189 Y195 P265
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D39 H69 N161 S224
Catalytic site (residue number reindexed from 1) D39 H69 N161 S224
Enzyme Commision number 3.4.21.64: peptidase K.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0008236 serine-type peptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5rp9, PDBe:5rp9, PDBj:5rp9
PDBsum5rp9
PubMed34076593
UniProtP06873|PRTK_PARAQ Proteinase K (Gene Name=PROK)

[Back to BioLiP]