Structure of PDB 5rol Chain A Binding Site BS01

Receptor Information
>5rol 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 ID47S
InChIInChI=1S/C9H13N3O/c1-12(2)8-5-3-4-7(6-8)9(13)11-10/h3-6H,10H2,1-2H3,(H,11,13)
InChIKeyUBSSYVLPIDYZJC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1cc(N(C)C)ccc1)NN
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CN(C)c1cccc(c1)C(=O)NN
FormulaC9 H13 N3 O
Name3-(dimethylamino)benzohydrazide
ChEMBL
DrugBank
ZINCZINC000002561227
PDB chain5rol Chain A Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5rol FragMAXapp: crystallographic fragment-screening data-analysis and project-management system.
Resolution1.22 Å
Binding residue
(original residue number in PDB)		L133 G134 G135 A158 G160 N161 S170 S224
Binding residue
(residue number reindexed from 1)		L133 G134 G135 A158 G160 N161 S170 S224
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5rol, PDBe:5rol, PDBj:5rol
PDBsum5rol
PubMed34076593
UniProtP06873|PRTK_PARAQ Proteinase K (Gene Name=PROK)

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