Structure of PDB 6a8o Chain B Binding Site BS02

Receptor Information
>6a8o Chain B (length=236) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGTNASLGEWPWQVSLQVKLVSQTHLCGGSIIGRQWVLTAAHCFDGIP
YPDVWRIYGGILSLSEITKETPSSRIKELIIHQEYKVSEGNYDIALIKLQ
TPLNYTEFQKPISLPSKADTNTIYTNCWVTGWGYTKEQGETQNILQKATI
PLVPNEECQKKYRDYVINKQMICAGYKEGGTDACKGDSGGPLVCKHSGRW
QLVGITSWGEGCARKDQPGVYTKVSEYMDWILEKTQ
Ligand information
Ligand IDMRZ
InChIInChI=1S/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8)
InChIKeyQUUYRYYUKNNNNS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=N)N1CCCCC1
OpenEye OEToolkits 1.9.2[H]/N=C(\N)/N1CCCCC1
OpenEye OEToolkits 1.9.2C1CCN(CC1)C(=N)N
ACDLabs 12.01[N@H]=C(N)N1CCCCC1
FormulaC6 H13 N3
Namepiperidine-1-carboximidamide
ChEMBLCHEMBL103102
DrugBank
ZINCZINC000000159755
PDB chain6a8o Chain P Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6a8o Crystal structure of plasma kallikrein reveals the unusual flexibility of the S1 pocket triggered by Glu217.
Resolution2.77 Å
Binding residue
(original residue number in PDB)		D189 A190 T213 W215 G216 G219
Binding residue
(residue number reindexed from 1)		D182 A183 T206 W208 G209 G211
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 K192 G193 D194 S195
Catalytic site (residue number reindexed from 1) H44 D93 K185 G186 D187 S188
Enzyme Commision number 3.4.21.34: plasma kallikrein.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:6a8o, PDBe:6a8o, PDBj:6a8o
PDBsum6a8o
PubMed30019481
UniProtP26262|KLKB1_MOUSE Plasma kallikrein (Gene Name=Klkb1)

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