Structure of PDB 5f8t Chain A Binding Site BS02

Receptor Information
>5f8t Chain A (length=239) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGTNSSWGEWPWQVSLQVKLTAQRHLCGGSLIGHQWVLTAAHCFDGLP
LQDVWRIYSGILNLSDITKDTPFSQIKEIIIHQNYKVSEGNHDIALIKLQ
APLNYTEFQKPISLPSKGDTSTIYTNCWVTGWGFSKEKGEIQNILQKVNI
PLVTNEECQKRYQDYKITQRMVCAGYKEGGKDACKGDSGGPLVCKHNGMW
RLVGITSWGEGCARREQPGVYTKVAEYMDWILEKTQSSD
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 chain5f8t Chain P Residue 100 [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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PDB5f8t The crystal structure of human Plasma Kallikrein in complex with its peptide inhibitor pkalin-2
Resolution1.75 Å
Binding residue
(original residue number in PDB)		D189 A190 T213 W215 G219
Binding residue
(residue number reindexed from 1)		D182 A183 T206 W208 G211
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 K192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H44 D93 K185 G186 D187 S188 G189
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:5f8t, PDBe:5f8t, PDBj:5f8t
PDBsum5f8t
PubMed
UniProtP03952|KLKB1_HUMAN Plasma kallikrein (Gene Name=KLKB1)

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