Structure of PDB 5mnn Chain A Binding Site BS02

Receptor Information
>5mnn Chain A (length=223) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRL
GEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRV
ASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKS
AYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQK
NKPGVYTKVCNYVSWIKQTIASN
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 chain5mnn Chain A Residue 302 [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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PDB5mnn Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Resolution0.859 Å
Binding residue
(original residue number in PDB)		D189 S190 C191 S195 V213 W215 G216 G219
Binding residue
(residue number reindexed from 1)		D171 S172 C173 S177 V191 W193 G194 G196
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.84,Kd=143uM
BindingDB: Ki=360nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H40 D84 Q174 G175 D176 S177 G178
Enzyme Commision number 3.4.21.4: trypsin.
Gene Ontology
Molecular Function
GO:0004175 endopeptidase activity
GO:0004252 serine-type endopeptidase activity
GO:0005515 protein binding
GO:0008236 serine-type peptidase activity
GO:0046872 metal ion binding
GO:0097655 serpin family protein binding
Biological Process
GO:0006508 proteolysis
GO:0007586 digestion
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0097180 serine protease inhibitor complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5mnn, PDBe:5mnn, PDBj:5mnn
PDBsum5mnn
PubMed30177695
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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