Structure of PDB 3rxo Chain A Binding Site BS02

Receptor Information
>3rxo 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 IDSW2
InChIInChI=1S/C11H12N2/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13/h1-8H,9,12H2
InChIKeyXLBYUDUEHVKUKQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NCc1cccc(c1)n2cccc2
OpenEye OEToolkits 1.7.2c1ccn(c1)c2cccc(c2)CN
ACDLabs 12.01c1ccc(cc1CN)n2cccc2
FormulaC11 H12 N2
Name1-[3-(1H-pyrrol-1-yl)phenyl]methanamine
ChEMBL
DrugBank
ZINCZINC000000158963
PDB chain3rxo Chain A Residue 7 [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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PDB3rxo In-crystal affinity ranking of fragment hit compounds reveals a relationship with their inhibitory activities
Resolution1.6 Å
Binding residue
(original residue number in PDB)		D189 S190 C191 Q192 V209 W211 G214
Binding residue
(residue number reindexed from 1)		D171 S172 C173 Q174 V191 W193 G196
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.08,IC50=83.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) H58 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:3rxo, PDBe:3rxo, PDBj:3rxo
PDBsum3rxo
PubMed
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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