Structure of PDB 4ab9 Chain A Binding Site BS02

Receptor Information
>4ab9 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 IDVXQ
InChIInChI=1S/C9H11NO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5H,3-4,6,10H2
InChIKeyWQXWNTPLZFVZNX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NCc1ccc2OCCc2c1
OpenEye OEToolkits 1.7.6c1cc2c(cc1CN)CCO2
ACDLabs 12.01O2c1ccc(cc1CC2)CN
FormulaC9 H11 N O
Name1-(2,3-dihydro-1-benzofuran-5-yl)methanamine
ChEMBL
DrugBank
ZINCZINC000000158517
PDB chain4ab9 Chain A Residue 1251 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ab9 The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		D189 S190 Q192 S195 W215 G219
Binding residue
(residue number reindexed from 1)		D171 S172 Q174 S177 W193 G196
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.33,Kd=466uM
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:4ab9, PDBe:4ab9, PDBj:4ab9
PDBsum4ab9
PubMed22187139
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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