Structure of PDB 2g5n Chain A Binding Site BS02

Receptor Information
>2g5n 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 ID23M
InChIInChI=1S/C16H15N3/c1-10-3-2-4-11(7-10)15-9-13-8-12(16(17)18)5-6-14(13)19-15/h2-9,19H,1H3,(H3,17,18)
InChIKeyKJUSXMYSVXZFDJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc2c(c1)cc([nH]2)c3cccc(c3)C)N
ACDLabs 10.04[N@H]=C(c1cc2c(cc1)nc(c2)c3cccc(c3)C)N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc2c(c1)cc([nH]2)c3cccc(c3)C)/N
CACTVS 3.341Cc1cccc(c1)c2[nH]c3ccc(cc3c2)C(N)=N
FormulaC16 H15 N3
Name2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE
ChEMBL
DrugBankDB06923
ZINCZINC000024802816
PDB chain2g5n Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2g5n Ligand Epitoping By Proton NMR Chemical Shift Differences
Resolution1.51 Å
Binding residue
(original residue number in PDB)		D177 S178 C179 Q180 W199 G200 G202 C203
Binding residue
(residue number reindexed from 1)		D171 S172 C173 Q174 W193 G194 G196 C197
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H46 D90 Q180 G181 D182 S183 G184
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:2g5n, PDBe:2g5n, PDBj:2g5n
PDBsum2g5n
PubMed
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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