Structure of PDB 2g5v Chain A Binding Site BS02

Receptor Information
>2g5v 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 ID22M
InChIInChI=1S/C16H15N3/c1-10-4-2-3-5-13(10)15-8-11-6-7-12(16(17)18)9-14(11)19-15/h2-9,19H,1H3,(H3,17,18)
InChIKeyZRYXDGAKQGRHFG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc2cc([nH]c2c1)c3ccccc3C)N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc2cc([nH]c2c1)c3ccccc3C)/N
CACTVS 3.341Cc1ccccc1c2[nH]c3cc(ccc3c2)C(N)=N
ACDLabs 10.04[N@H]=C(c1ccc2c(c1)nc(c2)c3ccccc3C)N
FormulaC16 H15 N3
Name2-(2-METHYLPHENYL)-1H-INDOLE-6-CARBOXIMIDAMIDE
ChEMBL
DrugBankDB06918
ZINCZINC000024802982
PDB chain2g5v 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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PDB2g5v Ligand Epitoping By Proton NMR Chemical Shift Differences
Resolution1.45 Å
Binding residue
(original residue number in PDB)		D177 S178 Q180 S183 W199 G200 G202 C203
Binding residue
(residue number reindexed from 1)		D171 S172 Q174 S177 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:2g5v, PDBe:2g5v, PDBj:2g5v
PDBsum2g5v
PubMed
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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