Structure of PDB 3a8b Chain A Binding Site BS02

Receptor Information
>3a8b 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 IDBR6
InChIInChI=1S/C14H12BrN3/c15-12-5-7-13(8-6-12)18-9-10-1-3-11(4-2-10)14(16)17/h1-9H,(H3,16,17)/b18-9+
InChIKeyJQXAHUQWUIRBGQ-GIJQJNRQSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02Brc2ccc(/N=C/c1ccc(C(=[N@H])N)cc1)cc2
OpenEye OEToolkits 1.7.0c1cc(ccc1C=Nc2ccc(cc2)Br)C(=N)N
OpenEye OEToolkits 1.7.0[H]/N=C(/c1ccc(cc1)/C=N/c2ccc(cc2)Br)\N
CACTVS 3.352NC(=N)c1ccc(cc1)C=Nc2ccc(Br)cc2
FormulaC14 H12 Br N3
Name(E)-4-((4-bromophenylimino)methyl)benzimidamide
ChEMBL
DrugBank
ZINCZINC000058638380
PDB chain3a8b Chain A Residue 13 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3a8b In-Crystal Chemical Ligation for Drug Discovery
Resolution1.75 Å
Binding residue
(original residue number in PDB)		H58 D189 S190 V209 W211 G212 G214
Binding residue
(residue number reindexed from 1)		H40 D171 S172 V191 W193 G194 G196
Annotation score1
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:3a8b, PDBe:3a8b, PDBj:3a8b
PDBsum3a8b
PubMed
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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