Structure of PDB 3iti Chain A Binding Site BS01

Receptor Information
>3iti 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 IDBRV
InChIInChI=1S/C8H4Br3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)
InChIKeyKGKQFJKPOZCZLD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Brc1c(c(Br)c(C(=O)O)c(Br)c1N)C(=O)O
CACTVS 3.341Nc1c(Br)c(C(O)=O)c(Br)c(C(O)=O)c1Br
OpenEye OEToolkits 1.5.0c1(c(c(c(c(c1Br)N)Br)C(=O)O)Br)C(=O)O
FormulaC8 H4 Br3 N O4
Name5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid;
5-Amino-2,4,6-tribromoisophthalic acid
ChEMBL
DrugBankDB07491
ZINCZINC000044678079
PDB chain3iti 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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PDB3iti How to get the magic triangle and the MAD triangle into your protein crystal.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		S108 C109 A110 S111 S184 K186
Binding residue
(residue number reindexed from 1)		S108 C109 A110 S111 S184 K186
Annotation score1
Binding affinityMOAD: ic50=0.27uM
Enzymatic activity
Catalytic site (original residue number in PDB) H40 D84 Q174 G175 D176 S177 G178
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:3iti, PDBe:3iti, PDBj:3iti
PDBsum3iti
PubMed19851024
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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