Structure of PDB 4dg4 Chain A Binding Site BS01

Receptor Information
>4dg4 Chain A (length=224) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGYTCEENSLPYQVSLNSGYHFCGGSLISEQWVVSAAHCYKTRIQVRL
GEHNIKVLEGNEQFINAAKIIRHPKYNRDTLDNDIMLIKLSSPAVINARV
STISLPTAPPAAGTECLISGWGNTLSFGADYPDELKCLDAPVLTQAECKA
SYPGKITNSMFCVGFLEGGKDSCQRDAGGPVVCNGQLQGVVSWGHGCAWK
NRPGVYTKVYNYVDWIKDTIAANS
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain4dg4 Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dg4 Presence versus absence of hydrogen bond donor Tyr-39 influences interactions of cationic trypsin and mesotrypsin with protein protease inhibitors.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		E70 H71 N72 E80
Binding residue
(residue number reindexed from 1)		E52 H53 N54 E62
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 R193 D194 A195 G196
Catalytic site (residue number reindexed from 1) H40 D84 Q174 R175 D176 A177 G178
Enzyme Commision number 3.4.21.4: trypsin.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:4dg4, PDBe:4dg4, PDBj:4dg4
PDBsum4dg4
PubMed22610453
UniProtP35030|TRY3_HUMAN Trypsin-3 (Gene Name=PRSS3)

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