Structure of PDB 1h4w Chain A Binding Site BS02

Receptor Information
>1h4w 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]
IVGGYTCEENSLPYQVSLNSGSHFCGGSLISEQWVVSAAHCYKTRIQVRL
GEHNIKVLEGNEQFINAVKIIRHPKYNRDTLDNDIMLIKLSSPAVINARV
STISLPTAPPAAGTECLISGWGNTLSFGADYPDELKCLDAPVLTQAECKA
SYPGKITNSMFCVGFLEGGKDSCQRDSGGPVVCNGQLQGVVSWGHGCAWK
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 chain1h4w Chain A Residue 260 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1h4w Crystal structure reveals basis for the inhibitor resistance of human brain trypsin.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		E70 N72 V75 E77 E80
Binding residue
(residue number reindexed from 1)		E52 N54 V57 E59 E62
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 R193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H40 D84 Q174 R175 D176 S177 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:1h4w, PDBe:1h4w, PDBj:1h4w
PDBsum1h4w
PubMed11827488
UniProtP35030|TRY3_HUMAN Trypsin-3 (Gene Name=PRSS3)

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