Structure of PDB 4u30 Chain B Binding Site BS01

Receptor Information
>4u30 Chain B (length=224) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGYTCEENSLPYQVSLNSGSHFCGGSLISEQWVVSAAHCYKTRIQVRL
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 chain4u30 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4u30 Sequence and Conformational Specificity in Substrate Recognition: SEVERAL HUMAN KUNITZ PROTEASE INHIBITOR DOMAINS ARE SPECIFIC SUBSTRATES OF MESOTRYPSIN.
Resolution2.5 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 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:4u30, PDBe:4u30, PDBj:4u30
PDBsum4u30
PubMed25301953
UniProtP35030|TRY3_HUMAN Trypsin-3 (Gene Name=PRSS3)

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