Structure of PDB 2tpi Chain Z Binding Site BS02

Receptor Information
>2tpi Chain Z (length=220) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGED
NINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASI
SLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYP
GQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKP
GVYTKVCNYVSWIKQTIASN
Ligand information
Ligand IDVAL
InChIInChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
InChIKeyKZSNJWFQEVHDMF-BYPYZUCNSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)O)N
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)O)N
CACTVS 3.341CC(C)[C@H](N)C(O)=O
CACTVS 3.341CC(C)[CH](N)C(O)=O
FormulaC5 H11 N O2
NameVALINE
ChEMBLCHEMBL43068
DrugBankDB00161
ZINCZINC000000895099
PDB chain2tpi Chain Z Residue 1017 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2tpi Structure of the Complex Formed by Bovine Trypsin and Bovine Pancreatic Trypsin Inhibitor. II. Crystallographic Refinement at 1.9 Angstroms Resolution
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G19 T144 K188 D189
Binding residue
(residue number reindexed from 1)		G1 T121 K167 D168
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=4.31,Kd=49uM
Enzymatic activity
Catalytic site (original residue number in PDB) G193 S195 G196
Catalytic site (residue number reindexed from 1) G172 S174 G175
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:2tpi, PDBe:2tpi, PDBj:2tpi
PDBsum2tpi
PubMed
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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