Structure of PDB 5tae Chain A Binding Site BS06

Receptor Information
>5tae Chain A (length=316) Species: 1427 (Bacillus thermoproteolyticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTL
PGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAI
RSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTD
YTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGD
SLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTH
YGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTS
QEVASVKQAFDAVGVK
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 chain5tae Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tae Conformational Sampling Differences across the Arrhenius Plot Biphasic Break Point at Ambient Temperature in the Enzyme Thermolysin
Resolution2.302 Å
Binding residue
(original residue number in PDB)		E143 R203
Binding residue
(residue number reindexed from 1)		E143 R203
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H142 E143 H146 Y157 E166 D226 H231
Catalytic site (residue number reindexed from 1) H142 E143 H146 Y157 E166 D226 H231
Enzyme Commision number 3.4.24.27: thermolysin.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:5tae, PDBe:5tae, PDBj:5tae
PDBsum5tae
PubMed
UniProtP00800|THER_BACTH Thermolysin (Gene Name=npr)

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