Structure of PDB 6ghx Chain A Binding Site BS06

Receptor Information
>6ghx Chain A (length=316) Species: 1422 (Geobacillus stearothermophilus) [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 IDILE
InChIInChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
InChIKeyAGPKZVBTJJNPAG-WHFBIAKZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0CCC(C)C(C(=O)O)N
CACTVS 3.341CC[CH](C)[CH](N)C(O)=O
ACDLabs 10.04O=C(O)C(N)C(C)CC
CACTVS 3.341CC[C@H](C)[C@H](N)C(O)=O
FormulaC6 H13 N O2
NameISOLEUCINE
ChEMBLCHEMBL1233584
DrugBankDB00167
ZINCZINC000003581355
PDB chain6ghx Chain A Residue 408 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ghx Alzheimer's A beta1-40peptide degradation by thermolysin: evidence of inhibition by a C-terminal A beta product.
Resolution1.156 Å
Binding residue
(original residue number in PDB)		N112 L202 H231
Binding residue
(residue number reindexed from 1)		N112 L202 H231
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:6ghx, PDBe:6ghx, PDBj:6ghx
PDBsum6ghx
PubMed30403288
UniProtP43133|THER_GEOSE Thermolysin (Gene Name=nprS)

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