Structure of PDB 3qgo Chain A Binding Site BS06

Receptor Information
>3qgo 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 ID0A9
InChIInChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1
InChIKeyVSDUZFOSJDMAFZ-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.370COC(=O)[CH](N)Cc1ccccc1
CACTVS 3.370COC(=O)[C@@H](N)Cc1ccccc1
OpenEye OEToolkits 1.7.0COC(=O)[C@H](Cc1ccccc1)N
OpenEye OEToolkits 1.7.0COC(=O)C(Cc1ccccc1)N
ACDLabs 12.01O=C(OC)C(N)Cc1ccccc1
FormulaC10 H13 N O2
Namemethyl L-phenylalaninate
ChEMBLCHEMBL51969
DrugBankDB06838
ZINCZINC000019419113
PDB chain3qgo Chain A Residue 406 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qgo Synthesis of Aspartame by Thermolysin: An X-ray Structural Study.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		N112 A113 V139 H142 E143 I188 L202 R203 H231
Binding residue
(residue number reindexed from 1)		N112 A113 V139 H142 E143 I188 L202 R203 H231
Annotation score1
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:3qgo, PDBe:3qgo, PDBj:3qgo
PDBsum3qgo
PubMed24944748
UniProtP00800|THER_BACTH Thermolysin (Gene Name=npr)

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