Structure of PDB 3qh5 Chain A Binding Site BS08

Receptor Information
>3qh5 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 IDNX6
InChIInChI=1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyXYXYXSKSTZAEJW-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(O)=O
ACDLabs 12.01O=C(O)C(NC(=O)OCc1ccccc1)CC(=O)O
OpenEye OEToolkits 1.7.0c1ccc(cc1)COC(=O)NC(CC(=O)O)C(=O)O
CACTVS 3.370OC(=O)C[CH](NC(=O)OCc1ccccc1)C(O)=O
OpenEye OEToolkits 1.7.0c1ccc(cc1)COC(=O)N[C@@H](CC(=O)O)C(=O)O
FormulaC12 H13 N O6
NameN-[(benzyloxy)carbonyl]-L-aspartic acid
ChEMBLCHEMBL1222275
DrugBank
ZINCZINC000001700285
PDB chain3qh5 Chain A Residue 999 [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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PDB3qh5 Synthesis of Aspartame by Thermolysin: An X-ray Structural Study.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		N112 A113 V139 H142 E143 Y157 E166 I188 H231
Binding residue
(residue number reindexed from 1)		N112 A113 V139 H142 E143 Y157 E166 I188 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3qh5, PDBe:3qh5, PDBj:3qh5
PDBsum3qh5
PubMed24944748
UniProtP00800|THER_BACTH Thermolysin (Gene Name=npr)

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