Structure of PDB 5wr2 Chain A Binding Site BS01

Receptor Information
>5wr2 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 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 chain5wr2 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5wr2 Protein-ligand complex structure from serial femtosecond crystallography using soaked thermolysin microcrystals and comparison with structures from synchrotron radiation
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N112 A113 V139 H142 E143 H146 Y157 E166 I188 H231
Binding residue
(residue number reindexed from 1)		N112 A113 V139 H142 E143 H146 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

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Molecular Function
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Biological Process
External links
PDB RCSB:5wr2, PDBe:5wr2, PDBj:5wr2
PDBsum5wr2
PubMed28777085
UniProtP43133|THER_GEOSE Thermolysin (Gene Name=nprS)

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