Structure of PDB 6qbu Chain A Binding Site BS01

Receptor Information
>6qbu Chain A (length=240) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVGGTEAQRNSWPSQISLQYRSGSSWAHTCGGTLIRQNWVMTAAHCVDRE
LTFRVVVGEHNLNQNDGTEQYVGVQKIVVHPYWNTDDVAAGYDIALLRLA
QSVTLNSYVQLGVLPRAGTILANNSPCYITGWGLTRTNGQLAQTLQQAYL
PTVDYAICSSSSYWGSTVKNSMVCAGGDGVRSGCQGDSGGPLHCLVNGQY
AVHGVTSFVSRLGCNVTRKPTVFTRVSAYISWINNVIASN
Ligand information
Ligand IDHVZ
InChIInChI=1S/C14H17ClN4O3S/c1-14(2,23(21)22)13(20)16-7-12-9-19(18-17-12)8-10-3-5-11(15)6-4-10/h3-6,9,23H,7-8H2,1-2H3,(H,16,20)
InChIKeyWWIJWVXKLYGOJA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)Cl)S(=O)=O
CACTVS 3.385CC(C)(C(=O)NCc1cn(Cc2ccc(Cl)cc2)nn1)[SH](=O)=O
FormulaC14 H17 Cl N4 O3 S
Name~{N}-[[1-[(4-chlorophenyl)methyl]-1,2,3-triazol-4-yl]methyl]-2-hydrosulfonyl-2-methyl-propanamide
ChEMBL
DrugBank
ZINC
PDB chain6qbu 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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PDB6qbu 3-Oxo-beta-sultam as a Sulfonylating Chemotype for Inhibition of Serine Hydrolases and Activity-Based Protein Profiling.
Resolution1.38 Å
Binding residue
(original residue number in PDB)		Y35 T41 C42 H57 R61 C191 Q192 G193 S195
Binding residue
(residue number reindexed from 1)		Y20 T29 C30 H45 R49 C184 Q185 G186 S188
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H45 D93 Q185 G186 D187 S188 G189
Enzyme Commision number 3.4.21.36: pancreatic elastase.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0005515 protein binding
GO:0008236 serine-type peptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6qbu, PDBe:6qbu, PDBj:6qbu
PDBsum6qbu
PubMed32176480
UniProtP00772|CELA1_PIG Chymotrypsin-like elastase family member 1 (Gene Name=CELA1)

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