Structure of PDB 1aqn Chain A Binding Site BS01

Receptor Information
>1aqn Chain A (length=275) Species: 1390 (Bacillus amyloliquefaciens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQSVPYGVSQIKAPALHSQGYCGSNVKVAVIDSGIDSSHPDLKVAGGASF
VPSETNPFQDNNSHGTHVAGTVAALNNSIGVLGVAPCASLYAVKVLGADG
SGQYSWIINGIEWAIANNMDVINMSLGGPSGSAALKAAVDKAVASGVVVV
AAAGNEGTSGSSSTVGYPAKYPSVIAVGAVDSSNQRASFSSVGPELDVMA
PGVSICSTLPGNKYGAKSGTSMASPHVAGAAALILSKHPNWTNTQVRSSL
ENTTTKLGDSFYYGKGLINVQAAAQ
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain1aqn Chain A Residue 295 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1aqn Atomic Coordinates for Subtilisin Bpn' (or Novo)
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q2 D41 L75 N77 I79 V81
Binding residue
(residue number reindexed from 1)		Q2 D41 L75 N77 I79 V81
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D32 H64 N155 S221
Catalytic site (residue number reindexed from 1) D32 H64 N155 S221
Enzyme Commision number 3.4.21.62: subtilisin.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0008236 serine-type peptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1aqn, PDBe:1aqn, PDBj:1aqn
PDBsum1aqn
PubMed
UniProtP00782|SUBT_BACAM Subtilisin BPN' (Gene Name=apr)

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