Structure of PDB 1ava Chain B Binding Site BS01

Receptor Information

>1ava Chain B (length=403) Species: 4513 (Hordeum vulgare)

QVLFQGFNWESWKHNGGWYNFLMGKVDDIAAAGITHVWLPPASQSVAEQG
YMPGRLYDLDASKYGNKAQLKSLIGALHGKGVKAIADIVINHRTAEHKDG
RGIYCIFEGGTPDARLDWGPHMICRDDRPYADGTGNPDTGADFGAAPDID
HLNLRVQKELVEWLNWLKADIGFDGWRFDFAKGYSADVAKIYIDRSEPSF
AVAEIWTSLAYGGDGKPNLNQDQHRQELVNWVDKVGGKGPATTFDFTTKG
ILNVAVEGELWRLRGTDGKAPGMIGWWPAKAVTFVDNHDTGSTQHMWPFP
SDRVMQGYAYILTHPGTPCIFYDHFFDWGLKEEIDRLVSVRTRHGIHNES
KLQIIEADADLYLAEIDGKVIVKLGPRYDVGNLIPGGFKVAAHGNDYAVW
EKI

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 1ava Chain B Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1ava Barley alpha-amylase bound to its endogenous protein inhibitor BASI: crystal structure of the complex at 1.9 A resolution.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): N91 D138 A141 D148 G183
• Binding residue (residue number reindexed from 1): N91 D138 A141 D148 G183
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): D179 E204 D289
• Catalytic site (residue number reindexed from 1): D179 E204 D289
• Enzyme Commision number: 3.2.1.1: alpha-amylase.

Gene Ontology

Molecular Function

• GO:0004556 alpha-amylase activity
• GO:0005509 calcium ion binding
• GO:0016798 hydrolase activity, acting on glycosyl bonds
• GO:0043169 cation binding
• GO:0046872 metal ion binding

Biological Process

• GO:0005975 carbohydrate metabolic process
• GO:0005983 starch catabolic process

External links

• PDB: RCSB:1ava, PDBe:1ava, PDBj:1ava
• PDBsum: 1ava
• PubMed: 9634702
• UniProt: P04063|AMY2_HORVU Alpha-amylase type B isozyme (Gene Name=AMY1.2)