Structure of PDB 4doe Chain A Binding Site BS05

Receptor Information

>4doe Chain A (length=454) Species: 31899 (Caldicellulosiruptor bescii)

ASGSFNYGEALQKAIMFYEFQMSGKLPNWVRNNWRGDSALKDGQDNGLDL
TGGWFDAGDHVKFNLPMSYTGTMLSWAVYEYKDAFVKSGQLEHILNQIEW
VNDYFVKCHPSKYVYYYQVGDGSKDHAWWGPAEVMQMERPSFKVTQSSPG
STVVAETAASLAAASIVLKDRNPTKAATYLQHAKELYEFAEVTKSDAGYT
AANGYYNSWSGFYDELSWAAVWLYLATNDSTYLTKAESYVQNWPKISGSN
TIDYKWAHCWDDVHNGAALLLAKITGKDIYKQIIESHLDYWTTGYNGERI
KYTPKGLAWLDQWGSLRYATTTAFLAFVYSDWVGCPSTKKEIYRKFGESQ
IDYALGSAGRSFVVGFGTNPPKRPHHRTAHSSWADSQSIPSYHRHTLYGA
LVGGPGSDDSYTDDISNYVNNEVACDYNAGFVGALAKMYQLYGGNPIPDF
KAIE

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: 4doe Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4doe Revealing nature's cellulase diversity: the digestion mechanism of Caldicellulosiruptor bescii CelA.
• Resolution: 1.561 Å
• Binding residue (original residue number in PDB): S231 G232 D235 E236 D282
• Binding residue (residue number reindexed from 1): S210 G211 D214 E215 D261
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): D77 D80 Y227 E443
• Catalytic site (residue number reindexed from 1): D56 D59 Y206 E422
• Enzyme Commision number: 3.2.1.4: cellulase.

Gene Ontology

Molecular Function

• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds

Biological Process

• GO:0005975 carbohydrate metabolic process

External links

• PDB: RCSB:4doe, PDBe:4doe, PDBj:4doe
• PDBsum: 4doe
• PubMed: 24357319
• UniProt: P96311