Structure of PDB 4avn Chain A Binding Site BS06

Receptor Information

>4avn Chain A (length=420) Species: 269800 (Thermobifida fusca YX)

EKVDNPFEGAKLYVNPVWSAKAAAEPGGSAVANESTAVWLDRIGAIEGND
SPTTGSMGLRDHLEEAVRQSGGDPLTIQVVIYNLPGRACAALAANGELGP
DELDRYKSEYIDPIADIMWDFADYENLRIVAIIEIDSLPNLVTNVGGNGG
TELCAYMKQNGGYVNGVGYALRKLGEIPNVYNYIDAAHHGWIGWDSNFGP
SVDIFYEAANASGSTVDYVHGFISNTANYSATVEPYLDVNGTVNGQLIRQ
SKWVDWNQYVDELSFVQDLRQALIAKGFRSDIGMLIDTSRNGWGGPNRPT
GPSSSTDLNTYVDESRIDRRIHPGNWCNQAGAGLGERPTVNPAPGVDAYV
WVKPPGESDGASEEIPNDEGKGFDRMCDPTYQGNARNGNNPSGALPNAPI
SGHWFSAQFRELLANAYPPL

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: 4avn Chain A Residue 607

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4avn Loop Motions Important to Product Expulsion in the Thermobifida Fusca Glycoside Hydrolase Family 6 Cellobiohydrolase from Structural and Computational Studies.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): D142 H358 D419
• Binding residue (residue number reindexed from 1): D4 H220 D281
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): Y220 R225 A226 A232 D274 D497
• Catalytic site (residue number reindexed from 1): Y82 R87 A88 A94 D136 D359
• Enzyme Commision number: 3.2.1.-

Gene Ontology

Molecular Function

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

Biological Process

• GO:0030245 cellulose catabolic process

External links

• PDB: RCSB:4avn, PDBe:4avn, PDBj:4avn
• PDBsum: 4avn
• PubMed: 24085303
• UniProt: Q47SA9