Structure of PDB 5ecu Chain A Binding Site BS01

Receptor Information

>5ecu Chain A (length=350) Species: 44001 (Caldicellulosiruptor saccharolyticus)

TAYEKDKYPHLIGNSLVKKPSVAGRLQIIKQNGRRILADQNGEPIQLRGM
STHGLQWFPQIINNNAFAALANDWGCNVIRLAMYIGEGGYATNPQVKDKV
IEGIKLAIQNDMYVIVDWHVLNPGDPNAEIYKGAKDFFKEIAQKFPNDFH
IIYELCNEPNPTDPGVTNDEAGWKKVKAYAEPIIKMLRQMGNENIIIIGS
PNWSQRPDFAIKDPIADDKVMYSVHFYTGTHKVDGYVFENMKMAIEAGVP
VFVTEWGTSEASGDGGPYLDEADKWLEYLNANNISWVNWSLTNKNETSGA
FVPYISGVSQATDLDLGSDQKWDISELSISGEYVRSRIKGIPYQPIERTL

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: 5ecu Chain A Residue 643

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ecu The structure of Caldicellulosiruptor saccharolyticus GH5
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): E188 Y257 E285
• Binding residue (residue number reindexed from 1): E158 Y227 E255
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): R110 N187 E188 H255 Y257 E285 W316
• Catalytic site (residue number reindexed from 1): R80 N157 E158 H225 Y227 E255 W286
• Enzyme Commision number: 3.2.1.4: cellulase.

Gene Ontology

Molecular Function

• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
• GO:0008810 cellulase activity

Biological Process

• GO:0000272 polysaccharide catabolic process
• GO:0005975 carbohydrate metabolic process
• GO:0030245 cellulose catabolic process

External links

• PDB: RCSB:5ecu, PDBe:5ecu, PDBj:5ecu
• PDBsum: 5ecu
• UniProt: A4XHB2