Structure of PDB 3fyu Chain A Binding Site BS01

Receptor Information

>3fyu Chain A (length=318) Species: 1408 (Bacillus pumilus)

MQLFDLSLEELKKYKPKKTARPDFSDFWKKSLEELRQVEAEPTLESYDYP
VKGVKVYRLTYQSFGHSKIEGFYAVPDQTGPHPALVRFHGYNASYDGGIH
DIVNWALHGYATFGMLVRGQGGSEDTSVTPGGHALGWMTKGILSKDTYYY
RGVYLDAVRALEVIQSFPEVDEHRIGVIGGSQGGALAIAAAALSDIPKVV
VADYPYLSNFERAVDVALEQPYLEINSYFRRNSDPKVEEKAFETLSYFDL
INLAGWVKQPTLMAIGLIDKITPPSTVFAAYNHLETDKDLKVYRYFGHEF
IPAFQTEKLSFLQKHLLL

Ligand information

• Ligand ID: XYP
• InChI: InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1
• InChIKey: SRBFZHDQGSBBOR-KKQCNMDGSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C1C(C(C(C(O1)O)O)O)O
  CACTVS 3.341: O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O
  OpenEye OEToolkits 1.5.0: C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O
  CACTVS 3.341: O[CH]1CO[CH](O)[CH](O)[CH]1O
  ACDLabs 10.04: OC1C(O)COC(O)C1O
• Formula: C5 H10 O5
• Name: beta-D-xylopyranose;
  beta-D-xylose;
  D-xylose;
  xylose
• ZINC: ZINC000001529215
• PDB chain: 3fyu Chain A Residue 1000

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3fyu Purification and characterization of an acetyl xylan esterase from Bacillus pumilus
• Resolution: 2.62 Å
• Binding residue (original residue number in PDB): Y47 D96
• Binding residue (residue number reindexed from 1): Y47 D96
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S181 Q182 D269 H298
• Catalytic site (residue number reindexed from 1): S181 Q182 D269 H298
• Enzyme Commision number: 3.1.1.6: acetylesterase.

Gene Ontology

Molecular Function

• GO:0008126 acetylesterase activity
• GO:0016787 hydrolase activity
• GO:0016788 hydrolase activity, acting on ester bonds
• GO:0052689 carboxylic ester hydrolase activity

Biological Process

• GO:0005976 polysaccharide metabolic process

External links

• PDB: RCSB:3fyu, PDBe:3fyu, PDBj:3fyu
• PDBsum: 3fyu
• UniProt: Q9K5F2