Structure of PDB 2x8s Chain B Binding Site BS01

Receptor Information

>2x8s Chain B (length=443) Species: 1423 (Bacillus subtilis)

KPIFKEVSVHDPSIIETNGTFYVFGSHLASAKSNDLMQWQQLTTSVSNDN
PLIPNVYEELKETFEWAQSDTLWAADVTQLADGKYYMYYNACRGDSPRSA
MGVAVADNIEGPYKNKGIFLKSGMEGTSSDGTPYDATKHPNVVAPHTFFD
KDGKLWMVYGSYSGGIFILEMNPKTGFPLPGQGYGKKLLGGNHSRIEGPY
VLYNPDTQYYYLYLSYGGLDATGGYNIRVARSKKPDGPYYDAEGNPMLDV
RGKGGTFFDDRSIEPYGVKLMGSYTFETENEKGTGYVSPGHNSAYYDEKT
GRSYLIFHTRFPGRGEEHEVRVHQLFMNKDGWPVAAPYRYAGETLKEVKQ
KDITGTYKLIQHGKDISADIKQTINIQLNKNHTISGEMTGTWRKTGKNTA
DITLAGKKYNGVFLRQWDSVREKNVMTFSVLNTSGEAVWGSKL

Ligand information

• Ligand ID: AHR
• InChI: InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5+/m0/s1
• InChIKey: HMFHBZSHGGEWLO-QMKXCQHVSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C([C@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(O1)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: OC[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O
  ACDLabs 10.04: OC1C(OC(O)C1O)CO
• Formula: C5 H10 O5
• Name: alpha-L-arabinofuranose;
  alpha-L-arabinose;
  L-arabinose;
  arabinose
• DrugBank: DB03142
• ZINC: ZINC000002569310
• PDB chain: 2x8s Chain D Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2x8s New Evidence for the Role of Calcium in the Glycosidase Reaction of Gh43 Arabinanases.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): S123 Y189 S190 H220
• Binding residue (residue number reindexed from 1): S96 Y162 S163 H193
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 3.2.1.99: arabinan endo-1,5-alpha-L-arabinosidase.

Gene Ontology

Molecular Function

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

Biological Process

• GO:0005975 carbohydrate metabolic process

External links

• PDB: RCSB:2x8s, PDBe:2x8s, PDBj:2x8s
• PDBsum: 2x8s
• PubMed: 20883454
• UniProt: P42293|EABN2_BACSU Extracellular endo-alpha-(1->5)-L-arabinanase 2 (Gene Name=abn2)