Structure of PDB 4bj0 Chain A Binding Site BS03

Receptor Information

>4bj0 Chain A (length=166) Species: 29549 (Rhodothermus marinus)

LVANINGGFESTPAGVVTDLAEGVEGWDLNVGSSVTNPPVFEVLETSDAP
EGNKVLAVTVNGVGNNPFNIQATALPVNVRPGVTYTYTIRARAEQDGAVV
SFTVGNQSFDEYGRLHHQQITTEWQPFTFEFTVSDQETVIRAPIHFGYAA
NVGNTIYIDGLAIVDL

Ligand information

• Ligand ID: BGC
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
• InChIKey: WQZGKKKJIJFFOK-VFUOTHLCSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.370: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
  CACTVS 3.370: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.7.6: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
  ACDLabs 12.01: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: beta-D-glucopyranose;
  beta-D-glucose;
  D-glucose;
  glucose
• ChEMBL: CHEMBL1614854
• DrugBank: DB02379
• ZINC: ZINC000003833800
• PDB chain: 4bj0 Chain B Residue 3

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4bj0 Carbohydrate Binding Module Recognition of Xyloglucan Defined by Polar Contacts with Branching Xyloses and Ch-Pi Interactions.
• Resolution: 1.0 Å
• Binding residue (original residue number in PDB): F69 F110 H146
• Binding residue (residue number reindexed from 1): F68 F109 H145
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 3.2.1.8: endo-1,4-beta-xylanase.

Gene Ontology

Molecular Function

• GO:0016798 hydrolase activity, acting on glycosyl bonds
• GO:0046872 metal ion binding

Biological Process

• GO:0045493 xylan catabolic process

External links

• PDB: RCSB:4bj0, PDBe:4bj0, PDBj:4bj0
• PDBsum: 4bj0
• PubMed: 25302425
• UniProt: Q6V8M0