Structure of PDB 2bwa Chain B Binding Site BS02

Receptor Information

>2bwa Chain B (length=226) Species: 29549 (Rhodothermus marinus)

TVELCGRWDARDVAGGRYRVINNVWGAETAQCIEVGLETGNFTITRADHD
NGNNVAAYPAIYFGCHWGACTSNSGLPRRVQELSDVRTSWTLTPITTGRW
NAAYDIWFSPVTNSGNGYSGGAELMIWLNWNGGVMPGGSRVATVELAGAT
WEVWYADWDWNYIAYRRTTPTTSVSELDLKAFIDDAVARGYIRPEWYLHA
VETGFELWEGGAGLRSADFSVTVQKL

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: 2bwa Chain D Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2bwa Dimerisation and an increase in active site aromatic groups as adaptations to high temperatures: X-ray solution scattering and substrate-bound crystal structures of Rhodothermus marinus endoglucanase Cel12A.
• Resolution: 1.68 Å
• Binding residue (original residue number in PDB): N24 H67 W68
• Binding residue (residue number reindexed from 1): N23 H66 W67
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): E124 E207
• Catalytic site (residue number reindexed from 1): E123 E206
• 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

External links

• PDB: RCSB:2bwa, PDBe:2bwa, PDBj:2bwa
• PDBsum: 2bwa
• PubMed: 16343530
• UniProt: O33897