Structure of PDB 2whl Chain A Binding Site BS02

Receptor Information

>2whl Chain A (length=294) Species: 76935 (Salipaludibacillus agaradhaerens)

GFSVDGNTLYDANGQPFVMRGINHGHAWYKDTASTAIPAIAEQGANTIRI
VLSDGGQWEKDDIDTIREVIELAEQNKMVAVVEVHDATGRDSRSDLNRAV
DYWIEMKDALIGKEDTVIINIANEWYGSWDGSAWADGYIDVIPKLRDAGL
THTLMVDAAGWGQYPQSIHDYGQDVFNADPLKNTMFSIHMYEYAGGDANT
VRSNIDRVIDQDLALVIGEFGHRHTDVDEDTILSYSEETGTGWLAWSWKG
NSTSWDYLDLSEDWAGQHLTDWGNRIVHGADGLQETSKPSTVFT

Ligand information

• Ligand ID: BMA
• 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-RWOPYEJCSA-N
• SMILES:
  CACTVS 3.341: OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: beta-D-mannopyranose;
  beta-D-mannose;
  D-mannose;
  mannose
• ZINC: ZINC000003830679
• PDB chain: 2whl Chain B Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2whl Understanding How Diverse -Mannanases Recognise Heterogeneous Substrates.
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): W31 W61
• Binding residue (residue number reindexed from 1): W28 W58
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): R52 N126 E127 H192 Y194 E222 W251
• Catalytic site (residue number reindexed from 1): R49 N123 E124 H189 Y191 E219 W246
• Enzyme Commision number: 3.2.1.78: mannan endo-1,4-beta-mannosidase.

Gene Ontology

Molecular Function

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

Biological Process

• GO:0000272 polysaccharide catabolic process

External links

• PDB: RCSB:2whl, PDBe:2whl, PDBj:2whl
• PDBsum: 2whl
• PubMed: 19441796
• UniProt: Q5YEX6