Structure of PDB 4ooz Chain A Binding Site BS04

Receptor Information

>4ooz Chain A (length=368) Species: 187623 (Cryptopygus antarcticus)

SEFLKASGSNFYYGGQKVFLSGVNFAWRSYGSDFGNGQYASNGPALKDWI
NKVKASGGNTARVWVHVEGQVSPAFDSHGFVTSTDSKKTLINDLSDLLDY
ANGQNVFLILVLFNGALQNNSNVQNLFWDESKLNSYINNALTPMVNALKS
KPSLAAWEVLNEPEGTLQPGSDQNSCYDTSTLAAQGAGWGGKKFPMKQIL
KTINWISSAIHNADSKALVTVGSWSELTQTDSFGYRNHYKDSCLTGAGGK
SNGIINFYQMHTYSHSGKWNQNAPFKVNRWAYNVNDKPLLIGEFASVCSQ
NEGIQNLYKYAYNNGYNGALTWQFNSGGDCSDTYSNQMYGMQALKGQNDQ
SGGKGGMVSVNINHHHHH

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: 4ooz Chain D Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ooz Structure-based investigation into the functional roles of the extended loop and substrate-recognition sites in an endo-beta-1,4-d-mannanase from the Antarctic springtail, Cryptopygus antarcticus.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): N144 D148 K151
• Binding residue (residue number reindexed from 1): N125 D129 K132
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 3.2.1.78: mannan endo-1,4-beta-mannosidase.

External links

• PDB: RCSB:4ooz, PDBe:4ooz, PDBj:4ooz
• PDBsum: 4ooz
• PubMed: 25082572
• UniProt: B4XC07|MANA_CRYAT Mannan endo-1,4-beta-mannosidase