Structure of PDB 5nkw Chain A Binding Site BS02

Receptor Information

>5nkw Chain A (length=235)

HTLVWGVWVNGVDQGDGRNIYIRSPPNNNPVKNLTSPDMTCNVDNRVVPK
SVPVNAGDTLTFEWYHNTRDDDIIASSHHGPIAVYIAPAASNGQGNVWVK
LFEDAYNVTNSTWAVDRLITAHGQHSVVVPHVAPGDYLFRAEIIALHEAD
SLYSQNPIRGAQFYISCAQITINSSDDSTPLPAGVPFPGAYTDSTPGIQF
NIYTTPATSYVAPPPSVWSGALGGSIAQVGDASLE

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: 5nkw Chain B Residue 3

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5nkw Structural and electronic determinants of lytic polysaccharide monooxygenase reactivity on polysaccharide substrates.
• Resolution: 1.48 Å
• Binding residue (original residue number in PDB): H1 H66
• Binding residue (residue number reindexed from 1): H1 H66
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 3.2.1.4: cellulase.

Gene Ontology

Molecular Function

• GO:0004497 monooxygenase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0030245 cellulose catabolic process

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:5nkw, PDBe:5nkw, PDBj:5nkw
• PDBsum: 5nkw
• PubMed: 29057953
• UniProt: A0A0S2GKZ1|LP9A_PANSI AA9 family lytic polysaccharide monooxygenase A (Gene Name=LPMO9A)