Structure of PDB 4qwp Chain A Binding Site BS02

Receptor Information

>4qwp Chain A (length=237) Species: 201382 (Pseudomonas sp. A-01)

GTVDLDAPVQKDTAMSLVSSFENSSTDWQAQYGYLEDIAAGRGYTGGLIG
FTSGTGDMLELVRAYSASSPGNPLEQYIPALEAVNGTDSHAGLGQGFEQA
WADAAETSEFRAAQDAERDRVYFDPAVAQGKADGLSALGQFAYYDTLVVH
GPGSQRDAFGGIRAEALSAALPPSQGGDETEYLEAFFDARNVIMREEPAH
ADTSRIDTAQRVFLQNGNFDLERPLTWSVYGDQYSLN

Ligand information

• Ligand ID: GCS
• InChI: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
• InChIKey: MSWZFWKMSRAUBD-QZABAPFNSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
  CACTVS 3.341: N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)N)O)O)O
  CACTVS 3.341: N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1N)CO
• Formula: C6 H13 N O5
• Name: 2-amino-2-deoxy-beta-D-glucopyranose;
  beta-D-glucosamine;
  2-amino-2-deoxy-beta-D-glucose;
  2-amino-2-deoxy-D-glucose;
  2-amino-2-deoxy-glucose;
  D-GLUCOSAMINE
• ChEMBL: CHEMBL234432
• ZINC: ZINC000003860468
• PDB chain: 4qwp Chain C Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4qwp Structural and biochemical insights into the degradation mechanism of chitosan by chitosanase OU01.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): T58 P155
• Binding residue (residue number reindexed from 1): T55 P152
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): E25 A43 T48
• Catalytic site (residue number reindexed from 1): E22 A40 T45
• Enzyme Commision number: 3.2.1.132: chitosanase.

Gene Ontology

Molecular Function

• GO:0016798 hydrolase activity, acting on glycosyl bonds
• GO:0016977 chitosanase activity

Biological Process

• GO:0005975 carbohydrate metabolic process

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:4qwp, PDBe:4qwp, PDBj:4qwp
• PDBsum: 4qwp
• PubMed: 26145578
• UniProt: Q8KZM5