Structure of PDB 2pyh Chain B Binding Site BS02

Receptor Information

>2pyh Chain B (length=377) Species: 354 (Azotobacter vinelandii)

MDYNVKDFGALGDGVSDDRASIQAAIDAAYAAGGGTVYLPAGEYRVSAAG
EPGDGCLMLKDGVYLAGAGMGETVIKLIDGSDQKITGMVRSAYGEETSNF
GMRDLTLDGNRDNTSGKVDGWFNGYIPGGDGADRDVTIERVEVREMSGYG
FDPHEQTINLTIRDSVAHDNGLDGFVADYLVDSVFENNVAYANDRHGFNV
VTSTHDFVMTNNVAYGNGSSGLVVQRGLEDLALPSNILIDGGAYYDNARE
GVLLKMTSDITLQNADIHGNGSSGVRVYGAQDVQILDNQIHDNAQAAAVP
EVLLQSFDDTAGASGTYYTTLNTRIEGNTISGSANSTYGIQERNDGTDYS
SLIDNDIAGVQQPIQLYGPHSTVSGEP

Ligand information

• Ligand ID: MAV
• InChI: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4-,6-/m0/s1
• InChIKey: AEMOLEFTQBMNLQ-BYHBOUFCSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: [C@@H]1([C@@H]([C@H](O[C@@H]([C@H]1O)O)C(=O)O)O)O
  OpenEye OEToolkits 1.7.0: C1(C(C(OC(C1O)O)C(=O)O)O)O
  CACTVS 3.370: O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O
  CACTVS 3.370: O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O
  ACDLabs 12.01: O=C(O)C1OC(O)C(O)C(O)C1O
• Formula: C6 H10 O7
• Name: alpha-D-mannopyranuronic acid;
  alpha-D-mannuronic acid;
  D-mannuronic acid;
  mannuronic acid
• DrugBank: DB01982
• PDB chain: 2pyh Chain C Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2pyh Structural and Mutational Characterization of the Catalytic A-module of the Mannuronan C-5-epimerase AlgE4 from Azotobacter vinelandii.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): R195 H196 Q225 L228
• Binding residue (residue number reindexed from 1): R195 H196 Q225 L228
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 5.1.3.37: mannuronan 5-epimerase.

External links

• PDB: RCSB:2pyh, PDBe:2pyh, PDBj:2pyh
• PDBsum: 2pyh
• PubMed: 18574239
• UniProt: Q44493|ALGE4_AZOVI Mannuronan C5-epimerase AlgE4 (Gene Name=algE4)