Structure of PDB 6ru2 Chain B Binding Site BS01

Receptor Information

>6ru2 Chain B (length=379) Species: 90312 (Cerrena unicolor)

CGAIASTVPNYNNAKLPDPFTFANGTALRTKADWSCRRAEISALIQNYEA
GTLPPKPPVVTASFSKSGNTGTLAITAGLSNSQTIKFSPTISYPSGTPPA
NGWPLIIAYEGGSIPIPAGVATLTYSNSDMAQQNSASSRGQGLFYQLYGS
THSASAMTAWVWGVSRIIDALEMTPTAQINTQRIGVTGCSRDGKGALMAG
AFEERIALTIPQESGSGGDACWRLSKYEIDNGNQVQDAVEIVGENVWFST
NFNNYVQKLPTVPEDHHLLAAMVAPRAMISFENTDYLWLSPMSSFGCMTA
AHTVWQGLGIADSHGFAQVGGHAHCAWPSSLTPQLNAFINRFLLDQSATT
NVFTTNNQFGKVQWNAANWITWTTPTLTG

Ligand information

• Ligand ID: MAN
• 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-PQMKYFCFSA-N
• SMILES:
  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
  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([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: alpha-D-mannopyranose;
  alpha-D-mannose;
  D-mannose;
  mannose
• ChEMBL: CHEMBL365590
• ZINC: ZINC000003860903
• PDB chain: 6ru2 Chain B Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6ru2 The structural basis of fungal glucuronoyl esterase activity on natural substrates.
• Resolution: 1.96 Å
• Binding residue (original residue number in PDB): T87 N127 Y128 Y335
• Binding residue (residue number reindexed from 1): T7 N47 Y48 Y255
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.1.117: (4-O-methyl)-D-glucuronate--lignin esterase.

External links

• PDB: RCSB:6ru2, PDBe:6ru2, PDBj:6ru2
• PDBsum: 6ru2
• PubMed: 32094331
• UniProt: A0A0A7EQR3|GCE_CERUI 4-O-methyl-glucuronoyl methylesterase