Structure of PDB 6rv7 Chain B Binding Site BS01

Receptor Information

>6rv7 Chain B (length=379) Species: 90312 (Cerrena unicolor)

ACGAIASTVPNYNNAKLPDPFTFANGTALRTKADWSCRRAEISALIQNYE
AGTLPPKPPVVTASFSKSGNTGTLAITAGLSNSQTIKFSPTISYPSGTPP
ANGWPLIIAYEGGSIPIPAGVATLTYSNSDMAQQNSASSRGQGLFYQLYG
STHSASAMTAWVWGVSRIIDALEMTPTAQINTQRIGVTGCARDGKGALMA
GAFEERIALTIPQESGSGGDACWRLSKYEIDNGNQVQDAVEIVGENVWFS
TNFNNYVQKLPTVPEDHHLLAAMVAPRAMISFENTDYLWLSPMSSFGCMT
AAHTVWQGLGIADSHGFAQVGGHAHCAWPSSLTPQLNAFINRFLLDQSAT
TNVFTTNNQFGKVQWNAANWITWTTPTLT

Ligand information

• Ligand ID: GCV
• InChI: InChI=1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/t2-,3-,4+,5+,7+/m1/s1
• InChIKey: WGLLPAPKWFDHHV-NRGGUMNKSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: COC1C(C(C(OC1C(=O)O)O)O)O
  OpenEye OEToolkits 1.5.0: CO[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(=O)O)O)O)O
  CACTVS 3.341: CO[CH]1[CH](O)[CH](O)[CH](O)O[CH]1C(O)=O
  CACTVS 3.341: CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1C(O)=O
  ACDLabs 10.04: O=C(O)C1OC(O)C(O)C(O)C1OC
• Formula: C7 H12 O7
• Name: 4-O-methyl-alpha-D-glucopyranuronic acid;
  4-O-METHYL-ALPHA-D-GLUCURONIC ACID;
  4-O-methyl-D-glucuronic acid;
  4-O-methyl-glucuronic acid
• ChEMBL: CHEMBL187785
• DrugBank: DB04303
• PDB chain: 6rv7 Chain C Residue 4

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6rv7 The structural basis of fungal glucuronoyl esterase activity on natural substrates.
• Resolution: 1.73 Å
• Binding residue (original residue number in PDB): A270 R271 K274 Q316 E324 H404
• Binding residue (residue number reindexed from 1): A191 R192 K195 Q237 E245 H325
• Annotation score: 1

Enzymatic activity

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

External links

• PDB: RCSB:6rv7, PDBe:6rv7, PDBj:6rv7
• PDBsum: 6rv7
• PubMed: 32094331
• UniProt: A0A0A7EQR3|GCE_CERUI 4-O-methyl-glucuronoyl methylesterase