Structure of PDB 6rv8 Chain B Binding Site BS02

Receptor Information
>6rv8 Chain B (length=381) Species: 90312 (Cerrena unicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ACGAIASTVPNYNNAKLPDPFTFANGTALRTKADWSCRRAEISALIQNYE
AGTLPPKPPVVTASFSKSGNTGTLAITAGLSNSQTIKFSPTISYPSGTPP
ANGWPLIIAYEGGSIPIPAGVATLTYSNSDMAQQNSASSRGQGLFYQLYG
STHSASAMTAWVWGVSRIIDALEMTPTAQINTQRIGVTGCSRDGKGALMA
GAFEERIALTIPQESGSGGDACWRLSKYEIDNGNQVQDAVEIVGENVWFS
TNFNNYVQKLPTVPEDHHLLAAMVAPRAMISFENTDYLWLSPMSSFGCMT
AAHTVWQGLGIADSHGFAQVGGHAHCAWPSSLTPQLNAFINRFLLDQSAT
TNVFTTNNQFGKVQWNAANWITWTTPTLTGL
Ligand information
Ligand IDGCV
InChIInChI=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
InChIKeyWGLLPAPKWFDHHV-NRGGUMNKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COC1C(C(C(OC1C(=O)O)O)O)O
OpenEye OEToolkits 1.5.0CO[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(=O)O)O)O)O
CACTVS 3.341CO[CH]1[CH](O)[CH](O)[CH](O)O[CH]1C(O)=O
CACTVS 3.341CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1C(O)=O
ACDLabs 10.04O=C(O)C1OC(O)C(O)C(O)C1OC
FormulaC7 H12 O7
Name4-O-methyl-alpha-D-glucopyranuronic acid;
4-O-METHYL-ALPHA-D-GLUCURONIC ACID;
4-O-methyl-D-glucuronic acid;
4-O-methyl-glucuronic acid
ChEMBLCHEMBL187785
DrugBankDB04303
ZINC
PDB chain6rv8 Chain C Residue 4 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6rv8 The structural basis of fungal glucuronoyl esterase activity on natural substrates.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		S270 R271 K274 Q316 E324
Binding residue
(residue number reindexed from 1)		S191 R192 K195 Q237 E245
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.117: (4-O-methyl)-D-glucuronate--lignin esterase.
Gene Ontology
Molecular Function
GO:0030248 cellulose binding
GO:0052689 carboxylic ester hydrolase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0046274 lignin catabolic process
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6rv8, PDBe:6rv8, PDBj:6rv8
PDBsum6rv8
PubMed32094331
UniProtA0A0A7EQR3|GCE_CERUI 4-O-methyl-glucuronoyl methylesterase

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