Structure of PDB 6ru1 Chain B Binding Site BS01

Receptor Information

>6ru1 Chain B (length=386) Species: 90312 (Cerrena unicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EAEAEFGACGAIASTVPNYNNAKLPDPFTFANGTALRTKADWSCRRAEIS
ALIQNYEAGTLPPKPPVVTASFSKSGNTGTLAITAGLSNSQTIKFSPTIS
YPSGTPPANGWPLIIAYEGGSIPIPAGVATLTYSNSDMAQQNSASSRGQG
LFYQLYGSTHSASAMTAWVWGVSRIIDALEMTPTAQINTQRIGVTGCARD
GKGALMAGAFEERIALTIPQESGSGGDACWRLSKYEIDNGNQVQDAVEIV
GENVWFSTNFNNYVQKLPTVPEDHHLLAAMVAPRAMISFENTDYLWLSPM
SSFGCMTAAHTVWQGLGIADSHGFAQVGGHAHCAWPSSLTPQLNAFINRF
LLDQSATTNVFTTNNQFGKVQWNAANWITWTTPTLT

Ligand information

Ligand ID

XYP

InChI

InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1

InChIKey

SRBFZHDQGSBBOR-KKQCNMDGSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	C1C(C(C(C(O1)O)O)O)O
CACTVS 3.341	O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0	C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O
CACTVS 3.341	O[CH]1CO[CH](O)[CH](O)[CH]1O
ACDLabs 10.04	OC1C(O)COC(O)C1O

Formula

C5 H10 O5

Name

beta-D-xylopyranose;
beta-D-xylose;
D-xylose;
xylose

PDB chain

6ru1 Chain C Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6ru1 The structural basis of fungal glucuronoyl esterase activity on natural substrates.
Resolution	1.39 Å
Binding residue (original residue number in PDB)	E324 W368
Binding residue (residue number reindexed from 1)	E252 W296
Annotation score	1

Enzymatic activity

Enzyme Commision number

3.1.1.117: (4-O-methyl)-D-glucuronate--lignin esterase.

External links

PDB	RCSB:6ru1, PDBe:6ru1, PDBj:6ru1
PDBsum	6ru1
PubMed	32094331
UniProt	A0A0A7EQR3\|GCE_CERUI 4-O-methyl-glucuronoyl methylesterase

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