Structure of PDB 5upn Chain A Binding Site BS09

Receptor Information
>5upn Chain A (length=752) Species: 272558 (Halalkalibacterium halodurans C-125) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HAVSVGKGSYATEFPEIDFGGINDPGFRDQQGEPPATIYRSDRVTGPMQT
NSWWGSLAVDRFSMNQYPHPFSVRHRAEGLHVFYDAPHNMVVHENREAGT
WHIHGAIGTDFTIKHSGTANFEQAVVDDYNDWYVRGLLENGAHQMAITYG
VGSPYIFVEYEDGSAVLDFDIAPDVWEMNGHVIGFSTHDHKHYAAFAPPG
QNWSGIGSKTLTNNADYIAIAKLPEKDGNMLAKFEQYAYSVVRDAVADWT
YDEATGTVTTTFEVTTEAKVQGAPDGTIFALYPHQYRHLASSSENQLLQN
YQYEIIRGTMIGLEGKRFTTELTYPGVLPSLPDLGDYDRERLIGYLHDAT
SDYPTGSDTYELGKYIGKLATLAPIADQMGEYELAEQFRGELKDILEDWL
QATNASGQLKGKNLFYYNENWGTILGYHAAHSSATRINDHHFHYGYFVKA
AAEIARADQEWAKSENWGGMIDLLIRDFMADRDDDLFPYLRMFDPYSGNS
WADGLATFDAGNNQQSSSEAMHAWTNVILWAEATGNKALRDRAIYLYTTE
MSAINEYFFDVHQEIFPEEYGPEIVTINWGGKMDHATWWNSGKVEKYAIN
WLPFHGGSLYLGHHPDYVDRAYEELRRDIGSTDWNLWSNLVWMYRAFTNP
DDALQQMEASIDDYGLFDPGNEKIIERGSTKAQTYHWIHNLAELGRVDPT
VTANHPIYAVFNKNGNRTYIVYNFSDSPITVQFSDGHSIQVEPHSFNIGN
GD
Ligand information
Ligand IDGLC
InChIInChI=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
InChIKeyWQZGKKKJIJFFOK-DVKNGEFBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-glucopyranose;
alpha-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL423707
DrugBank
ZINCZINC000003861213
PDB chain5upn Chain A Residue 805 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5upn The quaternary structure of beta-1,3-glucan contributes to its recognition and hydrolysis by a multimodular family 81 glycoside hydrolase
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y387 H458 D466 F469 H470 Q542 E546
Binding residue
(residue number reindexed from 1)		Y360 H431 D439 F442 H443 Q515 E519
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.1.39: glucan endo-1,3-beta-D-glucosidase.
Gene Ontology
Molecular Function
GO:0052861 endo-1,3(4)-beta-glucanase activity

View graph for
Molecular Function
External links
PDB RCSB:5upn, PDBe:5upn, PDBj:5upn
PDBsum5upn
PubMed
UniProtQ9KG76|ENG1_HALH5 Glucan endo-1,3-beta-D-glucosidase (Gene Name=BH0236)

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