Structure of PDB 5upi Chain A Binding Site BS02

Receptor Information
>5upi 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 IDBGC
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-VFUOTHLCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namebeta-D-glucopyranose;
beta-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL1614854
DrugBankDB02379
ZINCZINC000003833800
PDB chain5upi Chain B Residue 2 [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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PDB5upi The quaternary structure of beta-1,3-glucan contributes to its recognition and hydrolysis by a multimodular family 81 glycoside hydrolase
Resolution1.65 Å
Binding residue
(original residue number in PDB)		H458 N465 D466 D530 N540 W615
Binding residue
(residue number reindexed from 1)		H431 N438 D439 D503 N513 W588
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:5upi, PDBe:5upi, PDBj:5upi
PDBsum5upi
PubMed
UniProtQ9KG76|ENG1_HALH5 Glucan endo-1,3-beta-D-glucosidase (Gene Name=BH0236)

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