Structure of PDB 6mi1 Chain A Binding Site BS01

Receptor Information
>6mi1 Chain A (length=606) Species: 112509 (Hordeum vulgare subsp. vulgare) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHAADYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLR
DNFIGSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDA
VHGQNNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAP
CIAVCRDPRWGACYASYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVA
GKNKVAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGV
STVMISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDWEGIDRITTPA
GSDYSYSVKASILAGLDMIMVPNKYQQFISILTGHVNGGVIPMSRIDDAV
TRILRVKFTMGLFENPYADPAMAEQLGKQEHRDLAREAARKSLVLLKNGK
TSTDAPLLPLPKKAPKILVAGSHADNLGYQCGGWTIEWQGDTGRTTVGTT
ILEAVKAAVDPSTVVVFAENPDAEFVKSGGFSYAIVAVGEHPYTETKGDN
LNLTIPEPGLSTVQAVCGGVRCATVLISGRPVVVQPLLAASDALVAAWLP
GSEGQGVTDALFGDFGFTGRLPRTWFKSVDQLPMNVGDAHYDPLFRLGYG
LTTNAT
Ligand information
Ligand IDU1Y
InChIInChI=1S/C7H14O5S/c1-11-7-6(10)5(9)4(8)3(2-13)12-7/h3-10,13H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1
InChIKeyXDEBRRDIMCXBPG-XUUWZHRGSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01SCC1OC(C(C(C1O)O)O)OC
OpenEye OEToolkits 2.0.7COC1C(C(C(C(O1)CS)O)O)O
CACTVS 3.385CO[CH]1O[CH](CS)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS)O)O)O
CACTVS 3.385CO[C@@H]1O[C@H](CS)[C@@H](O)[C@H](O)[C@H]1O
FormulaC7 H14 O5 S
Namemethyl 6-thio-beta-D-glucopyranoside
ChEMBL
DrugBank
ZINC
PDB chain6mi1 Chain B Residue 1 [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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PDB6mi1 Discovery of processive catalysis by an exo-hydrolase with a pocket-shaped active site.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G56 G57 W286 W434
Binding residue
(residue number reindexed from 1)		G60 G61 W290 W438
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D285 E491
Catalytic site (residue number reindexed from 1) D289 E495
Enzyme Commision number 3.2.1.21: beta-glucosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6mi1, PDBe:6mi1, PDBj:6mi1
PDBsum6mi1
PubMed31110237
UniProtQ9XEI3

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