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Structure of PDB 4gpn Chain B Binding Site BS01

Receptor Information
>4gpn Chain B (length=476) Species: 210007 (Streptococcus mutans UA159) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKLPENFLWGGAVAAHQLEGGWQEGGKGISVADVMTAGRHGVAREITAGV
LEGKYYPNHEAIDFYHHYKEDVKLFAEMGFKCFRTSIAWTRIFPKGDEAE
PNEAGLQFYDDLFDECLKYGIEPVVTLSHFELPYHLVTEYGGFTNRKVID
FFVHFAEVCFRRYKDKVKYWMTFNEINNQANYQEDFAPFTNSGIVYKEGD
DREAIMYQAAHYELVASARAVKIGHAINPNLNIGCMVAMCPIYPATCNPK
DILMAQKAMQKRYYFADVHVHGFYPEHIFKYWERKAIKVDFTERDKKDLF
EGTVDYIGFSYYMSFVIDAHRENNPYYDYLETEDLVKNPYVKASDWDWQI
DPQGLRYALNWFTDMYHLPLFIVQNGFGAIDQVEADGMVHDDYRIDYLGA
HIKEMIKAVDEDGVELMGYTPWGCIDLVSAGTGEMRKRYGFIYVDKDDEG
KGTLKRSPKLSFNWYKEVIASNGDDI
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 chain4gpn Chain D 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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PDB4gpn GH1-family 6-P-beta-glucosidases from human microbiome lactic acid bacteria.
Resolution2.291 Å
Binding residue
(original residue number in PDB)		E176 W349
Binding residue
(residue number reindexed from 1)		E175 W348
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R85 H130 E176 N179 S311 Y313 Q375
Catalytic site (residue number reindexed from 1) R84 H129 E175 N178 S310 Y312 Q374
Enzyme Commision number 3.2.1.86: 6-phospho-beta-glucosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008422 beta-glucosidase activity
GO:0008706 6-phospho-beta-glucosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0016052 carbohydrate catabolic process
Cellular Component
GO:0005829 cytosol

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External links

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