Structure of PDB 5mel Chain A Binding Site BS01

Receptor Information
>5mel Chain A (length=347) Species: 657309 (Bacteroides xylanisolvens XB1A) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGTELDYDTFCFYYDWYGSEAIDGQYRHWAHAIAPDPNGGSGQNPGTIPG
TQESIASNFYPQLGRYSSSDPNILTKHMDMFVMARTGVLALTWWNEQDET
EAKRIGLILDAADKKKIKVCFHLEPYPSRNVQNLRENIVKLITRYGNHPA
FYRKDGKPLFFIYDSYLIEPSEWEKLLSPGGSITIRNTAYDALMIGLWTS
SPTVQRPFILNAHFDGFYTYFAATGFTYGSTPTNWVSMQKWAKENGKIFI
PSVGPGYIDTRIRPWNGSVIRTRTDGQYYDAMYRKAIEAGVSAISITSFN
QWHEGSQIEPAVPYTSSEFTYLDYENREPDYYLTRTAYWVGKFRESK
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 chain5mel Chain A Residue 403 [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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PDB5mel Contribution of Shape and Charge to the Inhibition of a Family GH99 endo-alpha-1,2-Mannanase.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		H63 W126 I294 R295 E336
Binding residue
(residue number reindexed from 1)		H31 W94 I262 R263 E304
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004559 alpha-mannosidase activity
GO:0016787 hydrolase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5mel, PDBe:5mel, PDBj:5mel
PDBsum5mel
PubMed27992199
UniProtD6D1V7

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