Structure of PDB 5mel Chain A Binding Site BS02

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 ID7LQ
InChIInChI=1S/C7H12O3/c8-4-5-2-1-3-6(9)7(5)10/h1,3,5-10H,2,4H2/t5-,6-,7-/m1/s1
InChIKeyJIULRVIFQNXLCR-FSDSQADBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@H]1CC=C[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.6C1C=C[C@H]([C@@H]([C@H]1CO)O)O
CACTVS 3.385OC[CH]1CC=C[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6C1C=CC(C(C1CO)O)O
FormulaC7 H12 O3
Name(1~{R},2~{R},6~{R})-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol
ChEMBL
DrugBank
ZINC
PDB chain5mel Chain A Residue 404 [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)		Y46 W126 H154 E156 Y195 Y252 Q333 E336
Binding residue
(residue number reindexed from 1)		Y14 W94 H122 E124 Y163 Y220 Q301 E304
Annotation score1
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
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Cellular Component
External links
PDB RCSB:5mel, PDBe:5mel, PDBj:5mel
PDBsum5mel
PubMed27992199
UniProtD6D1V7

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