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BioLiP

Structure of PDB 1kwu Chain C Binding Site BS01

Receptor Information
>1kwu Chain C (length=149) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIEVKLANMEAEINTLKSKLELTNKLHAFSMGKKSGKKFFVTNHERMPFS
KVKALCSELRGTVAIPRNAEENKAIQEVAKTSAFLGITDEVTEGQFMYVT
GGRLTYSNWKKDEPNDHGSGEDCVTIVDNGLWNDISCQASHTAVCEFPA
Ligand information
Ligand IDMMA
InChIInChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1
InChIKeyHOVAGTYPODGVJG-VEIUFWFVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(O)C(OC1OC)CO
OpenEye OEToolkits 1.5.0CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
CACTVS 3.341CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0COC1C(C(C(C(O1)CO)O)O)O
FormulaC7 H14 O6
Namemethyl alpha-D-mannopyranoside;
O1-METHYL-MANNOSE;
methyl alpha-D-mannoside;
methyl D-mannoside;
methyl mannoside
ChEMBLCHEMBL195368
DrugBankDB01979
ZINCZINC000004261920
PDB chain1kwu Chain C Residue 701 [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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PDB1kwu Orientation of bound ligands in mannose-binding proteins. Implications for multivalent ligand recognition.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		E185 N187 H189 E193 N205
Binding residue
(residue number reindexed from 1)		E113 N115 H117 E121 N133
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:1kwu, PDBe:1kwu, PDBj:1kwu
PDBsum1kwu
PubMed11850428
UniProtP19999|MBL1_RAT Mannose-binding protein A (Gene Name=Mbl1)

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