Structure of PDB 4gx7 Chain A Binding Site BS01

Receptor Information
>4gx7 Chain A (length=132) Species: 592313 (Vibrio cholerae 12129(1)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSSPILGYTQGKMNQQRVGQDNRLYVRAGAAIDALGSASDLLVGGNGGSL
SSVDLSGVKSITATSGDFQYGGQQLVALTFTYQDGRQQTVGSKAYVTNAH
EDRFDLPDAAKITQLKIWADDWLVKGVQFDLN
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 chain4gx7 Chain A Residue 801 [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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PDB4gx7 Vibrio cholerae Cytolysin Recognizes the Heptasaccharide Core of Complex N-Glycans with Nanomolar Affinity.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		G613 A614 A615 D617 G632
Binding residue
(residue number reindexed from 1)		G29 A30 A31 D33 G48
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4gx7, PDBe:4gx7, PDBj:4gx7
PDBsum4gx7
PubMed23274141
UniProtP09545|HLYA_VIBCH Hemolysin (Gene Name=hlyA)

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