Structure of PDB 1md2 Chain F Binding Site BS01

Receptor Information
>1md2 Chain F (length=103) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQV
EVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAIS
MAN
Ligand information
Ligand ID233
InChIInChI=1S/C14H26N2O8/c1-23-14(22)15-6-4-2-3-5-9(18)16-13-12(21)11(20)10(19)8(7-17)24-13/h8,10-13,17,19-21H,2-7H2,1H3,(H,15,22)(H,16,18)/t8-,10+,11+,12-,13-/m1/s1
InChIKeyYTYAKGJMNHDUDF-UUWLPUTASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COC(=O)NCCCCCC(=O)NC1C(C(C(C(O1)CO)O)O)O
OpenEye OEToolkits 1.5.0COC(=O)NCCCCCC(=O)N[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
ACDLabs 10.04O=C(NC1OC(C(O)C(O)C1O)CO)CCCCCNC(=O)OC
CACTVS 3.341COC(=O)NCCCCCC(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
CACTVS 3.341COC(=O)NCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
FormulaC14 H26 N2 O8
Name[5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLCARBAMOYL)-PENTYL]-CARBAMIC ACID METHYL ESTER;
BMSC-0013
ChEMBL
DrugBankDB02474
ZINCZINC000006482316
PDB chain1md2 Chain F Residue 1207 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1md2 Solution and crystallographic studies of branched multivalent ligands that inhibit the receptor-binding of cholera toxin.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		E51 S55 Q56 H57 W88 N90 K91
Binding residue
(residue number reindexed from 1)		E51 S55 Q56 H57 W88 N90 K91
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005534 galactose binding
GO:0046812 host cell surface binding
GO:0090729 toxin activity
Biological Process
GO:0035821 modulation of process of another organism
GO:0042531 positive regulation of tyrosine phosphorylation of STAT protein
Cellular Component
GO:0005576 extracellular region
GO:0016020 membrane
GO:0020002 host cell plasma membrane
GO:0042597 periplasmic space
GO:1902494 catalytic complex

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1md2, PDBe:1md2, PDBj:1md2
PDBsum1md2
PubMed12405825
UniProtP01556|CHTB_VIBCH Cholera enterotoxin subunit B (Gene Name=ctxB)

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