Structure of PDB 8ux7 Chain B Binding Site BS03

Receptor Information
>8ux7 Chain B (length=232) Species: 232298 (Macropsychanthus megacarpus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADTIVAVELDSYPNTDIGDPNYPHIGIDIKSIRSKSTARWNMQTGKVGTV
HISYNSVAKRLSAVVSYSGSSSTTVSYDVDLNNVLPEWVRVGLSATTGLY
KETNTILSWSFTSKLKTENSLHFSFHKFSQNPKDLILQGDAFTDSDGNLQ
LTKVSSSGDPQGSSVGRALFYAPVHIWEKSAVVASFDATFTFLIKSPDRE
PADGITFFIANTDTSIPSGSGGRLLGLFPDAN
Ligand information
Ligand IDXMM
InChIInChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11-,12+,13+,14+/m1/s1
InChIKeyOPIFSICVWOWJMJ-HAAGFXOZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[CH]1O[CH](Oc2c[nH]c3ccc(Br)c(Cl)c23)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0c1cc(c(c2c1[nH]cc2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)Br
ACDLabs 10.04Brc3ccc2c(c(OC1OC(C(O)C(O)C1O)CO)cn2)c3Cl
OpenEye OEToolkits 1.5.0c1cc(c(c2c1[nH]cc2OC3C(C(C(C(O3)CO)O)O)O)Cl)Br
FormulaC14 H15 Br Cl N O6
Name5-bromo-4-chloro-1H-indol-3-yl alpha-D-mannopyranoside;
(2R,3S,4S,5S,6R)-2-(5-BROMO-4-CHLORO-1H-INDOL-3-YLOXY)-TETRAHYDRO-6-(HYDROXYMETHYL)-2H-PYRAN-3,4,5-TRIOL;
(5-BROMO-4-CHLORO-3-INDOLYL)-Alpha-D-MANNOSE;
5-bromo-4-chloro-1H-indol-3-yl alpha-D-mannoside;
5-bromo-4-chloro-1H-indol-3-yl D-mannoside;
5-bromo-4-chloro-1H-indol-3-yl mannoside
ChEMBL
DrugBankDB04806
ZINCZINC000012153280
PDB chain8ux7 Chain B Residue 303 [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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PDB8ux7 Dioclea megacarpa lectin (DmegA) complexed with X-Man
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y12 N14 G98 L99 Y100 A207 D208 R228
Binding residue
(residue number reindexed from 1)		Y12 N14 G98 L99 Y100 A202 D203 R223
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0005536 D-glucose binding
GO:0005537 D-mannose binding
GO:0030145 manganese ion binding
GO:0030246 carbohydrate binding
GO:0046872 metal ion binding
Cellular Component
GO:0005773 vacuole
GO:0033095 aleurone grain

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8ux7, PDBe:8ux7, PDBj:8ux7
PDBsum8ux7
PubMed
UniProtB3EWJ2|LECA_MACSE Lectin alpha chain

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