Structure of PDB 3rs6 Chain A Binding Site BS03

Receptor Information
>3rs6 Chain A (length=232) Species: 167618 (Dioclea virgata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADTIVAVELDSYPNTDIGDPSYPHIGIDIKSVRSKSTARWNMQTGKVGTA
HISYNSVAKRLSAVVSYTGSSSTTVSYDVDLNNVLPEWVRVGLSATTGLY
KETNTILSWSFTSKLKTANSLHFSFNQFSQNPKDLILQGDATTDSDGNLQ
LTRVSSDGSPQGSSVGRALFYAPVHIWEKSAVVASFDATFTFLIKSPDRD
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 chain3rs6 Chain A Residue 241 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rs6 Structure of Dioclea virgata lectin: Relations between carbohydrate binding site and nitric oxide production.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y12 N14 L99 Y100 A207 D208 R228
Binding residue
(residue number reindexed from 1)		Y12 N14 L99 Y100 A202 D203 R223
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005537 D-mannose binding
GO:0030246 carbohydrate binding
GO:0046872 metal ion binding
GO:0090729 toxin activity
Biological Process
GO:0008150 biological_process
GO:0035821 modulation of process of another organism
Cellular Component
GO:0005575 cellular_component
GO:0005773 vacuole
GO:0033095 aleurone grain

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3rs6, PDBe:3rs6, PDBj:3rs6
PDBsum3rs6
PubMed22198239
UniProtP58907|LECA_DIOVI Lectin alpha chain

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