Structure of PDB 2jec Chain D Binding Site BS03

Receptor Information
>2jec Chain D (length=238) Species: 3837 (Macropsychanthus grandiflorus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MADTIVAVELDSYPNTDIGDPNYPHIGIDIKSIRSKSTARWNMQTGKVGT
VHISYNSVAKRLSAVVSYSGSSSTTVSYDVDLNNVLPEWVRVGLSATTGL
YKETNTILSWSFTSKLKTNSIADANSLHFSFNQFSQNPKDLILQGDAFTD
SDGNLQLTKVSSSGDPQGNSVGRALFYAPVHIWEKSAVVASFDATFTFLI
KSPDREPADGITFFIANTDTSIPSGSGGRLLGLFPDAN
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 chain2jec Chain D Residue 242 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jec Insights Into the Structural Basis of the Ph- Dependent Dimer-Tetramer Equilibrium Through Crystallographic Analysis of Recombinant Diocleinae Lectins.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y14 N16 G100 L101 Y102 A209 D210 G229 R230
Binding residue
(residue number reindexed from 1)		Y13 N15 G99 L100 Y101 A208 D209 G228 R229
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005537 D-mannose binding
GO:0030246 carbohydrate binding
GO:0042802 identical protein 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2jec, PDBe:2jec, PDBj:2jec
PDBsum2jec
PubMed17937659
UniProtP08902|LECA_DIOGR Lectin alpha chain

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