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Receptor Information

>5tg3 Chain B (length=230) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ADTIVAVELDSYPNTDIGDPNYPHIGIDIKSVRSKSTARWNMQTGKVGTV
HISYNSVSKRLSAVVSYSGSSSTTVSYDVDLNNVLPEWVRVGLSATTGLY
KQTNTILSWSFTSKLKNSLHFSFHKFSQNPKDLILQGDASTDSDGNLQLT
KVSSSGDPQGNSVGRALFYAPVHIWEKSAVVASFDATFTFLIKSPDREPA
DGITFFIANTDTTIPSGSGGRLLGLFPDAN

Ligand ID

XMM

InChI

InChI=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

InChIKey

OPIFSICVWOWJMJ-HAAGFXOZSA-N

SMILES

Software	SMILES
CACTVS 3.341	OC[CH]1O[CH](Oc2c[nH]c3ccc(Br)c(Cl)c23)[CH](O)[CH](O)[CH]1O
CACTVS 3.341	OC[C@H]1O[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0	c1cc(c(c2c1[nH]cc2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)Br
ACDLabs 10.04	Brc3ccc2c(c(OC1OC(C(O)C(O)C1O)CO)cn2)c3Cl
OpenEye OEToolkits 1.5.0	c1cc(c(c2c1[nH]cc2OC3C(C(C(C(O3)CO)O)O)O)Cl)Br

Formula

C14 H15 Br Cl N O6

Name

5-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

PDB chain

5tg3 Chain B Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5tg3 Structural studies of a vasorelaxant lectin from Dioclea reflexa Hook seeds: Crystal structure, molecular docking and dynamics.
Resolution	1.765 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 A200 D201 R221
Annotation score	1

Enzyme Commision number

	Molecular Function
GO:0005509	calcium ion binding
GO:0005537	D-mannose binding
GO:0030145	manganese ion binding
GO:0030246	carbohydrate binding
GO:0046872	metal ion binding

PDB	RCSB:5tg3, PDBe:5tg3, PDBj:5tg3
PDBsum	5tg3
PubMed	28130130
UniProt	C0HK81\|LECA_MACCS Lectin

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Structure of PDB 5tg3 Chain B Binding Site BS03