BioLiP

Receptor Information

>3sh3 Chain A (length=232) Species: 763456 (Macropsychanthus wilsonii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ADTIVAVELDSYPNTDIGDPNYPHIGIDIKSIRSKSTARWNMQTGKVGTV
HISYNSVAKRLSAVVSYSGSSSTTVSYDVDLNNVLPEWVRVGLSATTGLY
KETNTILSWSFTSKLKTENSLHFSFHKFSQNPKDLILQGDAFTDSDGNLE
LTKVSNSGDPQGNSVGRALFYAPVHIWEKSAVVASFDATFTFLIKSPDRE
PADGITFFIANTDTSIPSGSGGRLLGLFPDAN

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

3sh3 Chain A Residue 242 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	3sh3 Crystal structure of a pro-inflammatory lectin from the seeds of Dioclea wilsonii Standl.
Resolution	2.3 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 score	1

Enzyme Commision number

	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

PDB	RCSB:3sh3, PDBe:3sh3, PDBj:3sh3
PDBsum	3sh3
PubMed	21924319
UniProt	P86624\|LECA_MACWI Lectin alpha chain

[Back to BioLiP]

Structure of PDB 3sh3 Chain A Binding Site BS03