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Receptor Information

>3u4x Chain A (length=236) Species: 232302 (Bionia pedicellata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ADTIVAVELDTYPNTDIGDPNYQHIGINIKSIRSKATTRWNVQDGKVGTA
HISYNSVAKRLSAIVSYPGGSSATVSYDVDLNNILPEWVRVGLSASTGVY
KETNTILSWSFTSKLKTNSTADAQSLHFTFNQFSQSPKDLILQGDASTDS
DGNLQLTRVSNGSPQSNSVGRALYYAPVHVWDKSAVVASFDATFTFLIKS
PDSDPADGIAFFIANTDSSIPHGSGGRLLGLFPDAN

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

3u4x Chain A Residue 239 [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	3u4x Crystal structure of the lectin of Camptosema pedicellatum: implications of a conservative substitution at the hydrophobic subsite.
Resolution	2.16 Å
Binding residue (original residue number in PDB)	Y12 G98 V99 Y100 A206 D207 R227
Binding residue (residue number reindexed from 1)	Y12 G98 V99 Y100 A206 D207 R227
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

PDB	RCSB:3u4x, PDBe:3u4x, PDBj:3u4x
PDBsum	3u4x
PubMed	22554687
UniProt	J9PBR3\|LECA_BIOPE Lectin CPL

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Structure of PDB 3u4x Chain A Binding Site BS03