Structure of PDB 5t7p Chain A Binding Site BS03

Receptor Information
>5t7p Chain A (length=229) Species: 3888 (Pisum sativum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TETTSFLITKFSPDQQNLIFQGDGYTTKEKLTLTKAVKNTVGRALYSSPI
HIWDRETGNVANFVTSFTFVINAPNSYNVADGFTFFIAPVDTKPQTGGGY
LGVFNSAEYDKTTQTVAVEFDTFYNAAWDPSNRDRHIGIDVNSIKSVNTK
SWKLQNGEEANVVIAFNAATNVLTVSLTYPVTSYTLSDVVSLKDVVPEWV
RIGFSATTGAEYAAHEVLSWSFHSELSGT
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 chain5t7p Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5t7p Crystal structure of Pisum arvense seed lectin (PAL) and characterization of its interaction with carbohydrates by molecular docking and dynamics.
Resolution2.16 Å
Binding residue
(original residue number in PDB)		A80 D81 G99 F123 N125 G216 A217 E218
Binding residue
(residue number reindexed from 1)		A80 D81 G99 F123 N125 G209 A210 E211
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

View graph for
Molecular Function
External links
PDB RCSB:5t7p, PDBe:5t7p, PDBj:5t7p
PDBsum5t7p
PubMed28754321
UniProtP02867|LEC_PEA Lectin (Gene Name=LECA)

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