Structure of PDB 1zgs Chain B Binding Site BS03

Receptor Information
>1zgs Chain B (length=442) Species: 185447 (Parkia platycephala) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGMISVGPWGGSGGNYWSFKANHAITEIVIHVKDNIKSISFKDASGDISG
TFGGKDPRENEKGDEKKIKIHWPTEYLKSISGSYGDYNGVLVIRSLSFIT
NLTTYGPFGSTSGGESFSIPIADSVVVGFHGRAGYYLDALGIFVQPVPHG
TISFGPWGGPAGDDAFNFKVGSWIKDIIIYADAAINSIAFKDANGHCYGK
FGGQDPNDIGVEKKVEIDGNLEHLKSISGTYGNYKGFEVVTSLSFITNVT
KHGPFGIASGTSFSIPIEGSLVTGFHGKSGYYLDSIGIYVKPRDVEGSIS
IGPWGGSGGDPWSYTANEGINQIIIYAGSNIKSVAFKDTSGLDSATFGGV
NPKDTGEKNTVSINWPSEYLTSISGTYGQYKFKDVFTTITSLSFTTNLAT
YGPFGKASATSFSIPIHNNMVVGFHGRAGDYLDAIGIFVKPD
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 chain1zgs Chain B Residue 455 [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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PDB1zgs The first crystal structure of a mimosoideae lectin reveals a novel quaternary arrangement of a widespread domain.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G310 G311 D386 F388 G431 D432 Y433 D435
Binding residue
(residue number reindexed from 1)		G308 G309 D384 F386 G429 D430 Y431 D433
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005536 D-glucose binding
GO:0005537 D-mannose binding
GO:0030246 carbohydrate binding
Biological Process
GO:0007157 heterophilic cell-cell adhesion via plasma membrane cell adhesion molecules
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:1zgs, PDBe:1zgs, PDBj:1zgs
PDBsum1zgs
PubMed16185708
UniProtP83304|LEC_PARPC Mannose/glucose-specific lectin (Fragment)

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