Structure of PDB 4ary Chain D Binding Site BS01

Receptor Information
>4ary Chain D (length=577) Species: 29339 (Bacillus thuringiensis serovar kurstaki) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GYTPIDISLSLTQFLLSEFVPGAGFVLGLVDIIWGIFGPSQWDAFLVQIE
QLINQRIEEFARNQAISRLEGLSNLYQIYAESFREWEADPTNPALREEMR
IQFNDMNSALTTAIPLFAVQNYQVPLLSVYVQAANLHLSVLRDVSVFGQR
WGFDAATINSRYNDLTRLIGNYTDYAVRWYNTGLERVWGPDSRDWVRYNQ
FRRELTLTVLDIVALFPNYDSRRYPIRTVSQLTREIYTNPVLENFDGSFR
GSAQGIERSIRSPHLMDILNSITIYTDAHRGYYYWSGHQIMASPVGFSGP
EFTFPLYGTMGNAAPQQRIVAQLGQGVYRTLSSTLYRRPFNIGINNQQLS
VLDGTEFAYGTSSNLPSAVYRKSGTVDSLDEIPPQNNNVPPRQGFSHRLS
HVSMFRSGFSNSSVSIIRAPMFSWIHRSAEFNNIIASDSITQIPAVKGNF
LFNGSVISGPGFTGGDLVRLNSSGNNIQNRGYIEVPIHFPSTSTRYRVRV
RYASVTPIHLNVNWGNSSIFSNTVPATATSLDNLQSSDFGYFESANAFTS
SLGNIVGVRNFSGTAGVIIDRFEFIPV
Ligand information
Ligand IDNGA
InChIInChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1
InChIKeyOVRNDRQMDRJTHS-JAJWTYFOSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
CACTVS 3.352CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O
ACDLabs 10.04O=C(NC1C(O)C(O)C(OC1O)CO)C
OpenEye OEToolkits 1.7.0CC(=O)NC1C(C(C(OC1O)CO)O)O
OpenEye OEToolkits 1.7.0CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O
FormulaC8 H15 N O6
Name2-acetamido-2-deoxy-beta-D-galactopyranose;
N-acetyl-beta-D-galactosamine;
2-acetamido-2-deoxy-beta-D-galactose;
2-acetamido-2-deoxy-D-galactose;
2-acetamido-2-deoxy-galactose;
N-ACETYL-D-GALACTOSAMINE
ChEMBLCHEMBL39064
DrugBank
ZINCZINC000003861733
PDB chain4ary Chain D Residue 1609 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ary Crystallization of the Bacillus Thuringiensis Toxin Cry1Ac and its Complex with the Receptor Ligand N-Aceryl-D-Galactosamine
Resolution2.95 Å
Binding residue
(original residue number in PDB)		I508 Q509 R511 R590
Binding residue
(residue number reindexed from 1)		I477 Q478 R480 R559
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005102 signaling receptor binding
GO:0090729 toxin activity
Biological Process
GO:0001907 symbiont-mediated killing of host cell

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Molecular Function
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Biological Process
External links
PDB RCSB:4ary, PDBe:4ary, PDBj:4ary
PDBsum4ary
PubMed
UniProtP05068|CR1AC_BACTK Pesticidal crystal protein Cry1Ac (Gene Name=cry1Ac)

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