Structure of PDB 2bhi Chain B Binding Site BS01

Receptor Information
>2bhi Chain B (length=60) Species: 8656 (Naja atra) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKCNKLVPLFYKTCPAGKNLCYKMFMVATPKVPVKRGCIDVCPKSSLLVK
YVCCNTDRCN
Ligand information
Ligand IDSFT
InChIInChI=1S/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h34,36,40-46,48,50-54H,3-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/b36-34+/t40-,41+,42+,43+,44-,45+,46-,48+/m0/s1
InChIKeyQTTLKKFUOJQIRB-JOLIRYOJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](\C=C\CCCCCCCCCCCCC)O)O
ACDLabs 10.04O=S(=O)(O)OC1C(O)C(OC(OCC(NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCCCC)C1O)CO
CACTVS 3.341CCCCCCCCCCCCCCCCCCCCCC[CH](O)C(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O)[CH](O)C=CCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)C(C=CCCCCCCCCCCCCC)O)O
FormulaC48 H93 N O12 S
NameSULFOGALACTOCERAMIDE;
SULFATIDE
ChEMBL
DrugBankDB04780
ZINCZINC000096006133
PDB chain2bhi Chain A Residue 1061 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bhi Glycosphingolipid-Facilitated Membrane Insertion and Internalization of Cobra Cardiotoxin: The Sulfatide/Cardiotoxin Complex Structure in a Membrane-Like Environment Suggests a Lipid-Dependent Cell-Penetrating Mechanism for Membrane Binding Polypeptides.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		P43 K44
Binding residue
(residue number reindexed from 1)		P43 K44
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0031640 killing of cells of another organism
GO:0035821 modulation of process of another organism
Cellular Component
GO:0005576 extracellular region
GO:0016020 membrane
GO:0044218 other organism cell membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2bhi, PDBe:2bhi, PDBj:2bhi
PDBsum2bhi
PubMed16263708
UniProtP60301|3SA3_NAJAT Cytotoxin 3

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