Structure of PDB 2bhi Chain A Binding Site BS01

Receptor Information
>2bhi Chain A (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)		K12 P15 K18 Y22 K35 R36 G37 C38
Binding residue
(residue number reindexed from 1)		K12 P15 K18 Y22 K35 R36 G37 C38
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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