Structure of PDB 2e27 Chain L Binding Site BS01

Receptor Information
>2e27 Chain L (length=107) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IQMTQSPSSLSASLGGKVTITCKANQDIKKKIAWYQHKPGKGPRLLIYYT
STLKSGISSRFSGSGSGRDYSFSISNLEPEDAATYYCLQYDNFTWTFGGG
TKLEIKR
Ligand information
Ligand IDAB0
InChIInChI=1S/C16H24O8/c1-20-8-22-10-6-12-16(24-11(10)7-13(17)18)14(19)15-9(23-12)4-2-3-5-21-15/h2-3,9-12,14-16,19H,4-8H2,1H3,(H,17,18)/t9-,10-,11+,12+,14+,15-,16+/m0/s1
InChIKeyBUTGPEQQPCQQSZ-RQHZCWAZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COCO[C@H]1C[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)CC=CCO3)O)O[C@@H]1CC(=O)O
ACDLabs 10.04O=C(O)CC2OC1C(O)C3OCC=CCC3OC1CC2OCOC
CACTVS 3.341COCO[C@H]1C[C@H]2O[C@H]3CC=CCO[C@@H]3[C@@H](O)[C@@H]2O[C@@H]1CC(O)=O
OpenEye OEToolkits 1.5.0COCOC1CC2C(C(C3C(O2)CC=CCO3)O)OC1CC(=O)O
CACTVS 3.341COCO[CH]1C[CH]2O[CH]3CC=CCO[CH]3[CH](O)[CH]2O[CH]1CC(O)=O
FormulaC16 H24 O8
Name3,7:6,10:9,14-TRIANHYDRO-2,5,11,12,13-PENTADEOXY-4-O-(METHOXYMETHYL)-L-ARABINO-L-ALLO-TETRADEC-12-ENONIC ACID;
CIGUATOXIN ABC RING FRAGMENT
ChEMBL
DrugBank
ZINCZINC000058650504
PDB chain2e27 Chain H Residue 6001 [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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PDB2e27 Critical contribution of aromatic rings to specific recognition of polyether rings. The case of ciguatoxin CTX3C-ABC and its specific antibody 1C49.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y49 Y91 F94 T95 W96
Binding residue
(residue number reindexed from 1)		Y48 Y90 F93 T94 W95
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.35,Kd=0.45nM
External links