Structure of PDB 2e27 Chain H Binding Site BS01

Receptor Information

>2e27 Chain H (length=116) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QVQLLESGAELARPGASVKLSCKASGYTFTTYWMQWVRQRPGQGLEWIGA
IYPGNGDTRYSQKFKGKATLTADTSSSTASMQLSSLASEDSAVYYCARSD
YGGDYWGQGTSVTVSS

Ligand information

Ligand ID

AB0

InChI

InChI=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

InChIKey

BUTGPEQQPCQQSZ-RQHZCWAZSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	COCO[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 10.04	O=C(O)CC2OC1C(O)C3OCC=CCC3OC1CC2OCOC
CACTVS 3.341	COCO[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 1.5.0	COCOC1CC2C(C(C3C(O2)CC=CCO3)O)OC1CC(=O)O
CACTVS 3.341	COCO[CH]1C[CH]2O[CH]3CC=CCO[CH]3[CH](O)[CH]2O[CH]1CC(O)=O

Formula

C16 H24 O8

Name

3,7:6,10:9,14-TRIANHYDRO-2,5,11,12,13-PENTADEOXY-4-O-(METHOXYMETHYL)-L-ARABINO-L-ALLO-TETRADEC-12-ENONIC ACID;
CIGUATOXIN ABC RING FRAGMENT

PDB chain

2e27 Chain H Residue 6001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2e27 Critical contribution of aromatic rings to specific recognition of polyether rings. The case of ciguatoxin CTX3C-ABC and its specific antibody 1C49.
Resolution	1.7 Å
Binding residue (original residue number in PDB)	W33 Q35 A50 S99 D100 Y1001
Binding residue (residue number reindexed from 1)	W33 Q35 A50 S99 D100 Y101
Annotation score	1
Binding affinity	MOAD: Ka=2220000000M^-1 PDBbind-CN: -logKd/Ki=9.35,Kd=0.45nM

External links

PDB	RCSB:2e27, PDBe:2e27, PDBj:2e27
PDBsum	2e27
PubMed	18326040

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