Structure of PDB 2z92 Chain A Binding Site BS01

Receptor Information
>2z92 Chain A (length=206) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLLESGPDLVKPSQSLSLTCTVTGYSITSGYNWHWIRQFPGNKLEWMGYI
HYRGTTNYNTSLKSRISITRDSSKNQFFLQLNSVTTEDTATYYCACDDFY
SDYWGQGTIVTVSSAKTTPPSVYPLAPSMVTLGCLVKGYFPEPVTVTWNS
GSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKV
DKKIVP
Ligand information
Ligand IDENE
InChIInChI=1S/C22H30O8/c23-11-19-12(24)4-3-6-13-14(28-19)7-8-15-17(27-13)10-18-22(30-15)20(25)21-16(29-18)5-1-2-9-26-21/h1-4,7-8,12-25H,5-6,9-11H2/b4-3-/t12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+/m0/s1
InChIKeyVDRIXSJOPKVWKM-HXGIDPQASA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@H]1O[C@H]2C=C[C@H]3O[C@@H]4[C@@H](C[C@@H]3O[C@@H]2C\C=C/[C@@H]1O)O[C@H]5CC=CCO[C@@H]5[C@H]4O
ACDLabs 10.04O3C1C(OC(CO)C(O)C=CC1)C=CC4OC2C(O)C5OCC=CCC5OC2CC34
CACTVS 3.341OC[CH]1O[CH]2C=C[CH]3O[CH]4[CH](C[CH]3O[CH]2CC=C[CH]1O)O[CH]5CC=CCO[CH]5[CH]4O
OpenEye OEToolkits 1.5.0C1C=CCOC2C1OC3CC4C(C=CC5C(O4)CC=CC(C(O5)CO)O)OC3C2O
OpenEye OEToolkits 1.5.0C1C=CCO[C@H]2[C@H]1O[C@@H]3C[C@H]4[C@@H](C=C[C@H]5[C@H](O4)C\C=C/[C@@H]([C@H](O5)CO)O)O[C@H]3[C@@H]2O
FormulaC22 H30 O8
Name(4Z)-2,8:7,12:11,15:14,18:17,22-PENTAANHYDRO-4,5,6,9,10,13,19,20,21-NONADEOXY-D-ARABINO-D-ALLO-D-ALLO-DOCOSA-4,9,20-TRIENITOL
ChEMBL
DrugBankDB07716
ZINC
PDB chain2z92 Chain A Residue 1 [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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PDB2z92 How Protein Recognizes Ladder-like Polycyclic Ethers: INTERACTIONS BETWEEN CIGUATOXIN (CTX3C) FRAGMENTS AND ITS SPECIFIC ANTIBODY 10C9
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H35A I37 W47 N58 D95 W103
Binding residue
(residue number reindexed from 1)		H34 I36 W46 N57 D97 W104
Annotation score1
Binding affinityMOAD: Kd=0.8nM
PDBbind-CN: -logKd/Ki=9.10,Kd=0.8nM
External links