Structure of PDB 2z92 Chain B Binding Site BS01

Receptor Information

>2z92 Chain B (length=210) Species: 10090 (Mus musculus)

ELVMTQTPAIMSASPGEKVTMTCSASSSVSSVHWYQQKSGTSPKRWIYDT
SKLPSGVPGRFSGSGSGTSYSLTISSMEAEDAATYYCQQWSSNPPTFGAG
TKLEVKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKID
GSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTS
TSPIVKSFNR

Ligand information

• Ligand ID: ENE
• InChI: InChI=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
• InChIKey: VDRIXSJOPKVWKM-HXGIDPQASA-N
• SMILES:
  CACTVS 3.341: OC[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 10.04: O3C1C(OC(CO)C(O)C=CC1)C=CC4OC2C(O)C5OCC=CCC5OC2CC34
  CACTVS 3.341: OC[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 1.5.0: C1C=CCOC2C1OC3CC4C(C=CC5C(O4)CC=CC(C(O5)CO)O)OC3C2O
  OpenEye OEToolkits 1.5.0: C1C=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
• Formula: C22 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
• DrugBank: DB07716
• PDB chain: 2z92 Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2z92 How Protein Recognizes Ladder-like Polycyclic Ethers: INTERACTIONS BETWEEN CIGUATOXIN (CTX3C) FRAGMENTS AND ITS SPECIFIC ANTIBODY 10C9
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): Y36 R46 W91 N94 P96
• Binding residue (residue number reindexed from 1): Y35 R45 W90 N93 P95
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=9.10,Kd=0.8nM

External links

• PDB: RCSB:2z92, PDBe:2z92, PDBj:2z92
• PDBsum: 2z92
• PubMed: 18463096