Structure of PDB 1c12 Chain B Binding Site BS01

Receptor Information

>1c12 Chain B (length=220) Species: 10090 (Mus musculus)

QVQLQESGPGLVKPSQSLSLTCTVTGYSITSDYAWNWIRQFPGNKLEWMG
YISYSGSTSYSPSLKSRISLTRDTSKNQFFLQLNSVTTEDTATYYCVTSL
TWLLRRKRSYWGQGTTVTVSSASTKGPSVYPLAPGSKAAASMVTLGCLVK
GYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSPRPSETV
TCNVAHPASSTKVDKKIVPE

Ligand information

• Ligand ID: TRZ
• InChI: InChI=1S/C20H28O3/c1-11(2)19-13(4)20(5,6)16-9-12(3)14(10-15(16)19)17(21)7-8-18(22)23/h9-11,13,19H,7-8H2,1-6H3,(H,22,23)/t13-,19-/m0/s1
• InChIKey: YUTXECPABXNXPU-DJJJIMSYSA-N
• SMILES:
  CACTVS 3.341: CC(C)[CH]1[CH](C)C(C)(C)c2cc(C)c(cc12)C(=O)CCC(O)=O
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C(=O)CCC(=O)O)[C@H]([C@@H](C2(C)C)C)C(C)C
  CACTVS 3.341: CC(C)[C@H]1[C@H](C)C(C)(C)c2cc(C)c(cc12)C(=O)CCC(O)=O
  ACDLabs 10.04: O=C(O)CCC(=O)c1cc2c(cc1C)C(C(C2C(C)C)C)(C)C
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C(=O)CCC(=O)O)C(C(C2(C)C)C)C(C)C
• Formula: C20 H28 O3
• Name: TRAZEOLIDE
• DrugBank: DB08647
• ZINC: ZINC000006522174
• PDB chain: 1c12 Chain A Residue 215

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1c12 Insight into odorant perception: the crystal structure and binding characteristics of antibody fragments directed against the musk odorant traseolide.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): N35H V393 L96H
• Binding residue (residue number reindexed from 1): N36 V97 L100
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=8.72,Kd=1.9nM

External links

• PDB: RCSB:1c12, PDBe:1c12, PDBj:1c12
• PDBsum: 1c12
• PubMed: 10525411
• UniProt: P01869|IGH1M_MOUSE Ig gamma-1 chain C region, membrane-bound form (Gene Name=Ighg1)