Structure of PDB 1jnh Chain D Binding Site BS02

Receptor Information

>1jnh Chain D (length=214) Species: 10090 (Mus musculus)

EVQLQQSGAELARPGASVKLSCRTSGYSFTTYWMQWVRQRPGQGLEWIAA
IYPGDDDARYTQKFKGKATLTADRSSSIVYLQLNSLTSEDSAVYSCSRGR
SLYYTMDYWGQGTSVTVTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPE
PVTVSWNTGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVA
HPASSTKVDKKIVP

Ligand information

• Ligand ID: ECO
• InChI: InChI=1S/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)/b21-17+/t13-,14-,16+,18+,20+/m1/s1
• InChIKey: AWARIMYXKAIIGO-FIIMHDCBSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C[C@]12CC[C@@H]3c4ccc(cc4C(=NOCC(=O)O)C[C@H]3[C@@H]1CC[C@@H]2O)O
  ACDLabs 10.04: O=C(O)CO\N=C4\c1cc(O)ccc1C3CCC2(C(CCC2O)C3C4)C
  OpenEye OEToolkits 1.5.0: CC12CCC3c4ccc(cc4C(=NOCC(=O)O)CC3C1CCC2O)O
  CACTVS 3.341: C[C@]12CC[C@H]3[C@@H](CC(=N\OCC(O)=O)/c4cc(O)ccc34)[C@@H]1CC[C@@H]2O
  CACTVS 3.341: C[C]12CC[CH]3[CH](CC(=NOCC(O)=O)c4cc(O)ccc34)[CH]1CC[CH]2O
• Formula: C20 H25 N O5
• Name: ESTRADIOL-6 CARBOXYL-METHYL-OXIME
• PDB chain: 1jnh Chain H Residue 354

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1jnh Highly specific anti-estradiol antibodies: structural characterisation and binding diversity.
• Resolution: 2.85 Å
• Binding residue (original residue number in PDB): D55 D56
• Binding residue (residue number reindexed from 1): D55 D56
• Annotation score: 1

External links

• PDB: RCSB:1jnh, PDBe:1jnh, PDBj:1jnh
• PDBsum: 1jnh
• PubMed: 11812141