Structure of PDB 1jnh Chain B Binding Site BS01

Receptor Information
>1jnh Chain B (length=214) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVQLQQSGAELARPGASVKLSCRTSGYSFTTYWMQWVRQRPGQGLEWIAA
IYPGDDDARYTQKFKGKATLTADRSSSIVYLQLNSLTSEDSAVYSCSRGR
SLYYTMDYWGQGTSVTVTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPE
PVTVSWNTGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVA
HPASSTKVDKKIVP
Ligand information
Ligand IDECO
InChIInChI=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
InChIKeyAWARIMYXKAIIGO-FIIMHDCBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H]3c4ccc(cc4C(=NOCC(=O)O)C[C@H]3[C@@H]1CC[C@@H]2O)O
ACDLabs 10.04O=C(O)CO\N=C4\c1cc(O)ccc1C3CCC2(C(CCC2O)C3C4)C
OpenEye OEToolkits 1.5.0CC12CCC3c4ccc(cc4C(=NOCC(=O)O)CC3C1CCC2O)O
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CC(=N\OCC(O)=O)/c4cc(O)ccc34)[C@@H]1CC[C@@H]2O
CACTVS 3.341C[C]12CC[CH]3[CH](CC(=NOCC(O)=O)c4cc(O)ccc34)[CH]1CC[CH]2O
FormulaC20 H25 N O5
NameESTRADIOL-6 CARBOXYL-METHYL-OXIME
ChEMBL
DrugBank
ZINC
PDB chain1jnh Chain B Residue 351 [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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PDB1jnh Highly specific anti-estradiol antibodies: structural characterisation and binding diversity.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		W33 Q35 A50 R59 S101 L102 T105
Binding residue
(residue number reindexed from 1)		W33 Q35 A50 R59 S101 L102 T105
Annotation score1
External links