Structure of PDB 2o5z Chain H Binding Site BS01

Receptor Information

>2o5z Chain H (length=219) Species: 10090 (Mus musculus)

QVQLVQSGPELKKPGETVKISCKASGYMFTNYGMNWVKQAPGKALKWMGW
INPYTGESTFADDFKGRFAFFLETSATTAYLQINNLKNEDTATYFCARGT
TIVWAMDYWGQGTSVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKD
YFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTY
ICNVNHKPSNTKVDKKVEP

Ligand information

• Ligand ID: ANO
• InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1
• InChIKey: RAJWOBJTTGJROA-QJISAEMRSA-N
• SMILES:
  CACTVS 3.341: C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O
  ACDLabs 10.04: O=C3CC4CCC2C1C(C(=O)CC1)(CCC2C4(C)CC3)C
  OpenEye OEToolkits 1.5.0: C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
  OpenEye OEToolkits 1.5.0: CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C
  CACTVS 3.341: C[C]12CCC(=O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O
• Formula: C19 H28 O2
• Name: 5-BETA-ANDROSTANE-3,17-DIONE
• ChEMBL: CHEMBL1230988
• DrugBank: DB07375
• ZINC: ZINC000004096200
• PDB chain: 2o5z Chain H Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2o5z Closely related antibody receptors exploit fundamentally different strategies for steroid recognition.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): N35 W50 W100
• Binding residue (residue number reindexed from 1): N35 W50 W104
• Annotation score: 1
• Binding affinity: MOAD: Kd=110mM

External links

• PDB: RCSB:2o5z, PDBe:2o5z, PDBj:2o5z
• PDBsum: 2o5z
• PubMed: 18689687