Structure of PDB 2bfv Chain H Binding Site BS01

Receptor Information

>2bfv Chain H (length=119) Species: 10090 (Mus musculus)

QVQLQESGGGLVNLGGSMTLSCVASGFTFNTYYMSWVRQTPEKTLELVAA
INSDGEPIYYPDTLKGRVTISRDNAKKTLYLQMSSLNFEDTALYYCARLN
YAVYGMDYWGQGTTVTVSS

Ligand information

• Ligand ID: STG
• InChI: InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1
• InChIKey: UZKIAJMSMKLBQE-JRSYHJKYSA-N
• SMILES:
  CACTVS 3.341: C[C]12CC[CH]3[CH](CCc4cc(O[CH]5O[CH]([CH](O)[CH](O)[CH]5O)C(O)=O)ccc34)[CH]1C[CH](O)[CH]2O
  ACDLabs 10.04: O=C(O)C5OC(Oc1ccc2c(c1)CCC3C4CC(O)C(O)C4(C)CCC23)C(O)C(O)C5O
  OpenEye OEToolkits 1.5.0: CC12CCC3c4ccc(cc4CCC3C1CC(C2O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O
  CACTVS 3.341: C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O
  OpenEye OEToolkits 1.5.0: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
• Formula: C24 H32 O9
• Name: ESTRIOL 3-(B-D-GLUCURONIDE)
• ChEMBL: CHEMBL1236070
• ZINC: ZINC000008234405
• PDB chain: 2bfv Chain H Residue 200

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2bfv Antibody fragment Fv4155 bound to two closely related steroid hormones: the structural basis of fine specificity.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): T31 Y32 Y33 L99 N100 Y101 Y104
• Binding residue (residue number reindexed from 1): T31 Y32 Y33 L99 N100 Y101 Y104
• Annotation score: 1

External links

• PDB: RCSB:2bfv, PDBe:2bfv, PDBj:2bfv
• PDBsum: 2bfv
• PubMed: 9261086