Structure of PDB 1bfv Chain H Binding Site BS01

Receptor Information
>1bfv Chain H (length=119) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVQLQESGGGLVNLGGSMTLSCVASGFTFNTYYMSWVRQTPEKTLELVAA
INSDGEPIYYPDTLKGRVTISRDNAKKTLYLQMSSLNFEDTALYYCARLN
YAVYGMDYWGQGTTVTVSS
Ligand information
Ligand IDSTG
InChIInChI=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
InChIKeyUZKIAJMSMKLBQE-JRSYHJKYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[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 10.04O=C(O)C5OC(Oc1ccc2c(c1)CCC3C4CC(O)C(O)C4(C)CCC23)C(O)C(O)C5O
OpenEye OEToolkits 1.5.0CC12CCC3c4ccc(cc4CCC3C1CC(C2O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O
CACTVS 3.341C[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 1.5.0C[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
FormulaC24 H32 O9
NameESTRIOL 3-(B-D-GLUCURONIDE)
ChEMBLCHEMBL1236070
DrugBank
ZINCZINC000008234405
PDB chain1bfv Chain H Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1bfv Antibody fragment Fv4155 bound to two closely related steroid hormones: the structural basis of fine specificity.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		T31 Y32 Y33 L99 N100 Y101 Y104 G105
Binding residue
(residue number reindexed from 1)		T31 Y32 Y33 L99 N100 Y101 Y104 G105
Annotation score1
Binding affinityMOAD: Ka~10000000M^-1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003823 antigen binding
Biological Process
GO:0002250 adaptive immune response
GO:0016064 immunoglobulin mediated immune response
Cellular Component
GO:0019814 immunoglobulin complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1bfv, PDBe:1bfv, PDBj:1bfv
PDBsum1bfv
PubMed9261086
UniProtP18529|HVM58_MOUSE Ig heavy chain V region 5-76

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