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Structure of PDB 2dbl Chain H Binding Site BS01

Receptor Information
>2dbl Chain H (length=219) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIQLVQSGPELKKPGETVKISCKASGYAFTNYGVNWVKEAPGKELKWMGW
INIYTGEPTYVDDFKGRFAFSLETSASTAYLEINNLKNEDTATYFCTRGD
YVNWYFDVWGAGTTVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKG
YFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSPRPSETVT
CNVAHPASSTKVDKKIVPR
Ligand information
Ligand IDS5H
InChIInChI=1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21-,24-,25+/m0/s1
InChIKeyUVTGFMKBPVLATL-DSOJQRAMSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCC(=O)OC4CCC3(C1C(C2C(CC1)(C)C(C(=O)C)CC2)CCC3C4)C
CACTVS 3.341CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)CCC(O)=O
CACTVS 3.341CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(O)=O
OpenEye OEToolkits 1.5.0CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
OpenEye OEToolkits 1.5.0CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C
FormulaC25 H38 O5
Name5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE
ChEMBL
DrugBankDB08510
ZINCZINC000011422518
PDB chain2dbl Chain L Residue 212 [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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PDB2dbl Molecular basis of crossreactivity and the limits of antibody-antigen complementarity.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		G33 N35 W50 G95 D96 Y97 W100 F100B
Binding residue
(residue number reindexed from 1)		G33 N35 W50 G99 D100 Y101 W104 F106
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.70,IC50=2nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2dbl, PDBe:2dbl, PDBj:2dbl
PDBsum2dbl
PubMed8413674
UniProtP01868|IGHG1_MOUSE Ig gamma-1 chain C region secreted form (Gene Name=Ighg1)

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