Structure of PDB 4a84 Chain A Binding Site BS02

Receptor Information
>4a84 Chain A (length=159) Species: 3505 (Betula pendula) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVFNYETETTSVIPAARLFKAFILDGDNLVPKVAPQAISSVENIEGNGGP
GTIKKISFPEGFPFKYVKDRVDEVDHTNFKYNYSVIEGGPIGDTLEKISN
EIKIVATPDGGSILKISNKYHTKGDHEVKAEQVKASKEMGETLLRAVESY
LLAHSDAYN
Ligand information
Ligand IDDXC
InChIInChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChIKeyKXGVEGMKQFWNSR-LLQZFEROSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C
OpenEye OEToolkits 1.5.0C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
OpenEye OEToolkits 1.5.0CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
CACTVS 3.341C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
ACDLabs 10.04O=C(O)CCC(C4CCC3C2C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C
FormulaC24 H40 O4
Name(3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID;
DEOXYCHOLIC ACID
ChEMBLCHEMBL406393
DrugBankDB03619
ZINCZINC000003914810
PDB chain4a84 Chain A Residue 1161 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a84 Crystallographically Mapped Ligand Binding Differs in High and Low Ige Binding Isoforms of Birch Pollen Allergen Bet V 1.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		F58 P63 F64 P90 I98 Q132
Binding residue
(residue number reindexed from 1)		F58 P63 F64 P90 I98 Q132
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004864 protein phosphatase inhibitor activity
GO:0010427 abscisic acid binding
GO:0038023 signaling receptor activity
Biological Process
GO:0006952 defense response
GO:0009738 abscisic acid-activated signaling pathway
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4a84, PDBe:4a84, PDBj:4a84
PDBsum4a84
PubMed22634284
UniProtP15494|BEV1A_BETPN Major pollen allergen Bet v 1-A (Gene Name=BETVIA)

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