Structure of PDB 4mns Chain A Binding Site BS01

Receptor Information
>4mns 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]
GVFNYETETTSVIPAARLFKAFILDGDNLFPKVAPQAISSVENIEGNGGP
GTIKKISFPEGFPFKYVKDRVDEVDHTNFKYNYSVIEGGPIGDTLEKISN
EIKIVATPDGGSILKISNKYHTKGDHEVKAEQVKASKEMGETLLRAVESY
LLAHSDAYN
Ligand information
Ligand ID2AX
InChIInChI=1S/C15H15NO4S/c1-7-6-21-14-10(4-9(7)15(19)20)12(17)8-2-3-16-5-11(8)13(14)18/h2-3,5,7,9-10,14H,4,6H2,1H3,(H,19,20)/t7-,9+,10+,14+/m0/s1
InChIKeyBHJMBPMSJMEWOB-MWMDWWONSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1CS[CH]2[CH](C[CH]1C(O)=O)C(=O)c3ccncc3C2=O
OpenEye OEToolkits 1.7.6CC1CSC2C(CC1C(=O)O)C(=O)c3ccncc3C2=O
ACDLabs 12.01O=C(O)C1CC2C(=O)c3c(C(=O)C2SCC1C)cncc3
OpenEye OEToolkits 1.7.6C[C@H]1CS[C@@H]2[C@H](C[C@H]1C(=O)O)C(=O)c3ccncc3C2=O
CACTVS 3.385C[C@H]1CS[C@@H]2[C@H](C[C@H]1C(O)=O)C(=O)c3ccncc3C2=O
FormulaC15 H15 N O4 S
Name(3R,4R,5aR,11aR)-3-methyl-6,11-dioxo-2,3,4,5,5a,6,11,11a-octahydrothiepino[3,2-g]isoquinoline-4-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000221803743
PDB chain4mns Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mns Development and evaluation of a sublingual tablet based on recombinant Bet v 1 in birch pollen-allergic patients.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		F22 I56 D69 Y81 Y83 I102
Binding residue
(residue number reindexed from 1)		F22 I56 D69 Y81 Y83 I102
Annotation score1
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:4mns, PDBe:4mns, PDBj:4mns
PDBsum4mns
PubMed25846209
UniProtP15494|BEV1A_BETPN Major pollen allergen Bet v 1-A (Gene Name=BETVIA)

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