Structure of PDB 1yat Chain A Binding Site BS01

Receptor Information
>1yat Chain A (length=113) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEVIEGNVKIDRISPGDGATFPKTGDLVTIHYTGTLENGQKFDSSVDRGS
PFQCNIGVGQVIKGWDVGIPKLSVGEKARLTIPGPYAYGPRGFPGLIPPN
STLVFDVELLKVN
Ligand information
Ligand IDFK5
InChIInChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
InChIKeyQJJXYPPXXYFBGM-LFZNUXCKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC
CACTVS 3.341CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C\C(=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)C)OC)[C@H](C[C@H]4C)OC
ACDLabs 10.04O=C3C(=O)N1CCCCC1C(=O)OC(C(=C/C2CCC(O)C(OC)C2)/C)C(C)C(O)CC(=O)C(C=C(CC(CC(OC)C4OC3(O)C(C)CC4OC)C)C)C\C=C
OpenEye OEToolkits 1.5.0C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](\C=C(\C1)/C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC
CACTVS 3.341CO[CH]1C[CH](CC[CH]1O)C=C(C)[CH]2OC(=O)[CH]3CCCCN3C(=O)C(=O)[C]4(O)O[CH]([CH](C[CH](C)CC(=C[CH](CC=C)C(=O)C[CH](O)[CH]2C)C)OC)[CH](C[CH]4C)OC
FormulaC44 H69 N O12
Name8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN;
K506
ChEMBLCHEMBL269732
DrugBankDB00864
ZINCZINC000169289411
PDB chain1yat Chain A Residue 108 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1yat Improved calcineurin inhibition by yeast FKBP12-drug complexes. Crystallographic and functional analysis.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y26 D37 F46 V55 I56 W59 Y82
Binding residue
(residue number reindexed from 1)		Y32 D43 F52 V61 I62 W65 Y88
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y26 F36 D37 I56 Y82 F99
Catalytic site (residue number reindexed from 1) Y32 F42 D43 I62 Y88 F105
Enzyme Commision number 5.2.1.8: peptidylprolyl isomerase.
Gene Ontology
Molecular Function
GO:0001228 DNA-binding transcription activator activity, RNA polymerase II-specific
GO:0003755 peptidyl-prolyl cis-trans isomerase activity
GO:0005515 protein binding
GO:0005527 macrolide binding
GO:0044183 protein folding chaperone
Biological Process
GO:0006325 chromatin organization
GO:0006366 transcription by RNA polymerase II
GO:0006457 protein folding
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:0070651 nonfunctional rRNA decay
GO:1901710 regulation of homoserine biosynthetic process
GO:1903644 regulation of chaperone-mediated protein folding
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1yat, PDBe:1yat, PDBj:1yat
PDBsum1yat
PubMed7681823
UniProtP20081|FKBP_YEAST FK506-binding protein 1 (Gene Name=FPR1)

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