Structure of PDB 1tco Chain C Binding Site BS01

Receptor Information
>1tco Chain C (length=107) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVQVETISPGDGRTFPKAGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFML
GKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFD
VELLKLE
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 chain1tco Chain C Residue 509 [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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PDB1tco X-ray structure of calcineurin inhibited by the immunophilin-immunosuppressant FKBP12-FK506 complex.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y26 F36 D37 R42 F46 V55 W59 Y82 H87 F99
Binding residue
(residue number reindexed from 1)		Y26 F36 D37 R42 F46 V55 W59 Y82 H87 F99
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y26 F36 D37 I56 Y82 F99
Catalytic site (residue number reindexed from 1) Y26 F36 D37 I56 Y82 F99
Enzyme Commision number 5.2.1.8: peptidylprolyl isomerase.
Gene Ontology
Molecular Function
GO:0003755 peptidyl-prolyl cis-trans isomerase activity
GO:0005528 FK506 binding
GO:0019855 calcium channel inhibitor activity
GO:0042803 protein homodimerization activity
GO:0044325 transmembrane transporter binding
GO:0046332 SMAD binding
GO:0048185 activin binding
Biological Process
GO:0000413 protein peptidyl-prolyl isomerization
GO:0001933 negative regulation of protein phosphorylation
GO:0003007 heart morphogenesis
GO:0006936 muscle contraction
GO:0019221 cytokine-mediated signaling pathway
GO:0031000 response to caffeine
GO:0031398 positive regulation of protein ubiquitination
GO:0032092 positive regulation of protein binding
GO:0032880 regulation of protein localization
GO:0032925 regulation of activin receptor signaling pathway
GO:0042098 T cell proliferation
GO:0042110 T cell activation
GO:0043123 positive regulation of canonical NF-kappaB signal transduction
GO:0050776 regulation of immune response
GO:0051209 release of sequestered calcium ion into cytosol
GO:0051280 negative regulation of release of sequestered calcium ion into cytosol
GO:0055010 ventricular cardiac muscle tissue morphogenesis
GO:0060314 regulation of ryanodine-sensitive calcium-release channel activity
GO:0060315 negative regulation of ryanodine-sensitive calcium-release channel activity
GO:0060347 heart trabecula formation
GO:0097435 supramolecular fiber organization
GO:1902991 regulation of amyloid precursor protein catabolic process
GO:1990000 amyloid fibril formation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016020 membrane
GO:0016529 sarcoplasmic reticulum
GO:0030018 Z disc
GO:0033017 sarcoplasmic reticulum membrane
GO:0070062 extracellular exosome
GO:0098562 cytoplasmic side of membrane
GO:1990425 ryanodine receptor complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1tco, PDBe:1tco, PDBj:1tco
PDBsum1tco
PubMed7543369
UniProtP18203|FKB1A_BOVIN Peptidyl-prolyl cis-trans isomerase FKBP1A (Gene Name=FKBP1A)

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