Structure of PDB 5hw8 Chain F Binding Site BS01

Receptor Information
>5hw8 Chain F (length=110) Species: 237561 (Candida albicans SC5314) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EELPQIEIVQGDTVTIHYDGKLTGKEFDSSRKRGKPFTCTVGVGQVIKGW
DISLTNNYGKGGANLPKISKGTKAILTIPPNLAYGPRGIPGIIGPNETLV
FEVELLGVNG
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 chain5hw8 Chain F Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hw8 Structures of Pathogenic Fungal FKBP12s Reveal Possible Self-Catalysis Function.
Resolution2.86 Å
Binding residue
(original residue number in PDB)		Y30 D41 F50 V59 I60 W63 Y97
Binding residue
(residue number reindexed from 1)		Y18 D28 F37 V46 I47 W50 Y84
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y30 F40 D41 I60 Y97 F114
Catalytic site (residue number reindexed from 1) Y18 F27 D28 I47 Y84 F101
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:0005527 macrolide binding
GO:0044183 protein folding chaperone
Biological Process
GO:0006325 chromatin organization
GO:0006366 transcription by RNA polymerase II
GO:0006412 translation
GO:0006457 protein folding
GO:0045454 cell redox homeostasis
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:0005576 extracellular region
GO:0005737 cytoplasm
GO:0062040 fungal biofilm matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5hw8, PDBe:5hw8, PDBj:5hw8
PDBsum5hw8
PubMed27118592
UniProtP28870|FKBP_CANAL FK506-binding protein 1 (Gene Name=RBP1)

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