Structure of PDB 3uqa Chain A Binding Site BS01

Receptor Information
>3uqa Chain A (length=190) Species: 272560,559292 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
THINLKVSDGSSEIFFKIKKTTPLRRLMEAFAKRQGKEMDSLRFLYDGIR
IQADQTPEDLDMEDNDIIEAHREQIGGSTVVTTESGLKYEDLTEGSGAEA
RAGQTVSVHYTGWLTDGQKFDSSKDRNDPFEFVLGGGMVIKGWDEGVQGM
KVGGVRRLTIPPQLGYGARGAGGVIPPNATLVFEVELLDV
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 chain3uqa Chain A Residue 114 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3uqa A structural biology approach enables the development of antimicrobials targeting bacterial immunophilins.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		Y33 D44 F53 M61 V62 I63 W66 Y89 F106
Binding residue
(residue number reindexed from 1)		Y110 D121 F130 M138 V139 I140 W143 Y166 F183
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y33 F43 D44 I63 Y89 F106
Catalytic site (residue number reindexed from 1) Y110 F120 D121 I140 Y166 F183
Enzyme Commision number 5.2.1.8: peptidylprolyl isomerase.
Gene Ontology
Molecular Function
GO:0003755 peptidyl-prolyl cis-trans isomerase activity
GO:0046872 metal ion binding
Biological Process
GO:0006457 protein folding

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Molecular Function
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Biological Process
External links
PDB RCSB:3uqa, PDBe:3uqa, PDBj:3uqa
PDBsum3uqa
PubMed24366729
UniProtQ12306|SMT3_YEAST Ubiquitin-like protein SMT3 (Gene Name=SMT3);
Q63J95

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