Structure of PDB 5wqi Chain E Binding Site BS01

Receptor Information

>5wqi Chain E (length=140) Species: 341663 (Aspergillus terreus NIH2624)

PTREDLVATAKLFIAKYNEFTPESIISVRTPNSVSHRLFPTRNATRNIGE
SMEACANAKEVFKSLTVSVIDDNDTIVDERTRKVVFYLASRGDTIVGEWK
SECIFIFQMSEDGKLVDRIWAGFDTAYMDEFESRLDGITF

Ligand information

• Ligand ID: 7X0
• InChI: InChI=1S/C26H36O9/c1-12-11-13-23(4)10-9-14(27)22(2,3)16(23)15(28)18(29)25(13,6)17(19(30)31)24(12,5)20(32)26(7,34)21(33)35-8/h11,13,16-18,29,34H,9-10H2,1-8H3,(H,30,31)/t13-,16+,17-,18+,23-,24+,25-,26-/m0/s1
• InChIKey: LIOASRYHIAHNQJ-MVORVNTJSA-N
• SMILES:
  CACTVS 3.385: COC(=O)[C@@](C)(O)C(=O)[C@@]1(C)[C@H](C(O)=O)[C@@]2(C)[C@H](O)C(=O)[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2C=C1C
  CACTVS 3.385: COC(=O)[C](C)(O)C(=O)[C]1(C)[CH](C(O)=O)[C]2(C)[CH](O)C(=O)[CH]3C(C)(C)C(=O)CC[C]3(C)[CH]2C=C1C
  OpenEye OEToolkits 2.0.6: CC1=CC2C3(CCC(=O)C(C3C(=O)C(C2(C(C1(C)C(=O)C(C)(C(=O)OC)O)C(=O)O)C)O)(C)C)C
  OpenEye OEToolkits 2.0.6: CC1=C[C@H]2[C@@]3(CCC(=O)C([C@H]3C(=O)[C@H]([C@@]2([C@H]([C@]1(C)C(=O)[C@@](C)(C(=O)OC)O)C(=O)O)C)O)(C)C)C
• Formula: C26 H36 O9
• PDB chain: 5wqi Chain E Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5wqi Molecular basis for the unusual ring reconstruction in fungal meroterpenoid biogenesis
• Resolution: 1.899 Å
• Binding residue (original residue number in PDB): Y19 S37 H38 R39 R48 S53 F64 W101 F125
• Binding residue (residue number reindexed from 1): Y17 S35 H36 R37 R46 S51 F62 W99 F123
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 5.-.-.-

Gene Ontology

Molecular Function

• GO:0016853 isomerase activity

Biological Process

• GO:0016114 terpenoid biosynthetic process

External links

• PDB: RCSB:5wqi, PDBe:5wqi, PDBj:5wqi
• PDBsum: 5wqi
• PubMed: 28759016
• UniProt: Q0C8A2|TRT14_ASPTN Isomerase trt14 (Gene Name=trt14)