Structure of PDB 5wqh Chain B Binding Site BS02

Receptor Information

>5wqh Chain B (length=140) Species: 341663 (Aspergillus terreus NIH2624)

PTREDLVATAKLFIAKYNEFTPESIISVRTPNSVSHRLFPTRNATRNIGE
SMEACANAKEVFKSLTVSVIDDNDTIVDERTRKVVFYLASRGDTIVGEWK
SECIFIFQMSEDGKLVDRIWAGFDTAYMDEFESRLDGITF

Ligand information

• Ligand ID: 7WU
• InChI: InChI=1S/C26H34O8/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)34-26(7,21(32)33-8)20(31)24(12,17)5/h11,13,16-18,29H,9-10H2,1-8H3/t13-,16+,17-,18+,23-,24+,25-,26-/m0/s1
• InChIKey: MLBMGTVSKMSTNI-MVORVNTJSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC1=CC2C3(CCC(=O)C(C3C(=O)C(C2(C4C1(C(=O)C(OC4=O)(C)C(=O)OC)C)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]4[C@@]1(C(=O)[C@@](OC4=O)(C)C(=O)OC)C)C)O)(C)C)C
  CACTVS 3.385: COC(=O)[C]1(C)OC(=O)[CH]2[C]3(C)[CH](O)C(=O)[CH]4C(C)(C)C(=O)CC[C]4(C)[CH]3C=C(C)[C]2(C)C1=O
  CACTVS 3.385: COC(=O)[C@@]1(C)OC(=O)[C@@H]2[C@@]3(C)[C@H](O)C(=O)[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]3C=C(C)[C@@]2(C)C1=O
• Formula: C26 H34 O8
• Name: methyl (2S,4aR,4bS,5S,6aS,10aS,10bS,12aS)-2,4b,7,7,10a,12,12a-heptamethyl-5-oxidanyl-1,4,6,8-tetrakis(oxidanylidene)-4a,5,6a,9,10,10b-hexahydronaphtho[1,2-h]isochromene-2-carboxylate
• PDB chain: 5wqh Chain B Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5wqh Molecular basis for the unusual ring reconstruction in fungal meroterpenoid biogenesis
• Resolution: 2.102 Å
• Binding residue (original residue number in PDB): Y19 S37 R39 R48 S53 C57 W101 F125
• Binding residue (residue number reindexed from 1): Y17 S35 R37 R46 S51 C55 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:5wqh, PDBe:5wqh, PDBj:5wqh
• PDBsum: 5wqh
• PubMed: 28759016
• UniProt: Q0C8A2|TRT14_ASPTN Isomerase trt14 (Gene Name=trt14)