Structure of PDB 7eys Chain C Binding Site BS02

Receptor Information

>7eys Chain C (length=277) Species: 5065 (Aspergillus sp.)

PQLHYVPYDTPVEDVMRILKESGTLVIRNFLDQNTVQKVQDEVDDYVRNW
NPGPKYNHDIKNVGSKTKQPSNLSLMSKTYRCEVLNHPWMHAICERMFGP
TYGDYWFNGGSILHLEPGENTQPIHQDHVFYQISKWRRPTDPDLTINFTM
ALTEFTVENGGTRVCPGSHLWENGHASPAEEDMVPVLMQPGDALILPGSM
WHSAGANRTSEYRRGFATSFHPCHFTPIESHHHLPREMVEEMTPLVQKML
GFRTLNLHNNVKVWKAGEGNLEDATGL

Ligand information

• Ligand ID: 0CC
• InChI: InChI=1S/C25H30O4/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(20)26/h7-8,10,15-16H,6,9,11-13H2,1-5H3/t15-,16-,21+,22-,23-,24-,25+/m0/s1
• InChIKey: IUSHUGXYEUUODT-ZLRFBPIASA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C[C@@]12C[C@H]3[C@]4(C=CC(=O)C([C@@H]4CC[C@@]35[C@@]16COC(=O)C6=C[C@](C5)(C2=O)C)(C)C)C
  CACTVS 3.385: CC1(C)[CH]2CC[C]34C[C]5(C)C=C6C(=O)OC[C]36[C](C)(C[CH]4[C]2(C)C=CC1=O)C5=O
  OpenEye OEToolkits 2.0.7: CC1(C2CCC34CC5(C=C6C3(COC6=O)C(C5=O)(CC4C2(C=CC1=O)C)C)C)C
  CACTVS 3.385: CC1(C)[C@@H]2CC[C@@]34C[C@@]5(C)C=C6C(=O)OC[C@@]36[C@@](C)(C[C@H]4[C@@]2(C)C=CC1=O)C5=O
• Formula: C25 H30 O4
• Name: Andiconin D
• PDB chain: 7eys Chain C Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7eys Molecular insights into the unusually promiscuous and catalytically versatile Fe(II)/ alpha-ketoglutarate-dependent oxygenase SptF.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): I63 N65 N111 G112 S114 H128 D130 N150 S222 I231
• Binding residue (residue number reindexed from 1): I60 N62 N108 G109 S111 H125 D127 N147 S219 I228
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding
• GO:0051213 dioxygenase activity

External links

• PDB: RCSB:7eys, PDBe:7eys, PDBj:7eys
• PDBsum: 7eys
• PubMed: 35013177
• UniProt: A0A6J4CX17