Structure of PDB 7eyw Chain B Binding Site BS02

Receptor Information

>7eyw Chain B (length=258) Species: 5065 (Aspergillus sp.)

PQLHYVPYDTPVEDVMRILKESGTLVIRNFLDQNTVQKVQDEVDDYVRNQ
PSNLSLMSKTYRCEVLNHPWMHAICERMFGPTYGDYWFNGGAILHLEPGE
NTQPIHQDHVFYQISKWRRPTDPDLTINFTMALTEFTVENGGTRVCPGSH
LWENGHASPAEEDMVPVLMQPGDALILPGSMWHSAGANRTSEYRRGFATS
FHPCHFTPIESHHHLPREMVEEMTPLVQKMLGFRTLNLHNNVKVWKAGEG
NLEDATGL

Ligand information

• Ligand ID: 0IP
• InChI: InChI=1S/C24H30O7/c1-11-10-24(30)21(5)9-8-13(25)20(3,4)15(21)14(26)18(28)23(24,7)16-19(29)31-12(2)17(27)22(11,16)6/h12,16,26,30H,1,8-10H2,2-7H3/t12-,16-,21+,22+,23-,24+/m0/s1
• InChIKey: BSUMMOUMVQVPGZ-JUKAANMSSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC1C(=O)C2(C(C(=O)O1)C3(C(=O)C(=C4C(C(=O)CCC4(C3(CC2=C)O)C)(C)C)O)C)C
  OpenEye OEToolkits 2.0.7: C[C@H]1C(=O)[C@]2([C@H](C(=O)O1)[C@]3(C(=O)C(=C4[C@]([C@@]3(CC2=C)O)(CCC(=O)C4(C)C)C)O)C)C
  CACTVS 3.385: C[CH]1OC(=O)[CH]2[C](C)(C(=C)C[C]3(O)[C]4(C)CCC(=O)C(C)(C)C4=C(O)C(=O)[C]23C)C1=O
  CACTVS 3.385: C[C@@H]1OC(=O)[C@H]2[C@@](C)(C(=C)C[C@@]3(O)[C@]4(C)CCC(=O)C(C)(C)C4=C(O)C(=O)[C@]23C)C1=O
• Formula: C24 H30 O7
• Name: Terretonin C
• PDB chain: 7eyw Chain B Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7eyw Molecular insights into the unusually promiscuous and catalytically versatile Fe(II)/ alpha-ketoglutarate-dependent oxygenase SptF.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): G112 G113 H128 D130 F133 N150 I231
• Binding residue (residue number reindexed from 1): G90 G91 H106 D108 F111 N128 I209
• Annotation score: 1

Gene Ontology

Molecular Function

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

External links

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