Structure of PDB 8qrd Chain E Binding Site BS02

Receptor Information

>8qrd Chain E (length=395) Species: 1890 (Streptomyces antibioticus)

AVPAYPFSLPHALDLDPHYAELRRDEPVSRVRLPYGEGTAWLVTRMSDAR
IVLGDSRFSTAAATDPATPRMFPTPPEPDGVLAQDPPDHTRLRRLVGKAF
TARRVEEMRPRVRSLVDSLLDDMVAHGSPADLVEFLAVPFPVAVICELLG
VPLEDRDLFRTFSDAMLSSTRLTAAEIQRVQQDFMVYMDGLVAQRRDAPT
EDLLGALALATDNDDHLTKGEIVNMGVSLLIAGHETSVNQITNLVHLLLT
ERKRYESLVADPALVPAAVEEMLRYTPLVSAGSFVRVATEDVELSTVTVR
AGEPCVVHFASANRDEEVFDHADELDFHRERNPHIAFGHGAHHCIGAQLG
RLELQEALSALVRRFPTLDLAEPVAGLKWKQGMLIRGLERQIVSW

Ligand information

• Ligand ID: TES
• InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
• InChIKey: MUMGGOZAMZWBJJ-DYKIIFRCSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C
  OpenEye OEToolkits 1.5.0: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C
  CACTVS 3.341: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
  CACTVS 3.341: C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2O
  ACDLabs 10.04: O=C4C=C3C(C2CCC1(C(CCC1O)C2CC3)C)(C)CC4
• Formula: C19 H28 O2
• Name: TESTOSTERONE
• ChEMBL: CHEMBL386630
• DrugBank: DB00624
• ZINC: ZINC000118912393
• PDB chain: 8qrd Chain E Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8qrd OleP in complex with testosterone in high salt crystallization conditions
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): S240 V291
• Binding residue (residue number reindexed from 1): S228 V279
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0004497 monooxygenase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:8qrd, PDBe:8qrd, PDBj:8qrd
• PDBsum: 8qrd
• UniProt: Q59819