Structure of PDB 8qyi Chain A Binding Site BS02

Receptor Information

>8qyi Chain A (length=396) Species: 1890 (Streptomyces antibioticus)

DAVPAYPFSLPHALDLDPHYAELRRDEPVSRVRLPYGEGTAWLVTRMSDA
RIVLGDSRFSTAAATDPATPRMFPTPPEPDGVLAQDPPDHTRLRRLVGKA
FTARRVEEMRPRVRSLVDSLLDDMVAHGSPADLVEFLAVPFPVAVICELL
GVPLEDRDLFRTFSDAMLSSTRLTAAEIQRVQQDFMVYMDGLVAQRRDAP
TEDLLGALALATDNDDHLTKGEIVNMGVSLLIAGHETSVNQITNLVHLLL
TERKRYESLVADPALVPAAVEEMLRYTPLVSAGSFVRVATEDVELSTVTV
RAGEPCVVHFASANRDEEVFDHADELDFHRERNPHIAFGHGAHHCIGAQL
GRLELQEALSALVRRFPTLDLAEPVAGLKWKQGMLIRGLERQIVSW

Ligand information

• Ligand ID: 4OA
• InChI: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
• InChIKey: SMEROWZSTRWXGI-HVATVPOCSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
  CACTVS 3.341: C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
  ACDLabs 10.04: O=C(O)CCC(C4C3(C(C2C(C1(CCC(O)CC1CC2)C)CC3)CC4)C)C
  OpenEye OEToolkits 1.5.0: CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
  CACTVS 3.341: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• Formula: C24 H40 O3
• Name: (3beta,5beta,14beta,17alpha)-3-hydroxycholan-24-oic acid;
  Lithocholic acid
• ChEMBL: CHEMBL1478
• ZINC: ZINC000003918156
• PDB chain: 8qyi Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8qyi OleP in complex with lithocolic acid in high salt crystallization conditions
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): E89 N236 S240 V291 I397
• Binding residue (residue number reindexed from 1): E78 N225 S229 V280 I386
• Annotation score: 1

Gene Ontology

Molecular Function

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

External links

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