Structure of PDB 8uiu Chain C Binding Site BS02

Receptor Information

>8uiu Chain C (length=406) Species: 86668 (Neobacillus niacini)

IKEVQSDVCIVGAGPAGMLLGLLLAKQGLEVIVLEQNRGEITQPRFVQLM
KQLNLLDYIESNSHVKIPEVNVFHNNVKIMQLAFNTLIDEESYCARLTQP
TLLSALLDKAKKYPNFKLLFNTKVRDLLREDGKVTGVYAVAKPGEQINFE
GNLNIKSRVTVGVDGRNSTMEKLGNFELELDYYDNDLLWFSFEKPESWDY
NIYHFYFQKNYNYLFLPKLGGYIQCGISLTKGEYQKIKKEGIESFKEKIL
EDMPILKQHFDTVTDFKSFVQLLCRMRYIKDWAKEEGCMLIGDAAHCVTP
WGAVGSTLAMGTAVIAADVIYKGFKNNDLSLETLKQVQSRRKEEVKMIQN
LQLTIEKFLTREPIKKEIAPLMFSIATKMPDITNLYKKLFTREFPLDIDE
SFIFHD

Ligand information

• Ligand ID: DR9
• InChI: InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,37-38,41-42H,3-13,15,19-36H2,1-2H3,(H,45,46)/b16-14-,18-17-/t37-,38-/m1/s1
• InChIKey: QGIXWNRQEFVVRM-CTDKCSBDSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCC
  ACDLabs 10.04: O=C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCC
  OpenEye OEToolkits 1.5.0: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](CO)O)OC(=O)CCCCCCC\C=C/CCCCCC
  CACTVS 3.341: CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCCC=CCCCCCC
  CACTVS 3.341: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC
• Formula: C40 H75 O10 P
• Name: 1-CIS-9-OCTADECANOYL-2-CIS-9-HEXADECANOYL PHOSPHATIDYL GLYCEROL;
  (2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL (9E)-OCTADEC-9-ENOATE
• DrugBank: DB04683
• ZINC: ZINC000053683609
• PDB chain: 8uiu Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8uiu Structure of an FMO from Bacillus niacini
• Resolution: 3.14 Å
• Binding residue (original residue number in PDB): K382 A393
• Binding residue (residue number reindexed from 1): K365 A376
• Annotation score: 1

External links

• PDB: RCSB:8uiu, PDBe:8uiu, PDBj:8uiu
• PDBsum: 8uiu