Structure of PDB 8uiu Chain C Binding Site BS03

Receptor Information
>8uiu Chain C (length=406) Species: 86668 (Neobacillus niacini) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IKEVQSDVCIVGAGPAGMLLGLLLAKQGLEVIVLEQNRGEITQPRFVQLM
KQLNLLDYIESNSHVKIPEVNVFHNNVKIMQLAFNTLIDEESYCARLTQP
TLLSALLDKAKKYPNFKLLFNTKVRDLLREDGKVTGVYAVAKPGEQINFE
GNLNIKSRVTVGVDGRNSTMEKLGNFELELDYYDNDLLWFSFEKPESWDY
NIYHFYFQKNYNYLFLPKLGGYIQCGISLTKGEYQKIKKEGIESFKEKIL
EDMPILKQHFDTVTDFKSFVQLLCRMRYIKDWAKEEGCMLIGDAAHCVTP
WGAVGSTLAMGTAVIAADVIYKGFKNNDLSLETLKQVQSRRKEEVKMIQN
LQLTIEKFLTREPIKKEIAPLMFSIATKMPDITNLYKKLFTREFPLDIDE
SFIFHD
Ligand information
Ligand IDDR9
InChIInChI=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
InChIKeyQGIXWNRQEFVVRM-CTDKCSBDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCC
ACDLabs 10.04O=C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](CO)O)OC(=O)CCCCCCC\C=C/CCCCCC
CACTVS 3.341CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCCC=CCCCCCC
CACTVS 3.341CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC
FormulaC40 H75 O10 P
Name1-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
ChEMBL
DrugBankDB04683
ZINCZINC000053683609
PDB chain8uiu Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8uiu Structure of an FMO from Bacillus niacini
Resolution3.14 Å
Binding residue
(original residue number in PDB)		F222 T371 I372 F375 K382 M389 F390 L402
Binding residue
(residue number reindexed from 1)		F205 T354 I355 F358 K365 M372 F373 L385
Annotation score1
External links