Structure of PDB 8uiu Chain C Binding Site BS01

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 A Residue 502 [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)		L388 S391 K395
Binding residue
(residue number reindexed from 1)		L371 S374 K378
Annotation score1
External links