Structure of PDB 8uiu Chain B Binding Site BS01

Receptor Information
>8uiu Chain B (length=410) Species: 86668 (Neobacillus niacini) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEVQSDVCIVGAGPAGMLLGLLLAKQGLEVIVLEQNGEITQPRFVQLMKQ
LNLLDYIESNSHVKIPEVNVFHNNVKIMQLAFNTLIDEESYCARLTQPTL
LSALLDKAKKYPNFKLLFNTKVRDLLREDGKVTGVYAVAKPGEQINFTED
EVFEGNLNIKSRVTVGVDGRNSTMEKLGNFELELDYYDNDLLWFSFEKPE
SWDYNIYHFYFQKNYNYLFLPKLGGYIQCGISLTKGEYQKIKKEGIESFK
EKILEDMPILKQHFDTVTDFKSFVQLLCRMRYIKDWAKEEGCMLIGDAAH
CVTPWGAVGSTLAMGTAVIAADVIYKGFKNNDLSLETLKQVQSRRKEEVK
MIQNLQLTIEKFLTREPIKKEIAPLMFSIATKMPDITNLYKKLFTREFPL
DIDESFIFHD
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 B 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)		V83 F222 T371 I372 F375 I385 M389 D398 L402 L406
Binding residue
(residue number reindexed from 1)		V70 F209 T358 I359 F362 I372 M376 D385 L389 L393
Annotation score1
External links