Structure of PDB 8urc Chain A Binding Site BS02

Receptor Information
>8urc Chain A (length=404) Species: 86668 (Neobacillus niacini) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEVQSDVCIVGAGPAGMLLGLLLAKQGLEVIVLEQNGDFHREYRGEITQP
RFVQLMKQLNLLDYIESNSHVKIPEVNVFHNNVKIMQLAFNTLIDEESYC
ARLTQPTLLSALLDKAKKYPNFKLLFNTKVRDLLREDGKVTGVYAVAKEG
NLNIKSRVTVGVDGRNSTMEKLGNFELELDYYDNDLLWFSFEKPESWDYN
IYHFYFQKNYNYLFLPKLGGYIQCGISLTKGEYQKIKKEGIESFKEKILE
DMPILKQHFDTVTDFKSFVQLLCRMRYIKDWAKEEGCMLIGDAAHCVTPW
GAVGSTLAMGTAVIAADVIYKGFKNNDLSLETLKQVQSRRKEEVKMIQNL
QLTIEKFLTREPIKKEIAPLMFSIATKMPDITNLYKKLFTREFPLDIDES
FIFH
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 chain8urc 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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PDB8urc Structural and Functional Characterization of a Novel Class A Flavin Monooxygenase from Bacillus niacini.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		M91 F222 I372 K374 F375 K382 I385 A386 F390 A393 M396 D398 L402
Binding residue
(residue number reindexed from 1)		M86 F204 I354 K356 F357 K364 I367 A368 F372 A375 M378 D380 L384
Annotation score1
External links