Structure of PDB 5ej1 Chain A Binding Site BS15

Receptor Information
>5ej1 Chain A (length=721) Species: 272943 (Cereibacter sphaeroides 2.4.1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVPVLLFLLWVALLVPFGLLAAAPVAPSAQGLIALSAVVLVALLKPFADK
MVPRFLLLSAASMLVMRYWFWRLFETLPPPALDASFLFALLLFAVETFSI
SIFFLNGFLSADPTDRPFPRPLQPEELPTVDILVPSYNEPADMLSVTLAA
AKNMIYPARLRTVVLCDDGGTDQRCMSPDPELAQKAQERRRELQQLCREL
GVVYSTRERNEHAKAGNMSAALERLKGELVVVFDADHVPSRDFLARTVGY
FVEDPDLFLVQTPHFFINPDPIQRNLALGDRCPPENEMFYGKIHRGLDRW
GGAFFCGSAAVLRRRALDEAGGFAGETITEDAETALEIHSRGWKSLYIDR
AMIAGLQPETFASFIQQRGRWATGMMQMLLLKNPLFRRGLGIAQRLCYLN
SMSFWFFPLVRMMFLVAPLIYLFFGIEIFVATFEEVLAYMPGYLAVSFLV
QNALFARQRWPLVSEVYEVAQAPYLARAIVTTLLRPRSARFTLSENYISP
IYRPLLFTFLLCLSGVLATLVRWVAFPGDRSVLLVVGGWAVLNVLLVGFA
LRAVAEKQQRRAAPRVQMEVPAEAQIPAFGNRSLTATVLDASTSGVRLLV
RLPGVGDPHPALEAGGLIQFQPKFPDAPQLERMVRGRIRSARREGGTVMV
GVIFEAGQPIAVRETVAYLIFGESAHWRTMREATMRPIGLLHGMARILWM
AAASLPKTARDFMDEPARRRR
Ligand information
Ligand IDXP5
InChIInChI=1S/C22H44NO8P/c1-6-8-10-12-14-21(24)28-18-20(31-22(25)15-13-11-9-7-2)19-30-32(26,27)29-17-16-23(3,4)5/h20H,6-19H2,1-5H3/p+1/t20-/m1/s1
InChIKeyRBFSPQDASPEAID-HXUWFJFHSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC
CACTVS 3.341CCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC
ACDLabs 10.04O=C(OCC(OC(=O)CCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCC
OpenEye OEToolkits 1.5.0CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC
CACTVS 3.341CCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC
FormulaC22 H45 N O8 P
Name(4S,7R)-7-(heptanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphahexadecan-1-aminium 4-oxide
ChEMBL
DrugBank
ZINCZINC000013544783
PDB chain5ej1 Chain A Residue 921 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ej1 Observing cellulose biosynthesis and membrane translocation in crystallo.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		F435 R541 F545 D548
Binding residue
(residue number reindexed from 1)		F423 R522 F526 D529
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.1.12: cellulose synthase (UDP-forming).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0005515 protein binding
GO:0016757 glycosyltransferase activity
GO:0016758 hexosyltransferase activity
GO:0016759 cellulose synthase activity
GO:0016760 cellulose synthase (UDP-forming) activity
GO:0035438 cyclic-di-GMP binding
Biological Process
GO:0006011 UDP-glucose metabolic process
GO:0030244 cellulose biosynthetic process
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5ej1, PDBe:5ej1, PDBj:5ej1
PDBsum5ej1
PubMed26958837
UniProtQ3J125

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