Structure of PDB 4bpd Chain A Binding Site BS01

Receptor Information
>4bpd Chain A (length=118) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTGFTRIIKAAGYSWKGLRAAWINEAAFRQEGVAVLLCVVIAAWLDVDAV
TRVLLISSVMLVMIVELLNSAIEAVVDRIGSEYHELSGRAKDLGSAAVLI
AIIDAVITWAILLWSHFG
Ligand information
Ligand ID78M
InChIInChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h8-9,17,19-20H,2-7,10-16H2,1H3/b9-8-/t17-/m0/s1
InChIKeyBJMLBVHMHXYQFS-JJEJIETFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCC=CCCCCCC(=O)OCC(CO)O
ACDLabs 12.01O=C(OCC(O)CO)CCCCC\C=C/CCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCC/C=C\CCCCCC(=O)OC[C@H](CO)O
CACTVS 3.370CCCCCCCC=CCCCCCC(=O)OC[CH](O)CO
CACTVS 3.370CCCCCCC\C=C/CCCCCC(=O)OC[C@@H](O)CO
FormulaC18 H34 O4
Name(2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE;
7.8 MONOACYLGLYCEROL
ChEMBL
DrugBank
ZINCZINC000098208564
PDB chain4bpd Chain A Residue 1122 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bpd Cell-Free Expression and in Meso Crystallisation of an Integral Membrane Kinase for Structure Determination.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		L21 R22 W25 I26 M63 M66
Binding residue
(residue number reindexed from 1)		L18 R19 W22 I23 M60 M63
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.107: diacylglycerol kinase (ATP).
Gene Ontology
Molecular Function
GO:0004143 ATP-dependent diacylglycerol kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0006654 phosphatidic acid biosynthetic process
GO:0008610 lipid biosynthetic process
GO:0008654 phospholipid biosynthetic process
GO:0009411 response to UV
GO:0016310 phosphorylation
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4bpd, PDBe:4bpd, PDBj:4bpd
PDBsum4bpd
PubMed25012698
UniProtP0ABN1|KDGL_ECOLI Diacylglycerol kinase (Gene Name=dgkA)

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