Structure of PDB 4brr Chain D Binding Site BS04

Receptor Information
>4brr Chain D (length=108) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGYSWKGLRAAWINEAAFRQEGVAVLLCVVIAAWLDVDAVTRVLLISSVM
LVMIVELLNSAIEAVVDRIGSEYHELSGRAKDLGSAAVLIAIIDAVITWA
ILLWSHFG
Ligand information
Ligand ID79M
InChIInChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h9-10,18,20-21H,2-8,11-17H2,1H3/b10-9-/t18-/m1/s1
InChIKeyOWGMAJRKMYGYBQ-HJCTWCACSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCCCCC/C=C\CCCCCC(=O)OC[C@@H](CO)O
ACDLabs 12.01O=C(OCC(O)CO)CCCCC\C=C/CCCCCCCC
CACTVS 3.385CCCCCCCCC=CCCCCCC(=O)OC[CH](O)CO
CACTVS 3.385CCCCCCCC\C=C/CCCCCC(=O)OC[C@H](O)CO
OpenEye OEToolkits 1.9.2CCCCCCCCC=CCCCCCC(=O)OCC(CO)O
FormulaC19 H36 O4
Name(2R)-2,3-dihydroxypropyl (7Z)-hexadec-7-enoate;
[(2R)-2,3-bis(oxidanyl)propyl] (Z)-hexadec-7-enoate
ChEMBL
DrugBank
ZINCZINC000098208566
PDB chain4brr Chain D Residue 1125 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4brr Crystal Structure of an Integral Membrane Enzyme Determined by X-Ray Free Electron Laser Femtocrystallography
Resolution2.44 Å
Binding residue
(original residue number in PDB)		W47 L48 D49 F120
Binding residue
(residue number reindexed from 1)		W34 L35 D36 F107
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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Biological Process
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Cellular Component
External links
PDB RCSB:4brr, PDBe:4brr, PDBj:4brr
PDBsum4brr
PubMed
UniProtP0ABN1|KDGL_ECOLI Diacylglycerol kinase (Gene Name=dgkA)

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