Structure of PDB 8esm Chain A Binding Site BS01

Receptor Information
>8esm Chain A (length=406) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRCHRLQDSLFSSDSGFSNYRGILNWCVVMLILSNARLFLENLIKYGILV
DPIQVVSLFLKDPYSWPAPCLVIAANVFAVAAFQVEKRLAVGALTEQAGL
LLHVANLATILCFPAAVVLLVESITPVGSLLALMAHTILFLKLFSYRDVN
SWCRRARAKAASAHTVSYPDNLTYRDLYYFLFAPTLCYELNFPRSPRIRK
RFLLRRILEMLFFTQLQVGLIQQWMVPTIQNSMKPFKDMDYSRIIERLLK
LAVPNHLIWLIFFYWLFHSCLNAVAELMQFGDREFYRDWWNSESVTYFWQ
NWNIPVHKWCIRHFYKPMLRRGSSKWMARTGVFLASAFFHEYLVSVPLRM
FRLWAFTGMMAQIPLAWFVGRFFQGNYGNAAVWLSLIIGQPIAVLMYVHD
YYVLNY
Ligand information
Ligand IDWS0
InChIInChI=1S/C22H26N4O3/c1-22(2)19(26-18-20(23)24-12-25-21(18)29-22)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-17(27)28/h7-10,12-14H,3-6,11H2,1-2H3,(H,27,28)(H2,23,24,25)/t13-,14-
InChIKeyFUIYMYNYUHVDPT-HDJSIYSDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(C(=Nc2c(ncnc2O1)N)c3ccc(cc3)C4CCC(CC4)CC(=O)O)C
CACTVS 3.385CC1(C)Oc2ncnc(N)c2N=C1c3ccc(cc3)[CH]4CC[CH](CC4)CC(O)=O
CACTVS 3.385CC1(C)Oc2ncnc(N)c2N=C1c3ccc(cc3)[C@H]4CC[C@@H](CC4)CC(O)=O
ACDLabs 12.01O=C(O)CC1CCC(CC1)c1ccc(cc1)C1=Nc2c(ncnc2N)OC1(C)C
FormulaC22 H26 N4 O3
Name{(1r,4r)-4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl}acetic acid
ChEMBLCHEMBL473967
DrugBank
ZINCZINC000147228368
PDB chain8esm Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8esm Mechanism of action for small-molecule inhibitors of triacylglycerol synthesis.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		W374 Q375 W377 N378 H382 Y390 V407 F408 S411
Binding residue
(residue number reindexed from 1)		W299 Q300 W302 N303 H307 Y315 V332 F333 S336
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.20: diacylglycerol O-acyltransferase.
2.3.1.76: retinol O-fatty-acyltransferase.
Gene Ontology
Molecular Function
GO:0003846 2-acylglycerol O-acyltransferase activity
GO:0004144 diacylglycerol O-acyltransferase activity
GO:0005515 protein binding
GO:0008374 O-acyltransferase activity
GO:0016746 acyltransferase activity
GO:0042802 identical protein binding
GO:0050252 retinol O-fatty-acyltransferase activity
Biological Process
GO:0006629 lipid metabolic process
GO:0006640 monoacylglycerol biosynthetic process
GO:0006641 triglyceride metabolic process
GO:0019432 triglyceride biosynthetic process
GO:0019915 lipid storage
GO:0034379 very-low-density lipoprotein particle assembly
GO:0035336 long-chain fatty-acyl-CoA metabolic process
GO:0042572 retinol metabolic process
GO:0046339 diacylglycerol metabolic process
GO:0046486 glycerolipid metabolic process
GO:0055089 fatty acid homeostasis
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0035579 specific granule membrane
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8esm, PDBe:8esm, PDBj:8esm
PDBsum8esm
PubMed37248213
UniProtO75907|DGAT1_HUMAN Diacylglycerol O-acyltransferase 1 (Gene Name=DGAT1)

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