Structure of PDB 8etm Chain B Binding Site BS01

Receptor Information
>8etm Chain B (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 IDWTT
InChIInChI=1S/C30H28F3N3O4/c31-30(32,33)40-25-12-3-20(4-13-25)16-34-29(39)26-18-36-17-24(11-14-27(36)35-26)23-9-7-22(8-10-23)21-5-1-19(2-6-21)15-28(37)38/h3-4,7-14,17-19,21H,1-2,5-6,15-16H2,(H,34,39)(H,37,38)/t19-,21-
InChIKeyKFGSQOIWOCDWAS-XUTJKUGGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CNC(=O)c2cn3cc(ccc3n2)c4ccc(cc4)C5CCC(CC5)CC(=O)O)OC(F)(F)F
CACTVS 3.385OC(=O)C[C@H]1CC[C@@H](CC1)c2ccc(cc2)c3ccc4nc(cn4c3)C(=O)NCc5ccc(OC(F)(F)F)cc5
ACDLabs 12.01O=C(O)CC1CCC(CC1)c1ccc(cc1)c1ccc2nc(cn2c1)C(=O)NCc1ccc(OC(F)(F)F)cc1
CACTVS 3.385OC(=O)C[CH]1CC[CH](CC1)c2ccc(cc2)c3ccc4nc(cn4c3)C(=O)NCc5ccc(OC(F)(F)F)cc5
FormulaC30 H28 F3 N3 O4
Name[(1S,4r)-4-{4-[(4S)-2-({[4-(trifluoromethoxy)phenyl]methyl}carbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl}cyclohexyl]acetic acid
ChEMBL
DrugBank
ZINC
PDB chain8etm Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8etm Mechanism of action for small-molecule inhibitors of triacylglycerol synthesis.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		M199 Q375 W377 N378 V381 F408 S411 H415
Binding residue
(residue number reindexed from 1)		M134 Q300 W302 N303 V306 F333 S336 H340
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8etm, PDBe:8etm, PDBj:8etm
PDBsum8etm
PubMed37248213
UniProtO75907|DGAT1_HUMAN Diacylglycerol O-acyltransferase 1 (Gene Name=DGAT1)

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