Structure of PDB 6vyi Chain A Binding Site BS03

Receptor Information
>6vyi 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 ID6OU
InChIInChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1
InChIKeyFHQVHHIBKUMWTI-OTMQOFQLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC
FormulaC39 H76 N O8 P
Name[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate
ChEMBL
DrugBank
ZINCZINC000008437520
PDB chain6vyi Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vyi Structure and catalytic mechanism of a human triacylglycerol-synthesis enzyme.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L89 C92 V93 L96 S99 N100 L335 I336 Y339
Binding residue
(residue number reindexed from 1)		L24 C27 V28 L31 S34 N35 L260 I261 Y264
Annotation score3
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:6vyi, PDBe:6vyi, PDBj:6vyi
PDBsum6vyi
PubMed32433611
UniProtO75907|DGAT1_HUMAN Diacylglycerol O-acyltransferase 1 (Gene Name=DGAT1)

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