Structure of PDB 6vp0 Chain E Binding Site BS03

Receptor Information
>6vp0 Chain E (length=404) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WELRCHRLQDSLFSSDSGFSNYRGILNWCVVMLILSNARLFLENLIKYGI
LVDPIQVVSLFLKDPYSWPAPCLVIAANVFAVAAFQVEKRLAVGALTEQA
GLLLHVANLATILCFPAAVVLLVESITPVGSLLALMAHTILFLKLFSYRD
VNSWCRRARAKHTVSYPDNLTYRDLYYFLFAPTLCYELNFPRSPRIRKRF
LLRRILEMLFFTQLQVGLIQQWMVPTIQNSMKPFKDMDYSRIIERLLKLA
VPNHLIWLIFFYWLFHSCLNAVAELMQFGDREFYRDWWNSESVTYFWQNW
NIPVHKWCIRHFYKPMLRRGSSKWMARTGVFLASAFFHEYLVSVPLRMFR
LWAFTGMMAQIPLAWFVGRFFQGNYGNAAVWLSLIIGQPIAVLMYVHDYY
VLNY
Ligand information
Ligand IDAV0
InChIInChI=1S/C47H88O22/c1-3-5-7-9-11-13-15-17-19-47(20-18-16-14-12-10-8-6-4-2,25-62-43-39(60)35(56)41(29(23-50)66-43)68-45-37(58)33(54)31(52)27(21-48)64-45)26-63-44-40(61)36(57)42(30(24-51)67-44)69-46-38(59)34(55)32(53)28(22-49)65-46/h27-46,48-61H,3-26H2,1-2H3/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m1/s1
InChIKeyMADJBYLAYPCCOO-VWHTXWAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCCCCC(CCCCCCCCCC)(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
ACDLabs 12.01C2(C(C(O)C(OC1OC(CO)C(O)C(O)C1O)C(CO)O2)O)OCC(CCCCCCCCCC)(CCCCCCCCCC)COC4OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O
CACTVS 3.385CCCCCCCCCCC(CCCCCCCCCC)(CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CO[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
CACTVS 3.385CCCCCCCCCCC(CCCCCCCCCC)(CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O)CO[CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.6CCCCCCCCCCC(CCCCCCCCCC)(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)COC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O
FormulaC47 H88 O22
NameLauryl Maltose Neopentyl Glycol;
2,2-didecylpropane-1,3-bis-b-D-maltopyranoside;
2-decyl-2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]methyl}dodecyl4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
ChEMBL
DrugBank
ZINC
PDB chain6vp0 Chain E Residue 606 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6vp0 Structure and mechanism of human diacylglycerol O-acyltransferase 1.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		L103 Q298 W299
Binding residue
(residue number reindexed from 1)		L40 Q221 W222
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:6vp0, PDBe:6vp0, PDBj:6vp0
PDBsum6vp0
PubMed32433610
UniProtO75907|DGAT1_HUMAN Diacylglycerol O-acyltransferase 1 (Gene Name=DGAT1)

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