Structure of PDB 7n6q Chain B Binding Site BS01

Receptor Information
>7n6q Chain B (length=375) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQKVFIIRKSLLDELMEVQHFRTIYHMFIAGLCVFIISTLAIDFILLEFD
LLIFSFGQLPLALVTWVPMFLSTLLAPYQALRLWARGGLGCALLAAHAVV
LCALPVHVAVEHQLPPASRCVLVFEQVRFLMKSYSFLREAVPGILRAAPS
FSSYLYFLFCPTLIYRETYPRTPYVRWNYVAKNFAQALGCVLYACFILGR
LCVPVFANMSREPFSTRALVLSILHATLPGIFMLLLIFFAFLHCWLNAFA
EMLRFGDRMFYRDWWNSTSFSNYYRTWNVVVHDWLYSYVYQDGLRLLGAR
ARGVAMLGVFLVSAVAHEYIFCFVLGFFYPVMLILFLVIGGMLNFMAWNV
LMWTMLFLGQGIQVSLYCQEWYARR
Ligand information
Ligand ID7T8
InChIInChI=1S/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3/t22-,23+,24+,26+,27-,29+,30+,31-/m1/s1
InChIKeyPMMQOFWSZRQWEV-RVTXXDJVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)OCC1(C(CCC2(C1CC(C3(C2C(C4=C(O3)C=C(OC4=O)c5cccnc5)O)C)OC(=O)C)C)OC(=O)C)C
CACTVS 3.385CC(=O)OC[C]1(C)[CH](CC[C]2(C)[CH]1C[CH](OC(C)=O)[C]3(C)OC4=C([CH](O)[CH]23)C(=O)OC(=C4)c5cccnc5)OC(C)=O
CACTVS 3.385CC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(C)=O)[C@@]3(C)OC4=C([C@H](O)[C@H]23)C(=O)OC(=C4)c5cccnc5)OC(C)=O
OpenEye OEToolkits 2.0.7CC(=O)OC[C@@]1([C@H](CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)c5cccnc5)O)C)OC(=O)C)C)OC(=O)C)C
ACDLabs 12.01CC(=O)OC1CCC2(C)C(CC(OC(C)=O)C3(C)OC=4C=C(OC(=O)C=4C(O)C32)c2cccnc2)C1(C)COC(C)=O
FormulaC31 H37 N O10
Name (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-[(acetyloxy)methyl]-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-naphtho[2,1-b]pyrano[3,4-e]pyran-3,6-diyl diacetate
ChEMBLCHEMBL4518651
DrugBank
ZINCZINC000003945398
PDB chain7n6q Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7n6q Structure of PPPA bound human ACAT2
Resolution3.87 Å
Binding residue
(original residue number in PDB)		Y391 S430 A431 F438 M449 Q485 Q488 Y492
Binding residue
(residue number reindexed from 1)		Y274 S313 A314 F321 M332 Q360 Q363 Y367
Annotation score1
Binding affinityBindingDB: IC50=179nM
Enzymatic activity
Enzyme Commision number 2.3.1.26: sterol O-acyltransferase.
Gene Ontology
Molecular Function
GO:0000062 fatty-acyl-CoA binding
GO:0004772 sterol O-acyltransferase activity
GO:0005515 protein binding
GO:0008374 O-acyltransferase activity
GO:0015485 cholesterol binding
GO:0016746 acyltransferase activity
GO:0034736 cholesterol O-acyltransferase activity
Biological Process
GO:0008203 cholesterol metabolic process
GO:0010742 macrophage derived foam cell differentiation
GO:0010878 cholesterol storage
GO:0030299 intestinal cholesterol absorption
GO:0033344 cholesterol efflux
GO:0034379 very-low-density lipoprotein particle assembly
GO:0034383 low-density lipoprotein particle clearance
GO:0042632 cholesterol homeostasis
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005903 brush border
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7n6q, PDBe:7n6q, PDBj:7n6q
PDBsum7n6q
PubMed
UniProtO75908|SOAT2_HUMAN Sterol O-acyltransferase 2 (Gene Name=SOAT2)

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