Structure of PDB 4f2a Chain A Binding Site BS03

Receptor Information
>4f2a Chain A (length=472) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSHEAGIVCRITKPALLVLNHETAKVIQTAFQRASYPDITGEKAMMLLGQ
VKYGLHNIQISHLSIASSQVELVEAKSIDVSIQDVSVVFKGTLKYGYTTA
WWLGIDQSIDFEIDSAIDLQINTQLTADSGRVRTDAPDCYLSFHKLLLHL
QGEREPGWIKQLFTNFISFTLKLVLKGQICKEINVISNIMADFVQTRAAS
ILSDGDIGVDISLTGDPVITASYLESHHKGHFIYKDVSEDLPLPTFSPTL
LGDSRMLYFWFSERVFHSLAKVAFQDGRLMLSLMGDEFKAVLETWGFNTN
QEIFQEVVGGFPSQAQVTVHCLKMPKISCQNKGVVVDSSVMVKFLFPRPD
QQHSVAYTFEEDIVTTVQASYSKKKLFLSLLDFQITPKTVSNLTESSSES
IQSFLQSMITAVGIPEVMSRLEVVFTALMNSKGVSLFDIINPEIITRDGF
LLLQMDFGFPEHLLVDFLQSLS
Ligand information
Ligand ID2OB
InChIInChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKeyRJECHNNFRHZQKU-RMUVNZEASA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C)CCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
CACTVS 3.341CCCCCCCCC=CCCCCCCCC(=O)O[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CC=C2C1)[CH](C)CCCC(C)C
CACTVS 3.341CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
OpenEye OEToolkits 1.5.0CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
FormulaC45 H78 O2
NameCHOLESTERYL OLEATE;
(3BETA,9BETA,14BETA,17ALPHA)-CHOLEST-5-EN-3-YL (9Z)-OCTADEC-9-ENOATE
ChEMBLCHEMBL1097567
DrugBank
ZINCZINC000008437791
PDB chain4f2a Chain A 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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PDB4f2a Crystal structures of cholesteryl ester transfer protein in complex with inhibitors.
Resolution3.11 Å
Binding residue
(original residue number in PDB)		V323 V338 V340 T369 V371 A373 Y375 M412 I413 V416 G417 V421 L425 F429 M433 I448
Binding residue
(residue number reindexed from 1)		V319 V334 V336 T365 V367 A369 Y371 M408 I409 V412 G413 V417 L421 F425 M429 I444
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005548 phospholipid transporter activity
GO:0008289 lipid binding
GO:0015485 cholesterol binding
GO:0017129 triglyceride binding
GO:0031210 phosphatidylcholine binding
GO:0120020 cholesterol transfer activity
Biological Process
GO:0006641 triglyceride metabolic process
GO:0006869 lipid transport
GO:0008203 cholesterol metabolic process
GO:0010745 negative regulation of macrophage derived foam cell differentiation
GO:0010874 regulation of cholesterol efflux
GO:0015914 phospholipid transport
GO:0030301 cholesterol transport
GO:0032376 positive regulation of cholesterol transport
GO:0034197 triglyceride transport
GO:0034372 very-low-density lipoprotein particle remodeling
GO:0034374 low-density lipoprotein particle remodeling
GO:0034375 high-density lipoprotein particle remodeling
GO:0042632 cholesterol homeostasis
GO:0043691 reverse cholesterol transport
GO:0046470 phosphatidylcholine metabolic process
GO:0055088 lipid homeostasis
GO:0055091 phospholipid homeostasis
GO:0070328 triglyceride homeostasis
GO:2001140 positive regulation of phospholipid transport
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0031982 vesicle
GO:0034364 high-density lipoprotein particle
GO:0070062 extracellular exosome

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4f2a, PDBe:4f2a, PDBj:4f2a
PDBsum4f2a
PubMed22961980
UniProtP11597|CETP_HUMAN Cholesteryl ester transfer protein (Gene Name=CETP)

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