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(-) Description

Title :  CRYSTAL STRUCTURE OF CHOLESTERYL ESTER TRANSFER PROTEIN IN COMPLEX WITH INHIBITORS
 
Authors :  S. Liu, X. Qiu
Date :  27 Apr 12  (Deposition) - 05 Sep 12  (Release) - 14 Nov 12  (Revision)
Method :  X-RAY DIFFRACTION
Resolution :  2.59
Chains :  Asym./Biol. Unit :  A
Keywords :  Cholestryl Ester Transfer Protein, High-Density Lipoprotein, Low- Density Lipoprotein, Cholestryl Ester Transfer Protein-Inhibitor Complex, Lipid Transport-Inhibitor Complex (Keyword Search: [Gene Ontology, PubMed, Web (Google))
 
Reference :  S. Liu, A. Mistry, J. M. Reynolds, D. B. Lloyd, M. C. Griffor, D. A. Perry R. B. Ruggeri, R. W. Clark, X. Qiu
Crystal Structures Of Cholesteryl Ester Transfer Protein In Complex With Inhibitors.
J. Biol. Chem. V. 287 37321 2012
PubMed-ID: 22961980  |  Reference-DOI: 10.1074/JBC.M112.380063
(for further references see the PDB file header)

(-) Compounds

Molecule 1 - CETP
    ChainsA
    EngineeredYES
    Expression SystemCRICETULUS GRISEUS
    Expression System Cell LineDG44
    Expression System CommonCHINESE HAMSTER
    Expression System Taxid10029
    Organism ScientificHOMO SAPIENS
    Organism Taxid9606

 Structural Features

(-) Chains, Units

  1
Asymmetric/Biological Unit A

Summary Information (see also Sequences/Alignments below)

(-) Ligands, Modified Residues, Ions  (8, 11)

Asymmetric/Biological Unit (8, 11)
No.NameCountTypeFull Name
10RP1Ligand/IonETHYL (2R,4S)-4-{[3,5-BIS(TRIFLUOROMETHYL)BENZYL](METHOXYCARBONYL)AMINO}-2-ETHYL-6-(TRIFLUOROMETHYL)-3,4-DIHYDROQUINOLINE-1(2H)-CARBOXYLATE
22OB2Ligand/IonCHOLESTERYL OLEATE
3CL1Ligand/IonCHLORIDE ION
4DLP1Ligand/Ion1,2-DILINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
5FUC1Ligand/IonALPHA-L-FUCOSE
6MAN1Ligand/IonALPHA-D-MANNOSE
7NAG2Ligand/IonN-ACETYL-D-GLUCOSAMINE
8PGE2Ligand/IonTRIETHYLENE GLYCOL

(-) Sites  (11, 11)

Asymmetric Unit (11, 11)
No.NameEvidenceResiduesDescription
01AC1SOFTWAREILE A:15 , LEU A:20 , VAL A:30 , VAL A:84 , SER A:191 , PHE A:461 , PHE A:463 , 0RP A:507BINDING SITE FOR RESIDUE 2OB A 501
02AC2SOFTWAREPHE A:292 , VAL A:323 , ILE A:367 , THR A:369 , VAL A:371 , LEU A:382 , VAL A:416 , GLY A:417 , VAL A:421 , MET A:422 , LEU A:425 , MET A:433 , DLP A:503BINDING SITE FOR RESIDUE 2OB A 502
03AC3SOFTWAREILE A:205 , LEU A:206 , SER A:207 , ILE A:211 , ARG A:282 , LEU A:283 , MET A:284 , LEU A:285 , CYS A:325 , SER A:342 , VAL A:344 , LEU A:425 , VAL A:428 , 2OB A:502 , HOH A:602BINDING SITE FOR RESIDUE DLP A 503
04AC4SOFTWARETHR A:218 , GLY A:219 , ASP A:220BINDING SITE FOR RESIDUE PGE A 504
05AC5SOFTWARELEU A:23 , THR A:27BINDING SITE FOR RESIDUE PGE A 505
06AC6SOFTWAREARG A:158 , PRO A:160 , ILE A:389 , HOH A:626BINDING SITE FOR RESIDUE CL A 506
07AC7SOFTWAREILE A:11 , ILE A:15 , LEU A:129 , VAL A:136 , ALA A:195 , VAL A:198 , GLN A:199 , ALA A:202 , ILE A:205 , LEU A:206 , ILE A:215 , PRO A:221 , LEU A:228 , GLU A:229 , SER A:230 , HIS A:232 , PHE A:263 , PHE A:441 , 2OB A:501BINDING SITE FOR RESIDUE 0RP A 507
08AC8SOFTWAREASN A:396 , THR A:398 , GLU A:399 , SER A:401 , NAG A:509 , FUC A:511BINDING SITE FOR RESIDUE NAG A 508
09AC9SOFTWAREGLU A:399 , NAG A:508 , MAN A:510BINDING SITE FOR RESIDUE NAG A 509
10BC1SOFTWARENAG A:509 , HOH A:649BINDING SITE FOR RESIDUE MAN A 510
11BC2SOFTWAREASN A:396 , SER A:401 , GLU A:403 , NAG A:508BINDING SITE FOR RESIDUE FUC A 511

(-) SS Bonds  (1, 1)

Asymmetric/Biological Unit
No.Residues
1A:143 -A:184

(-) Cis Peptide Bonds  (1, 1)

Asymmetric/Biological Unit
No.Residues
1Val A:312 -Gly A:313

 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

(no "SAP(SNP)/Variant" information available for 4EWS)

(-) PROSITE Motifs  (0, 0)

(no "PROSITE Motif" information available for 4EWS)

(-) Exons   (0, 0)

(no "Exon" information available for 4EWS)

(-) Sequences/Alignments

Asymmetric/Biological Unit
   Reformat: Number of residues per line =  ('0' or empty: single-line sequence representation)
  Number of residues per labelling interval =   
  UniProt sequence: complete  aligned part    
   Show mapping: SCOP domains CATH domains Pfam domains Secondary structure (by author)
SAPs(SNPs) PROSITE motifs Exons
(details for a mapped element are shown in a popup box when the mouse pointer rests over it)
Chain A from PDB  Type:PROTEIN  Length:472
                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                        
               SCOP domains ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author ..ee..eeeeeehhhhhhhh.hhhhhhhhhhhhh....eeeeeee...eeeeeeeeeeeeeeeeeeeeeeeee...eeeeeeeeeeeeeeeeeeeee..hhhhh..eeeeeeeeeeeeeeeeeeeeee..eeeeeeeeeeeeeeeeeeee.hhh...hhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhee..eeee.......ee...eeeeee..eeee..........eehhhhh.....eeeeeehhhhhhhhhhhhhh...eeeeehhhhhhhhhhh.....hhhhhhhh.......eeeeee....eeeee..eeeeeeeeeeeeee........eeeeeeeeeeeeeeeeee..eeeeeeeeeeeeeeeeee.....hhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhh.....eeeeeeeeee..eeeeeeeee.hhhhhhhhhhh.. Sec.struct. author
                 SAPs(SNPs) ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 4ews A   5 TSHEAGIVCRITKPALLVLNHETAKVIQTAFQRASYPDITGEKAMMLLGQVKYGLHNIQISHLSIASSQVELVEAKSIDVSIQDVSVVFKGTLKYGYTTAWWLGIDQSIDFEIDSAIDLQINTQLTADSGRVRTDAPDCYLSFHKLLLHLQGEREPGWIKQLFTNFISFTLKLVLKGQICKEINVISNIMADFVQTRAASILSDGDIGVDISLTGDPVITASYLESHHKGHFIYKDVSEDLPLPTFSPTLLGDSRMLYFWFSERVFHSLAKVAFQDGRLMLSLMGDEFKAVLETWGFNTNQEIFQEVVGGFPSQAQVTVHCLKMPKISCQNKGVVVDSSVMVKFLFPRPDQQHSVAYTFEEDIVTTVQASYSKKKLFLSLLDFQITPKTVSNLTESSSESIQSFLQSMITAVGIPEVMSRLEVVFTALMNSKGVSLFDIINPEIITRDGFLLLQMDFGFPEHLLVDFLQSLS 476
                                    14        24        34        44        54        64        74        84        94       104       114       124       134       144       154       164       174       184       194       204       214       224       234       244       254       264       274       284       294       304       314       324       334       344       354       364       374       384       394       404       414       424       434       444       454       464       474  

   Legend:   → Mismatch (orange background)
  - → Gap (green background, '-', border residues have a numbering label)
    → Modified Residue (blue background, lower-case, 'x' indicates undefined single-letter code, labelled with number + name)
  x → Chemical Group (purple background, 'x', labelled with number + name, e.g. ACE or NH2)
  extra numbering lines below/above indicate numbering irregularities and modified residue names etc., number ends below/above '|'

 Classification and Annotation

(-) SCOP Domains  (0, 0)

(no "SCOP Domain" information available for 4EWS)

(-) CATH Domains  (0, 0)

(no "CATH Domain" information available for 4EWS)

(-) Pfam Domains  (0, 0)

(no "Pfam Domain" information available for 4EWS)

(-) Gene Ontology  (34, 34)

Asymmetric/Biological Unit(hide GO term definitions)

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    Val A:312 - Gly A:313   [ RasMol ]  
 

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 Related Entries

(-) Entries Sharing at Least One Protein Chain (UniProt ID)

UniProtKB/Swiss-Prot
        CETP_HUMAN | P115972obd 4f2a

(-) Related Entries Specified in the PDB File

2obd