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Database: PDB
Entry: 2KNY
LinkDB: 2KNY
Original site: 2KNY 
HEADER    METAL BINDING PROTEIN                   08-SEP-09   2KNY              
TITLE     FUSION CONSTRUCT OF CR17 FROM LRP-1 AND APOE RESIDUES 130-149         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: LRP-1, LINKER, APO-E;                                      
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: FUSION OF LRP UNP RESIDUES 2770-2817 AND APO-E UNP RESIDUES
COMPND   5 147-167;                                                             
COMPND   6 SYNONYM: LRP, ALPHA-2-MACROGLOBULIN RECEPTOR, A2MR, APOLIPOPROTEIN E 
COMPND   7 RECEPTOR, APOER, LOW-DENSITY LIPOPROTEIN RECEPTOR-RELATED PROTEIN 1  
COMPND   8 85 KDA SUBUNIT, LRP-85, LOW-DENSITY LIPOPROTEIN RECEPTOR-RELATED     
COMPND   9 PROTEIN 1 515 KDA SUBUNIT, LRP-515, LOW-DENSITY LIPOPROTEIN RECEPTOR-
COMPND  10 RELATED PROTEIN 1 INTRACELLULAR DOMAIN, LRPICD;                      
COMPND  11 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: LRP1, A2MR, APR;                                               
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21-DE3;                                  
SOURCE   9 EXPRESSION_SYSTEM_VECTOR: PMMHB                                      
KEYWDS    LRP, APOE, LIPOPROTEIN RECEPTOR, LIGAND BINDING MODULE, COMPLEMENT    
KEYWDS   2 REPEAT, CALCIUM, CELL MEMBRANE, COATED PIT, CYTOPLASM, DEVELOPMENTAL 
KEYWDS   3 PROTEIN, DISULFIDE BOND, EGF-LIKE DOMAIN, ENDOCYTOSIS, GLYCOPROTEIN, 
KEYWDS   4 MEMBRANE, METAL-BINDING, NUCLEUS, PHOSPHOPROTEIN, POLYMORPHISM,      
KEYWDS   5 RECEPTOR, TRANSMEMBRANE, PROTEIN BINDING, METAL BINDING PROTEIN      
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    M.GUTTMAN,E.A.KOMIVES                                                 
REVDAT   2   28-APR-10 2KNY    1       JRNL                                     
REVDAT   1   14-APR-10 2KNY    0                                                
JRNL        AUTH   M.GUTTMAN,J.H.PRIETO,T.M.HANDEL,P.J.DOMAILLE,E.A.KOMIVES     
JRNL        TITL   STRUCTURE OF THE MINIMAL INTERFACE BETWEEN APOE AND LRP.     
JRNL        REF    J.MOL.BIOL.                   V. 398   306 2010              
JRNL        REFN                   ISSN 0022-2836                               
JRNL        PMID   20303980                                                     
JRNL        DOI    10.1016/J.JMB.2010.03.022                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : ARIA 2.2, CNS 1.2, TALOS                             
REMARK   3   AUTHORS     : LINGE, O'DONOGHUE AND NILGES (ARIA), BRUNGER,        
REMARK   3                 ADAMS, CLORE, GROS, NILGES AND READ (CNS),           
REMARK   3                 CORNILESCU, DELAGLIO AND BAX (TALOS)                 
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2KNY COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-SEP-09.                  
REMARK 100 THE RCSB ID CODE IS RCSB101355.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298; 298                           
REMARK 210  PH                             : 7.45; 7.45                         
REMARK 210  IONIC STRENGTH                 : 0.15; 0.05                         
REMARK 210  PRESSURE                       : AMBIENT; AMBIENT                   
REMARK 210  SAMPLE CONTENTS                : 20 MM [U-99% 2H] HEPES-1, 50 MM    
REMARK 210                                   SODIUM CHLORIDE-2, 3 MM SODIUM     
REMARK 210                                   AZIDE-3, 5 MM CALCIUM ION-4, 0.8   
REMARK 210                                   MM [U-99% 13C; U-99% 15N] ENTITY_  
REMARK 210                                   1-5, 90% H2O/10% D2O; 20 MM [U-    
REMARK 210                                   99% 2H] HEPES-6, 50 MM SODIUM      
REMARK 210                                   CHLORIDE-7, 3 MM SODIUM AZIDE-8,   
REMARK 210                                   5 MM CALCIUM ION-9, 0.8 MM [U-99%  
REMARK 210                                   13C; U-99% 15N] ENTITY_1-10, 100%  
REMARK 210                                   D2O; 20 MM [U-99% 2H] HEPES-11,    
REMARK 210                                   50 MM SODIUM CHLORIDE-12, 3 MM     
REMARK 210                                   SODIUM AZIDE-13, 5 MM CALCIUM ION  
REMARK 210                                   -14, 0.8 MM [U-99% 15N] ENTITY_1-  
REMARK 210                                   15, 90% H2O/10% D2O; 20 MM [U-99%  
REMARK 210                                   2H] HEPES-16, 150 MM SODIUM        
REMARK 210                                   CHLORIDE-17, 3 MM SODIUM AZIDE-    
REMARK 210                                   18, 2 MM [U-99% 2H] EDTA-19, 0.5   
REMARK 210                                   MM [U-99% 15N] ENTITY_2-20, 90%    
REMARK 210                                   H2O/10% D2O; 20 MM [U-99% 2H]      
REMARK 210                                   HEPES-21, 150 MM SODIUM CHLORIDE-  
REMARK 210                                   22, 3 MM SODIUM AZIDE-23, 2 MM [U  
REMARK 210                                   -99% 2H] EDTA-24, 0.5 MM [U-99%    
REMARK 210                                   13C; U-99% 15N] ENTITY_2-25, 90%   
REMARK 210                                   H2O/10% D2O                        
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 2D 1H-13C HSQC;    
REMARK 210                                   3D CBCA(CO)NH; 3D C(CO)NH; 3D      
REMARK 210                                   HNCO; 3D HCCH-TOCSY; 3D 1H-15N     
REMARK 210                                   NOESY; 3D 1H-13C NOESY; 3D HCCH-   
REMARK 210                                   COSY                               
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : AZARA 2.7, ARIA 2.2, CNS 1.2,      
REMARK 210                                   NMRPIPE, SPARKY 3.113              
REMARK 210   METHOD USED                   : DGSA-DISTANCE GEOMETRY SIMULATED   
REMARK 210                                   ANNEALING                          
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 328                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LEAST          
REMARK 210                                   RESTRAINT VIOLATIONS               
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 9                   
REMARK 210                                                                      
REMARK 210 REMARK: NULL                                                         
REMARK 215                                                                      
REMARK 215 NMR STUDY                                                            
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION           
REMARK 215 NMR DATA.  PROTEIN DATA BANK CONVENTIONS REQUIRE THAT                
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON              
REMARK 215 THESE RECORDS ARE MEANINGLESS.                                       
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500  1 SER A   2      -81.00   -103.04                                   
REMARK 500  1 PRO A   9     -153.38    -56.62                                   
REMARK 500  1 SER A  10       89.42    -50.38                                   
REMARK 500  1 CYS A  14      108.22    -55.15                                   
REMARK 500  1 LEU A  26      -78.64    -39.46                                   
REMARK 500  1 CYS A  27       34.92    -92.31                                   
REMARK 500  1 ASP A  30      109.70   -168.76                                   
REMARK 500  1 LYS A  31       91.69    -54.96                                   
REMARK 500  1 TYR A  47      -35.87   -177.36                                   
REMARK 500  1 ASN A  48      107.67     67.89                                   
REMARK 500  1 SER A  49      -66.93     67.58                                   
REMARK 500  1 SER A  52      -88.72     51.37                                   
REMARK 500  1 SER A  54     -165.55   -176.35                                   
REMARK 500  1 LEU A 141      -67.64   -136.00                                   
REMARK 500  1 ARG A 145       89.32   -175.59                                   
REMARK 500  1 LYS A 146      -85.04   -142.43                                   
REMARK 500  1 ARG A 147       39.69    177.56                                   
REMARK 500  2 GLU A   3       86.62   -179.48                                   
REMARK 500  2 LYS A   5       55.70     74.00                                   
REMARK 500  2 THR A   6      -62.93     68.02                                   
REMARK 500  2 LEU A  26      -70.47    -42.70                                   
REMARK 500  2 CYS A  27       47.65   -104.92                                   
REMARK 500  2 TYR A  47     -174.83   -178.13                                   
REMARK 500  2 ASN A  48      133.60    115.88                                   
REMARK 500  2 SER A  49      -37.21    178.39                                   
REMARK 500  2 SER A  52      -80.16    -68.12                                   
REMARK 500  2 SER A  56      -70.86   -114.76                                   
REMARK 500  2 LEU A 133      -73.72    -63.32                                   
REMARK 500  2 LEU A 141      -44.29   -138.39                                   
REMARK 500  2 ARG A 147     -164.51    -57.65                                   
REMARK 500  2 LEU A 148      -50.08     84.02                                   
REMARK 500  3 SER A   2      146.25   -176.97                                   
REMARK 500  3 GLU A   3       79.08   -164.35                                   
REMARK 500  3 LYS A   5      -87.94     74.00                                   
REMARK 500  3 THR A   6      177.72    165.40                                   
REMARK 500  3 CYS A   7       31.83   -151.44                                   
REMARK 500  3 PRO A   9     -162.20    -63.18                                   
REMARK 500  3 SER A  10       90.85    -48.21                                   
REMARK 500  3 HIS A  18       30.46    -92.66                                   
REMARK 500  3 CYS A  27       44.22   -100.60                                   
REMARK 500  3 ASN A  48     -141.54    178.20                                   
REMARK 500  3 SER A  49      -72.82     67.81                                   
REMARK 500  3 SER A  54       72.74     55.45                                   
REMARK 500  3 SER A  56      -70.16    -82.71                                   
REMARK 500  3 LEU A 141      -60.34   -136.04                                   
REMARK 500  3 ARG A 142      -74.00    -31.00                                   
REMARK 500  3 ARG A 145      -77.38   -168.70                                   
REMARK 500  3 LYS A 146     -167.33     65.06                                   
REMARK 500  3 LEU A 148      -87.29    -96.04                                   
REMARK 500  4 SER A   2      -68.95    -98.69                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     334 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                           1  CA A  81  CA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 TRP A  25   O                                                      
REMARK 620 2 ASP A  28   OD2  75.6                                              
REMARK 620 3 ASP A  30   O   121.7  98.4                                        
REMARK 620 4 ASP A  32   OD2 131.9  90.0 105.6                                  
REMARK 620 5 GLU A  39   OE1  64.5  98.4  59.1 163.3                            
REMARK 620 6 ASP A  38   OD1  52.3 127.1 101.0 129.9  54.1                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA A 81                   
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 16483   RELATED DB: BMRB                                 
DBREF  2KNY A    3    50  UNP    Q07954   LRP1_HUMAN    2770   2817             
DBREF  2KNY A  129   149  UNP    P02649   APOE_HUMAN     147    167             
SEQADV 2KNY GLY A    1  UNP  Q07954              LINKER                         
SEQADV 2KNY SER A    2  UNP  Q07954              LINKER                         
SEQADV 2KNY LYS A    2A UNP  Q07954              LINKER                         
SEQADV 2KNY LEU A    2B UNP  Q07954              LINKER                         
SEQADV 2KNY GLY A   51  UNP  Q07954              LINKER                         
SEQADV 2KNY SER A   52  UNP  Q07954              LINKER                         
SEQADV 2KNY GLY A   53  UNP  Q07954              LINKER                         
SEQADV 2KNY SER A   54  UNP  Q07954              LINKER                         
SEQADV 2KNY GLY A   55  UNP  Q07954              LINKER                         
SEQADV 2KNY SER A   56  UNP  Q07954              LINKER                         
SEQADV 2KNY GLY A   57  UNP  Q07954              LINKER                         
SEQRES   1 A   80  GLY SER LYS LEU GLU GLY LYS THR CYS GLY PRO SER SER          
SEQRES   2 A   80  PHE SER CYS PRO GLY THR HIS VAL CYS VAL PRO GLU ARG          
SEQRES   3 A   80  TRP LEU CYS ASP GLY ASP LYS ASP CYS ALA ASP GLY ALA          
SEQRES   4 A   80  ASP GLU SER ILE ALA ALA GLY CYS LEU TYR ASN SER THR          
SEQRES   5 A   80  GLY SER GLY SER GLY SER GLY SER THR GLU GLU LEU ARG          
SEQRES   6 A   80  VAL ARG LEU ALA SER HIS LEU ARG LYS LEU ARG LYS ARG          
SEQRES   7 A   80  LEU LEU                                                      
HET     CA  A  81       1                                                       
HETNAM      CA CALCIUM ION                                                      
FORMUL   2   CA    CA 2+                                                        
HELIX    1   1 GLU A   23  CYS A   27  1                                   5    
HELIX    2   2 SER A   40  GLY A   44  5                                   5    
HELIX    3   3 GLY A   57  LEU A  137  1                                  10    
SHEET    1   A 2 SER A  11  SER A  13  0                                        
SHEET    2   A 2 CYS A  20  PRO A  22 -1  O  VAL A  21   N  PHE A  12           
SSBOND   1 CYS A    7    CYS A   20                          1555   1555  2.03  
SSBOND   2 CYS A   14    CYS A   33                          1555   1555  2.03  
SSBOND   3 CYS A   27    CYS A   45                          1555   1555  2.03  
LINK         O   TRP A  25                CA    CA A  81     1555   1555  2.65  
LINK         OD2 ASP A  28                CA    CA A  81     1555   1555  2.77  
LINK         O   ASP A  30                CA    CA A  81     1555   1555  2.64  
LINK         OD2 ASP A  32                CA    CA A  81     1555   1555  2.75  
LINK         OE1 GLU A  39                CA    CA A  81     1555   1555  2.99  
LINK         OD1 ASP A  38                CA    CA A  81     1555   1555  2.72  
SITE     1 AC1  6 TRP A  25  ASP A  28  ASP A  30  ASP A  32                    
SITE     2 AC1  6 ASP A  38  GLU A  39                                          
CRYST1    1.000    1.000    1.000  90.00  90.00  90.00 P 1           1          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      1.000000  0.000000  0.000000        0.00000                         
SCALE2      0.000000  1.000000  0.000000        0.00000                         
SCALE3      0.000000  0.000000  1.000000        0.00000                         
MODEL        1                                                                  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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