HEADER    LYASE                                   03-DEC-15   XXXX              
TITLE     THE STRUCTURE OF KDGF FROM HALOMONAS SP.                              
KEYWDS    LYASE, KDGF, PECTIN, ALGINATE, URONATE SUGAR METABOLISM, CUPIN        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.K.HOBBS, S.M.LEE, M.ROBB, F.HOF, C.BARR, K.T.ABE, J.H.HEHEMANN,     
AUTHOR   2 R.MCLEAN, D.W.ABBOTT, A.B.BORASTON                                   
JRNL        AUTH   J.K.HOBBS, S.M.LEE, M.ROBB, F.HOF, C.BARR, K.T.ABE,          
JRNL        AUTH 2 J.HEHEMANN, R.MCLEAN, D.W.ABBOTT, A.B.BORASTON               
JRNL        TITL   KDGF, THE MISSING LINK IN THE MICROBIAL METABOLISM OF        
JRNL        TITL 2 URONATE SUGARS FROM PECTIN AND ALGINATE.                     
JRNL        REF    PROC.NATL.ACAD.SCI.USA        V. 113  6188 2016              
JRNL        REFN   ASTM PNASA6  US ISSN 0027-8424                               
JRNL        PMID   27185956                                                     
JRNL        DOI    10.1073/PNAS.1524214113                                      
SEQRES   1 A  114  MET ASN THR GLY SER PHE PHE ILE ASN HIS GLU HIS ASP          
SEQRES   2 A  114  TRP GLN ASP VAL GLU PRO GLY ILE GLN ARG LYS ILE VAL          
SEQRES   3 A  114  ALA HIS THR PRO ASP LEU MET ALA VAL CYS VAL LYS PHE          
SEQRES   4 A  114  ASP ARG GLY ALA VAL GLY THR PRO HIS GLN HIS GLU ARG          
SEQRES   5 A  114  HIS ASP GLN ILE GLY TYR VAL VAL GLN GLY ALA PHE GLU          
SEQRES   6 A  114  VAL GLU LEU GLU GLY GLU LYS ARG ARG LEU SER PRO GLY          
SEQRES   7 A  114  ASP ALA PHE VAL ALA PRO HIS HIS THR MET HIS GLY ALA          
SEQRES   8 A  114  VAL ALA LEU GLU PRO ASP SER LEU VAL ILE ASP LEU PHE          
SEQRES   9 A  114  SER PRO ARG ARG ASP ASP MET LEU LYS SER                      
SEQRES   1 B  114  MET ASN THR GLY SER PHE PHE ILE ASN ASP GLU HIS ASP          
SEQRES   2 B  114  TRP GLN ASP VAL GLU PRO GLY ILE GLN ARG LYS ILE VAL          
SEQRES   3 B  114  ALA HIS THR PRO ASP LEU MET ALA VAL CYS VAL LYS PHE          
SEQRES   4 B  114  ASP ARG GLY ALA VAL GLY THR PRO HIS GLN HIS GLU ARG          
SEQRES   5 B  114  HIS ASP GLN ILE GLY TYR VAL VAL GLN GLY ALA PHE GLU          
SEQRES   6 B  114  VAL GLU LEU GLU GLY GLU LYS ARG ARG LEU SER PRO GLY          
SEQRES   7 B  114  ASP ALA PHE VAL ALA PRO HIS HIS THR MET HIS GLY ALA          
SEQRES   8 B  114  VAL ALA LEU GLU PRO ASP SER LEU VAL ILE ASP LEU PHE          
SEQRES   9 B  114  SER PRO ARG ARG ASP ASP MET LEU LYS SER                      
SEQRES   1 C  114  MET ASN THR GLY SER PHE PHE ILE ASN ASP GLU HIS ASP          
SEQRES   2 C  114  TRP GLN ASP VAL GLU PRO GLY ILE GLN ARG LYS ILE VAL          
SEQRES   3 C  114  ALA HIS THR PRO ASP LEU MET ALA VAL CYS VAL LYS PHE          
SEQRES   4 C  114  ASP ARG GLY ALA VAL GLY THR PRO HIS GLN HIS GLU ARG          
SEQRES   5 C  114  HIS ASP GLN ILE GLY TYR VAL VAL GLN GLY ALA PHE GLU          
SEQRES   6 C  114  VAL GLU LEU GLU GLY GLU LYS ARG ARG LEU SER PRO GLY          
SEQRES   7 C  114  ASP ALA PHE VAL ALA PRO HIS HIS THR MET HIS GLY ALA          
SEQRES   8 C  114  VAL ALA LEU GLU PRO ASP SER LEU VAL ILE ASP LEU PHE          
SEQRES   9 C  114  SER PRO ARG ARG ASP ASP MET LEU LYS SER                      
SEQRES   1 D  114  MET ASN THR GLY SER PHE PHE ILE ASN ASP GLU HIS ASP          
SEQRES   2 D  114  TRP GLN ASP VAL GLU PRO GLY ILE GLN ARG LYS ILE VAL          
SEQRES   3 D  114  ALA HIS THR PRO ASP LEU MET ALA VAL CYS VAL LYS PHE          
SEQRES   4 D  114  ASP ARG GLY ALA VAL GLY THR PRO HIS GLN HIS GLU ARG          
SEQRES   5 D  114  HIS ASP GLN ILE GLY TYR VAL VAL GLN GLY ALA PHE GLU          
SEQRES   6 D  114  VAL GLU LEU GLU GLY GLU LYS ARG ARG LEU SER PRO GLY          
SEQRES   7 D  114  ASP ALA PHE VAL ALA PRO HIS HIS THR MET HIS GLY ALA          
SEQRES   8 D  114  VAL ALA LEU GLU PRO ASP SER LEU VAL ILE ASP LEU PHE          
SEQRES   9 D  114  SER PRO ARG ARG ASP ASP MET LEU LYS SER                      
SEQRES   1 H    6  HIS HIS HIS HIS HIS HIS                                      
HETNAM      NI NICKEL (II) ION                                                  
HETNAM     FLC CITRATE ANION                                                    
FORMUL   6   NI    5(NI 2+)                                                     
FORMUL   7  FLC    4(C6 H5 O7 3-)                                               
FORMUL  15  HOH   *281(H2 O)                                                    
HELIX    1   1 ILE A    8  HIS A   12  5                                   5    
HELIX    2   2 ARG A  108  LEU A  112  5                                   5    
HELIX    3   3 ILE B    8  HIS B   12  5                                   5    
HELIX    4   4 ARG B  108  LEU B  112  5                                   5    
HELIX    5   5 ILE C    8  HIS C   12  5                                   5    
HELIX    6   6 ARG C  108  LEU C  112  5                                   5    
HELIX    7   7 ILE D    8  HIS D   12  5                                   5    
HELIX    8   8 ARG D  108  LEU D  112  5                                   5    
SHEET    1  AA 7 SER A   5  PHE A   7  0                                        
SHEET    2  AA 7 ALA B  80  ALA B  83 -1  O  ALA B  80   N  PHE A   7           
SHEET    3  AA 7 ASP B  54  GLN B  61 -1  O  GLN B  55   N  ALA B  83           
SHEET    4  AA 7 SER B  98  SER B 105 -1  O  LEU B  99   N  VAL B  60           
SHEET    5  AA 7 LEU B  32  PHE B  39 -1  O  MET B  33   N  PHE B 104           
SHEET    6  AA 7 ILE B  21  THR B  29 -1  O  GLN B  22   N  LYS B  38           
SHEET    7  AA 7 GLN B  15  GLU B  18 -1  O  GLN B  15   N  ARG B  23           
SHEET    1  AB 7 GLN A  15  GLU A  18  0                                        
SHEET    2  AB 7 ILE A  21  THR A  29 -1  O  ILE A  21   N  VAL A  17           
SHEET    3  AB 7 LEU A  32  PHE A  39 -1  O  LEU A  32   N  THR A  29           
SHEET    4  AB 7 SER A  98  SER A 105 -1  O  SER A  98   N  PHE A  39           
SHEET    5  AB 7 ASP A  54  GLN A  61 -1  O  ASP A  54   N  SER A 105           
SHEET    6  AB 7 ALA A  80  ALA A  83 -1  O  PHE A  81   N  GLY A  57           
SHEET    7  AB 7 SER B   5  PHE B   7 -1  O  SER B   5   N  VAL A  82           
SHEET    1  AC 4 VAL A  44  HIS A  48  0                                        
SHEET    2  AC 4 HIS A  89  ALA A  93 -1  O  HIS A  89   N  HIS A  48           
SHEET    3  AC 4 PHE A  64  LEU A  68 -1  O  GLU A  65   N  VAL A  92           
SHEET    4  AC 4 GLU A  71  LEU A  75 -1  O  GLU A  71   N  LEU A  68           
SHEET    1  BA 4 VAL B  44  HIS B  48  0                                        
SHEET    2  BA 4 HIS B  89  ALA B  93 -1  O  HIS B  89   N  HIS B  48           
SHEET    3  BA 4 PHE B  64  LEU B  68 -1  O  GLU B  65   N  VAL B  92           
SHEET    4  BA 4 GLU B  71  LEU B  75 -1  O  GLU B  71   N  LEU B  68           
SHEET    1  CA 7 PHE C   6  PHE C   7  0                                        
SHEET    2  CA 7 ALA D  80  ALA D  83 -1  O  ALA D  80   N  PHE C   7           
SHEET    3  CA 7 ASP D  54  GLN D  61 -1  O  GLN D  55   N  ALA D  83           
SHEET    4  CA 7 SER D  98  SER D 105 -1  O  LEU D  99   N  VAL D  60           
SHEET    5  CA 7 LEU D  32  PHE D  39 -1  O  MET D  33   N  PHE D 104           
SHEET    6  CA 7 ILE D  21  THR D  29 -1  O  GLN D  22   N  LYS D  38           
SHEET    7  CA 7 GLN D  15  GLU D  18 -1  O  GLN D  15   N  ARG D  23           
SHEET    1  CB 7 GLN C  15  GLU C  18  0                                        
SHEET    2  CB 7 ILE C  21  THR C  29 -1  O  ILE C  21   N  VAL C  17           
SHEET    3  CB 7 LEU C  32  PHE C  39 -1  O  LEU C  32   N  THR C  29           
SHEET    4  CB 7 SER C  98  SER C 105 -1  O  SER C  98   N  PHE C  39           
SHEET    5  CB 7 ASP C  54  GLN C  61 -1  O  ASP C  54   N  SER C 105           
SHEET    6  CB 7 ALA C  80  ALA C  83 -1  O  PHE C  81   N  GLY C  57           
SHEET    7  CB 7 PHE D   6  PHE D   7 -1  O  PHE D   7   N  ALA C  80           
SHEET    1  CC 4 VAL C  44  HIS C  48  0                                        
SHEET    2  CC 4 HIS C  89  ALA C  93 -1  O  HIS C  89   N  HIS C  48           
SHEET    3  CC 4 PHE C  64  LEU C  68 -1  O  GLU C  65   N  VAL C  92           
SHEET    4  CC 4 GLU C  71  LEU C  75 -1  O  GLU C  71   N  LEU C  68           
SHEET    1  DA 4 VAL D  44  HIS D  48  0                                        
SHEET    2  DA 4 HIS D  89  ALA D  93 -1  O  HIS D  89   N  HIS D  48           
SHEET    3  DA 4 PHE D  64  LEU D  68 -1  O  GLU D  65   N  VAL D  92           
SHEET    4  DA 4 GLU D  71  LEU D  75 -1  O  GLU D  71   N  LEU D  68           
LINK        NI    NI A1113                 CGC FLC A1114     1555   1555  2.42  
LINK        NI    NI A1113                 OG1 FLC A1114     1555   1555  2.05  
LINK        NI    NI A1113                 OG2 FLC A1114     1555   1555  2.23  
LINK        NI    NI A1113                 NE2 HIS A  48     1555   1555  2.15  
LINK        NI    NI A1113                 NE2 HIS A  50     1555   1555  2.05  
LINK        NI    NI A1113                 OE1 GLN A  55     1555   1555  2.14  
LINK        NI    NI A1113                 NE2 HIS A  89     1555   1555  2.12  
LINK        NI    NI B1113                 CGC FLC B1114     1555   1555  2.43  
LINK        NI    NI B1113                 OG1 FLC B1114     1555   1555  2.02  
LINK        NI    NI B1113                 OG2 FLC B1114     1555   1555  2.30  
LINK        NI    NI B1113                 NE2 HIS B  50     1555   1555  2.08  
LINK        NI    NI B1113                 OE1 GLN B  55     1555   1555  2.19  
LINK        NI    NI B1113                 NE2 HIS B  48     1555   1555  2.19  
LINK        NI    NI B1113                 NE2 HIS B  89     1555   1555  2.10  
LINK        NI    NI C1114                 NE2 HIS C  48     1555   1555  2.26  
LINK        NI    NI C1114                 NE2 HIS C  50     1555   1555  2.08  
LINK        NI    NI C1114                 NE2 HIS C  89     1555   1555  2.15  
LINK        NI    NI C1114                 OE1 GLN C  55     1555   1555  2.13  
LINK        NI    NI C1114                 OG2 FLC C1115     1555   1555  2.15  
LINK        NI    NI C1114                 OG1 FLC C1115     1555   1555  2.12  
LINK        NI    NI C1114                 CGC FLC C1115     1555   1555  2.39  
LINK        NI    NI D1113                 OE1 GLN D  55     1555   1555  2.18  
LINK        NI    NI D1113                 NE2 HIS D  89     1555   1555  2.17  
LINK        NI    NI D1113                 NE2 HIS D  50     1555   1555  2.13  
LINK        NI    NI D1113                 NE2 HIS D  48     1555   1555  2.25  
LINK        NI    NI D1113                 OG2 FLC D1114     1555   1555  2.42  
LINK        NI    NI D1113                 OG1 FLC D1114     1555   1555  2.01  
LINK        NI    NI D1113                 CGC FLC D1114     1555   1555  2.45  
LINK        NI    NI H1004                 ND1 HIS H   2     1555   1555  2.05  
LINK        NI    NI H1004                 ND1 HIS H   1     1555   1555  1.91  
CISPEP   1 SER A  105    PRO A  106          1        -4.55                     
CISPEP   2 SER B  105    PRO B  106          1        -4.83                     
CISPEP   3 SER C  105    PRO C  106          1        -3.26                     
CISPEP   4 SER D  105    PRO D  106          1        -7.57                     
SITE     1 AC1  5 HIS B  48  HIS B  50  GLN B  55  HIS B  89                    
SITE     2 AC1  5 FLC B1114                                                     
SITE     1 AC2  5 HIS D  48  HIS D  50  GLN D  55  HIS D  89                    
SITE     2 AC2  5 FLC D1114                                                     
SITE     1 AC3  5 HIS A  48  HIS A  50  GLN A  55  HIS A  89                    
SITE     2 AC3  5 FLC A1114                                                     
SITE     1 AC4  5 HIS C  48  HIS C  50  GLN C  55  HIS C  89                    
SITE     2 AC4  5 FLC C1115                                                     
SITE     1 AC5  9 VAL A  17  ARG A  23  HIS A  48  HIS A  50                    
SITE     2 AC5  9 GLN A  55  HIS A  89  ARG A 108  MET A 111                    
SITE     3 AC5  9  NI A1113                                                     
SITE     1 AC6  9 ARG B  23  HIS B  48  HIS B  50  GLN B  55                    
SITE     2 AC6  9 HIS B  89  ARG B 108  MET B 111   NI B1113                    
SITE     3 AC6  9 HOH B2077                                                     
SITE     1 AC7 10 ARG C  23  HIS C  48  HIS C  50  GLN C  55                    
SITE     2 AC7 10 HIS C  89  ARG C 108  MET C 111   NI C1114                    
SITE     3 AC7 10 HOH C2020  HOH C2073                                          
SITE     1 AC8 10 ARG D  23  HIS D  48  HIS D  50  GLN D  55                    
SITE     2 AC8 10 HIS D  89  ARG D 108  MET D 111   NI D1113                    
SITE     3 AC8 10 HOH D2041  HOH D2045                                          
SITE     1 AC9  4 GLU C  69  HIS H   1  HIS H   2  HIS H   3                    
CRYST1  110.934   78.680   68.002  90.00 113.91  90.00 C 1 2 1      12          
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      0.009014  0.000000  0.003997        0.00000                         
SCALE2      0.000000  0.012710  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.016086        0.00000                         
MODEL        1                                                                  
ATOM      1  N   HIS H   1      17.402  42.869   4.925  1.00 38.95           N  
ATOM      2  CA  HIS H   1      17.202  41.903   6.020  1.00 43.92           C  
ATOM      3  C   HIS H   1      17.915  42.017   7.363  1.00 40.51           C  
ATOM      4  O   HIS H   1      19.125  42.173   7.454  1.00 37.33           O  
ATOM      5  CB  HIS H   1      17.269  40.485   5.524  1.00 46.12           C  
ATOM      6  CG  HIS H   1      15.919  39.931   5.272  1.00 45.82           C  
ATOM      7  ND1 HIS H   1      15.071  39.556   6.297  1.00 55.25           N  
ATOM      8  CD2 HIS H   1      15.225  39.778   4.131  1.00 47.24           C  
ATOM      9  CE1 HIS H   1      13.922  39.152   5.793  1.00 49.92           C  
ATOM     10  NE2 HIS H   1      13.985  39.287   4.479  1.00 59.86           N  
ATOM     11  N   HIS H   2      17.087  41.829   8.395  1.00 38.01           N  
ATOM     12  CA  HIS H   2      17.256  42.434   9.701  1.00 36.44           C  
ATOM     13  C   HIS H   2      18.162  41.643  10.595  1.00 38.76           C  
ATOM     14  O   HIS H   2      18.801  42.241  11.449  1.00 40.94           O  
ATOM     15  CB  HIS H   2      15.890  42.642  10.379  1.00 33.79           C  
ATOM     16  CG  HIS H   2      15.182  41.371  10.792  1.00 35.27           C  
ATOM     17  ND1 HIS H   2      14.767  40.405   9.893  1.00 30.95           N  
ATOM     18  CD2 HIS H   2      14.749  40.951  12.007  1.00 34.13           C  
ATOM     19  CE1 HIS H   2      14.145  39.438  10.535  1.00 32.07           C  
ATOM     20  NE2 HIS H   2      14.109  39.749  11.817  1.00 35.13           N  
ATOM     21  N   HIS H   3      18.203  40.320  10.363  1.00 40.09           N  
ATOM     22  CA  HIS H   3      18.870  39.268  11.191  1.00 43.04           C  
ATOM     23  C   HIS H   3      18.008  38.561  12.281  1.00 42.72           C  
ATOM     24  O   HIS H   3      17.741  39.095  13.381  1.00 37.14           O  
ATOM     25  CB  HIS H   3      20.232  39.742  11.685  1.00 42.62           C  
ATOM     26  CG  HIS H   3      21.155  40.110  10.569  1.00 43.69           C  
ATOM     27  ND1 HIS H   3      20.794  40.981   9.556  1.00 43.77           N  
ATOM     28  CD2 HIS H   3      22.410  39.706  10.284  1.00 47.74           C  
ATOM     29  CE1 HIS H   3      21.788  41.105   8.696  1.00 45.58           C  
ATOM     30  NE2 HIS H   3      22.783  40.343   9.114  1.00 56.65           N  
TER      31      HIS H   3                                                      
HETATM   32 NI    NI H1004      15.484  40.370   7.975  1.00 34.66          NI  
HETATM   33  O   HOH H2001      23.361  42.572   9.999  1.00 37.89           O  
HETATM   34  O   HOH H2002      24.678  41.718   8.627  1.00 49.04           O  
ENDMDL                                                                          
MASTER        0    0    0    8   44    0   21    6 3806    5    0   37          
END                                                                             
