Header list of 2djk.pdb file
Complete list - r 9 2 Bytes
HEADER ISOMERASE 04-APR-06 2DJK TITLE SOLUTION STRUCTURE OF THE B' DOMAIN OF THERMOPHILIC FUNGAL PROTEIN TITLE 2 DISULFIDE ISOMERASE COMPND MOL_ID: 1; COMPND 2 MOLECULE: PROTEIN DISULFIDE-ISOMERASE; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: B' DOMAIN; COMPND 5 SYNONYM: PDI; COMPND 6 EC: 5.3.4.1; COMPND 7 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HUMICOLA INSOLENS; SOURCE 3 ORGANISM_TAXID: 34413; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 5 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 6 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PGEX6P-1 KEYWDS THIOREDOXIN FOLD, ISOMERASE EXPDTA SOLUTION NMR NUMMDL 10 AUTHOR K.KATO,Y.YAMAGUCHI REVDAT 3 09-MAR-22 2DJK 1 REMARK SEQADV REVDAT 2 24-FEB-09 2DJK 1 VERSN REVDAT 1 25-APR-06 2DJK 0 SPRSDE 25-APR-06 2DJK 1V52 JRNL AUTH M.NAKANO,A.MAENO,H.SASAKAWA,Y.YAMAGUCHI,J.KIKUCHI,O.ASAMI, JRNL AUTH 2 T.KAJINO,K.KATO JRNL TITL SOLUTION STRUCTURE OF THE B' DOMAIN OF THERMOPHILIC FUNGAL JRNL TITL 2 PROTEIN DISULFIDE ISOMERASE JRNL REF TO BE PUBLISHED JRNL REFN REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : XWINNMR 2.6, CNS 1.1 REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE REMARK 3 -KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,READ,RICE, REMARK 3 SIMONSON,WARREN (CNS) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2DJK COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 07-APR-06. REMARK 100 THE DEPOSITION ID IS D_1000025489. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 310 REMARK 210 PH : 6 REMARK 210 IONIC STRENGTH : 0.16 REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : 1.0MM PROTEIN DISULFIDE REMARK 210 ISOMERASE B' DOMAIN U-15N,13C; REMARK 210 10MM SODIUM PHOSPHATE BUFFER, REMARK 210 100MM KCL, 10MM DITIOTHREITOL; REMARK 210 90% H2O,10% D2O; 1.0MM PROTEIN REMARK 210 DISULFIDE ISOMERASE B' DOMAIN; REMARK 210 10MM SODIUM PHOSPHATE BUFFER, REMARK 210 100MM KCL, 10MM DITIOTHREITOL; REMARK 210 99% D2O; 0.3MM PROTEIN DISULFIDE REMARK 210 ISOMERASE B' DOMAIN U-15N; 10MM REMARK 210 SODIUM PHOSPHATE BUFFER, 10MM REMARK 210 DITIOTHREITOL, 10MG/ML PF1 PHAGE; REMARK 210 90% H2O, 10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_13C-SEPARATED_NOESY; 3D_15N REMARK 210 -SEPARATED_NOESY; 2D NOESY; 1H- REMARK 210 15N HSQC REMARK 210 SPECTROMETER FIELD STRENGTH : 920 MHZ; 800 MHZ REMARK 210 SPECTROMETER MODEL : ECA; DRX REMARK 210 SPECTROMETER MANUFACTURER : JEOL; BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : DELTA 4.3.3, XWINNMR 2.6, SPARKY REMARK 210 3.1, CYANA 2.1 REMARK 210 METHOD USED : DISTANCE GEOMETRY SIMULATED REMARK 210 ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST REMARK 210 ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 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 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 O PHE A 65 H HIS A 68 1.45 REMARK 500 H LEU A 26 O GLN A 85 1.58 REMARK 500 H GLU A 86 O GLN A 91 1.60 REMARK 500 REMARK 500 REMARK: NULL 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 LEU A 3 30.94 -148.41 REMARK 500 1 LEU A 7 -74.98 -146.34 REMARK 500 1 ALA A 31 119.84 -162.95 REMARK 500 1 ASN A 73 -70.97 -177.70 REMARK 500 1 LEU A 74 173.83 -41.43 REMARK 500 1 ASN A 90 32.68 78.08 REMARK 500 1 PHE A 93 75.60 -102.63 REMARK 500 1 GLU A 98 23.64 -157.63 REMARK 500 1 GLU A 100 118.47 159.86 REMARK 500 1 THR A 102 -155.94 -117.14 REMARK 500 1 PHE A 103 -73.65 -89.88 REMARK 500 1 GLU A 104 -34.16 -39.51 REMARK 500 1 LYS A 123 177.72 -48.05 REMARK 500 1 SER A 124 100.86 76.82 REMARK 500 1 GLU A 125 87.86 -150.36 REMARK 500 1 PRO A 128 -158.80 -54.90 REMARK 500 1 GLU A 129 -165.29 79.27 REMARK 500 1 GLU A 132 164.73 58.94 REMARK 500 2 LEU A 3 -65.77 -151.78 REMARK 500 2 SER A 5 -61.29 -179.12 REMARK 500 2 VAL A 54 -37.51 -133.78 REMARK 500 2 ASN A 73 -69.91 178.91 REMARK 500 2 LEU A 74 170.02 -40.31 REMARK 500 2 PHE A 93 71.41 -103.52 REMARK 500 2 GLU A 100 132.22 81.90 REMARK 500 2 THR A 102 -148.17 -113.41 REMARK 500 2 PHE A 103 -70.81 -96.66 REMARK 500 2 SER A 121 -71.25 -105.37 REMARK 500 2 LYS A 123 92.90 33.89 REMARK 500 2 PRO A 128 -169.70 -54.95 REMARK 500 2 GLU A 129 69.92 60.38 REMARK 500 3 LEU A 3 -70.18 -115.69 REMARK 500 3 THR A 15 -39.46 -131.21 REMARK 500 3 ALA A 31 119.07 -160.73 REMARK 500 3 GLU A 35 -50.43 -120.08 REMARK 500 3 ASN A 73 -69.78 -177.36 REMARK 500 3 LEU A 74 178.82 -44.88 REMARK 500 3 ASN A 90 62.19 70.53 REMARK 500 3 PHE A 93 68.70 -104.77 REMARK 500 3 GLU A 98 26.78 -165.12 REMARK 500 3 GLU A 100 98.65 78.31 REMARK 500 3 THR A 102 -151.34 -120.51 REMARK 500 3 PHE A 103 -66.93 -92.43 REMARK 500 3 SER A 121 -117.01 -102.72 REMARK 500 3 LYS A 123 -171.11 170.64 REMARK 500 3 GLU A 129 125.38 -179.51 REMARK 500 3 GLU A 132 -72.59 -177.85 REMARK 500 4 LEU A 3 -58.74 -143.39 REMARK 500 4 SER A 5 63.01 -118.61 REMARK 500 4 LEU A 7 -61.65 -149.86 REMARK 500 REMARK 500 THIS ENTRY HAS 153 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 2DJJ RELATED DB: PDB DBREF 2DJK A 6 133 UNP P55059 PDI_HUMIN 228 355 SEQADV 2DJK GLY A 1 UNP P55059 CLONING ARTIFACT SEQADV 2DJK PRO A 2 UNP P55059 CLONING ARTIFACT SEQADV 2DJK LEU A 3 UNP P55059 CLONING ARTIFACT SEQADV 2DJK GLY A 4 UNP P55059 CLONING ARTIFACT SEQADV 2DJK SER A 5 UNP P55059 CLONING ARTIFACT SEQRES 1 A 133 GLY PRO LEU GLY SER PRO LEU ILE GLY GLU ILE GLY PRO SEQRES 2 A 133 GLU THR TYR SER ASP TYR MET SER ALA GLY ILE PRO LEU SEQRES 3 A 133 ALA TYR ILE PHE ALA GLU THR ALA GLU GLU ARG LYS GLU SEQRES 4 A 133 LEU SER ASP LYS LEU LYS PRO ILE ALA GLU ALA GLN ARG SEQRES 5 A 133 GLY VAL ILE ASN PHE GLY THR ILE ASP ALA LYS ALA PHE SEQRES 6 A 133 GLY ALA HIS ALA GLY ASN LEU ASN LEU LYS THR ASP LYS SEQRES 7 A 133 PHE PRO ALA PHE ALA ILE GLN GLU VAL ALA LYS ASN GLN SEQRES 8 A 133 LYS PHE PRO PHE ASP GLN GLU LYS GLU ILE THR PHE GLU SEQRES 9 A 133 ALA ILE LYS ALA PHE VAL ASP ASP PHE VAL ALA GLY LYS SEQRES 10 A 133 ILE GLU PRO SER ILE LYS SER GLU PRO ILE PRO GLU LYS SEQRES 11 A 133 GLN GLU GLY HELIX 1 1 GLY A 12 ALA A 22 1 11 HELIX 2 2 GLU A 36 ALA A 50 1 15 HELIX 3 3 PHE A 65 ALA A 69 5 5 HELIX 4 4 THR A 102 ALA A 115 1 14 SHEET 1 A 4 GLY A 9 GLU A 10 0 SHEET 2 A 4 ASN A 56 ILE A 60 1 O THR A 59 N GLY A 9 SHEET 3 A 4 LEU A 26 PHE A 30 1 N ALA A 27 O GLY A 58 SHEET 4 A 4 ALA A 81 GLN A 85 -1 O GLN A 85 N LEU A 26 CISPEP 1 PHE A 79 PRO A 80 1 0.75 CISPEP 2 PHE A 79 PRO A 80 2 1.11 CISPEP 3 PHE A 79 PRO A 80 3 0.78 CISPEP 4 PHE A 79 PRO A 80 4 0.40 CISPEP 5 PHE A 79 PRO A 80 5 0.72 CISPEP 6 PHE A 79 PRO A 80 6 0.28 CISPEP 7 PHE A 79 PRO A 80 7 0.70 CISPEP 8 PHE A 79 PRO A 80 8 0.56 CISPEP 9 PHE A 79 PRO A 80 9 0.75 CISPEP 10 PHE A 79 PRO A 80 10 0.92 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
Complete list - r 9 2 Bytes