Header list of 1in1.pdb file
Complete list - b 23 2 Bytes
HEADER LIGASE 11-MAY-01 1IN1 TITLE NMR STRUCTURE OF HUMAN DNA LIGASE IIIALPHA BRCT DOMAIN COMPND MOL_ID: 1; COMPND 2 MOLECULE: DNA LIGASE III; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: BRCT DOMAIN; COMPND 5 SYNONYM: POLYDEOXYRIBONUCLEOTIDE SYNTHASE [ATP]; COMPND 6 EC: 6.5.1.1; COMPND 7 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: BL21(DE3) KEYWDS PARALLEL BETA SHEET, LIGASE EXPDTA SOLUTION NMR NUMMDL 20 AUTHOR V.V.KRISHNAN,K.H.THORNTON,M.P.THELEN,M.COSMAN REVDAT 5 23-FEB-22 1IN1 1 REMARK SEQADV REVDAT 4 24-FEB-09 1IN1 1 VERSN REVDAT 3 01-APR-03 1IN1 1 JRNL REVDAT 2 09-NOV-01 1IN1 1 JRNL REVDAT 1 25-MAY-01 1IN1 0 JRNL AUTH V.V.KRISHNAN,K.H.THORNTON,M.P.THELEN,M.COSMAN JRNL TITL SOLUTION STRUCTURE AND BACKBONE DYNAMICS OF THE HUMAN DNA JRNL TITL 2 LIGASE IIIALPHA BRCT DOMAIN JRNL REF BIOCHEMISTRY V. 40 13158 2001 JRNL REFN ISSN 0006-2960 JRNL PMID 11683624 JRNL DOI 10.1021/BI010979G REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH M.COSMAN,V.V.KRISHNAN,K.H.THORNTON,M.P.THELEN REMARK 1 TITL EXPRESSION, PURIFICATION, AND BIOPHYSICAL CHARACTERIZATION REMARK 1 TITL 2 OF THE BRCT DOMAIN OF HUMAN DNA LIGASE III ALPHA REMARK 1 REF PROTEIN EXPR.PURIF. V. 21 401 2001 REMARK 1 REFN ISSN 1046-5928 REMARK 1 DOI 10.1006/PREP.2001.1391 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : FELIX 2.3, DYANA 1.5 REMARK 3 AUTHORS : MSI INC. (FELIX), WUTHRICH ET AL. (DYANA) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REMARK 3 THE STRUCTURES ARE BASED ON A TOTAL OF 1072 RESTRAINTS, 979 NOE- REMARK 3 DERIVED REMARK 3 DISTANCE CONSTRAINTS, 25 DIHEDRAL ANGLE RESTRAINTS, 54 H BOND REMARK 3 RESTRAINTS REMARK 3 FROM HYDROGEN BONDS REMARK 4 REMARK 4 1IN1 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-MAY-01. REMARK 100 THE DEPOSITION ID IS D_1000013419. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 288 REMARK 210 PH : 6.6 REMARK 210 IONIC STRENGTH : 0.4-1.0 MM REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 50 MM NAH2PO4, 150 MM NACL, 25 REMARK 210 MM D10-DTT REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 3D_13C REMARK 210 -SEPARATED_NOESY; 3D_15N- REMARK 210 SEPARATED_NOESY; HNHA; DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NMRPIPE, DYANA 1.5 REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED REMARK 210 ANNEALING, TORSION ANGLE DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 299 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST REMARK 210 RESTRAINT VIOLATIONS, TARGET REMARK 210 FUNCTION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THE STRUCTURES WERE DETERMINED USING TRIPLE-RESONANCE NMR REMARK 210 SPECTROSCOPY 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 LYS A 845 HE1 TYR A 871 0.56 REMARK 500 CD ARG A 855 HB THR A 889 0.64 REMARK 500 HG2 ARG A 855 CG2 THR A 889 0.71 REMARK 500 HA PHE A 851 HD11 LEU A 918 0.73 REMARK 500 HG22 VAL A 846 HH TYR A 871 0.77 REMARK 500 HD11 ILE A 850 HA ILE A 913 0.86 REMARK 500 HD21 LEU A 858 HB3 LEU A 868 0.88 REMARK 500 HG11 VAL A 854 HH2 TRP A 908 0.90 REMARK 500 HG2 ARG A 855 HG21 THR A 889 0.91 REMARK 500 HG21 ILE A 850 H ILE A 913 0.92 REMARK 500 O ARG A 855 H HIS A 890 0.92 REMARK 500 HG21 VAL A 854 HG LEU A 918 0.94 REMARK 500 HD13 ILE A 850 HG13 ILE A 913 1.01 REMARK 500 OH TYR A 871 HD11 ILE A 913 1.01 REMARK 500 O MET A 885 H ALA A 888 1.01 REMARK 500 HG3 ARG A 855 H THR A 889 1.05 REMARK 500 HG23 ILE A 850 HA ILE A 913 1.06 REMARK 500 H ARG A 855 HG23 THR A 889 1.07 REMARK 500 HD13 LEU A 847 HE1 PHE A 875 1.08 REMARK 500 HG23 ILE A 850 CA ILE A 913 1.09 REMARK 500 HD21 LEU A 856 HD12 LEU A 892 1.09 REMARK 500 HD21 LEU A 841 HA LYS A 845 1.10 REMARK 500 HG21 ILE A 850 N ILE A 913 1.11 REMARK 500 SD MET A 885 HB2 LYS A 897 1.11 REMARK 500 HD2 ARG A 855 HB THR A 889 1.13 REMARK 500 HE1 PHE A 851 HA ILE A 909 1.13 REMARK 500 O ILE A 850 H THR A 852 1.14 REMARK 500 O ARG A 895 H ASN A 898 1.15 REMARK 500 H LEU A 847 HE1 TYR A 871 1.15 REMARK 500 HG22 VAL A 846 OH TYR A 871 1.18 REMARK 500 O LYS A 845 H LEU A 847 1.20 REMARK 500 HZ1 LYS A 845 HB3 ARG A 867 1.21 REMARK 500 OD1 ASP A 849 HD2 ARG A 916 1.23 REMARK 500 O PHE A 851 H VAL A 854 1.23 REMARK 500 CD1 ILE A 850 HA ILE A 913 1.23 REMARK 500 O GLN A 881 H ASP A 884 1.24 REMARK 500 H TYR A 857 HA VAL A 891 1.25 REMARK 500 HD11 LEU A 847 HE1 TYR A 871 1.27 REMARK 500 HG2 ARG A 855 CB THR A 889 1.29 REMARK 500 HG23 ILE A 850 N ILE A 913 1.29 REMARK 500 NE ARG A 855 HB THR A 889 1.30 REMARK 500 C LYS A 845 HD21 LEU A 847 1.31 REMARK 500 HD2 TYR A 857 HZ2 LYS A 897 1.33 REMARK 500 O PHE A 872 H PHE A 875 1.33 REMARK 500 CD2 TYR A 871 HZ PHE A 875 1.34 REMARK 500 CE2 TYR A 871 HZ PHE A 875 1.36 REMARK 500 CG2 VAL A 854 HG LEU A 918 1.37 REMARK 500 CG2 ILE A 850 N ILE A 913 1.39 REMARK 500 HD11 ILE A 850 CA ILE A 913 1.39 REMARK 500 O LYS A 845 HD21 LEU A 847 1.40 REMARK 500 REMARK 500 THIS ENTRY HAS 2010 CLOSE CONTACTS 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 SER A 836 -79.82 -108.92 REMARK 500 1 THR A 840 -77.12 -122.89 REMARK 500 1 LEU A 841 0.29 -62.62 REMARK 500 1 THR A 844 -60.38 65.80 REMARK 500 1 LYS A 845 -11.70 -163.59 REMARK 500 1 VAL A 846 -57.96 37.42 REMARK 500 1 LEU A 847 -81.06 59.93 REMARK 500 1 LEU A 848 165.72 70.97 REMARK 500 1 ILE A 850 -99.76 -79.34 REMARK 500 1 PHE A 851 31.86 -53.00 REMARK 500 1 THR A 852 104.54 -39.33 REMARK 500 1 SER A 866 -76.56 -27.62 REMARK 500 1 ARG A 869 -89.20 -68.14 REMARK 500 1 TYR A 871 -76.07 -38.62 REMARK 500 1 PHE A 872 -94.49 -38.02 REMARK 500 1 VAL A 873 -39.45 -29.14 REMARK 500 1 ASP A 876 9.88 149.50 REMARK 500 1 GLU A 882 -71.10 -26.21 REMARK 500 1 PHE A 883 12.96 -63.24 REMARK 500 1 MET A 885 -35.95 -146.81 REMARK 500 1 THR A 886 -51.72 -8.75 REMARK 500 1 ALA A 888 179.03 -45.44 REMARK 500 1 SER A 894 166.25 84.50 REMARK 500 1 ARG A 895 -33.56 -144.80 REMARK 500 1 ASP A 896 -76.70 -13.61 REMARK 500 1 LYS A 897 -33.71 -32.41 REMARK 500 1 ALA A 901 -155.39 -91.34 REMARK 500 1 SER A 905 -168.09 -129.30 REMARK 500 1 CYS A 912 -72.92 -73.63 REMARK 500 1 ARG A 916 13.97 53.28 REMARK 500 1 VAL A 919 -160.60 -101.33 REMARK 500 2 SER A 836 -60.94 -94.74 REMARK 500 2 CYS A 842 -6.91 -53.97 REMARK 500 2 GLN A 843 68.32 -116.34 REMARK 500 2 THR A 844 -71.17 67.30 REMARK 500 2 LYS A 845 -1.33 -156.00 REMARK 500 2 VAL A 846 119.17 41.69 REMARK 500 2 LEU A 847 74.27 -150.41 REMARK 500 2 ASP A 849 47.36 -77.62 REMARK 500 2 ILE A 850 -92.17 -70.61 REMARK 500 2 PHE A 851 25.37 -58.27 REMARK 500 2 THR A 852 107.94 -39.79 REMARK 500 2 SER A 866 -80.39 -27.30 REMARK 500 2 ARG A 869 -83.12 -62.66 REMARK 500 2 PHE A 872 -93.02 -49.00 REMARK 500 2 VAL A 873 -35.47 -30.57 REMARK 500 2 ASP A 876 7.93 142.96 REMARK 500 2 GLU A 882 -70.55 -26.55 REMARK 500 2 PHE A 883 12.41 -64.61 REMARK 500 2 MET A 885 -35.71 -145.13 REMARK 500 REMARK 500 THIS ENTRY HAS 610 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL DBREF 1IN1 A 835 922 UNP P49916 DNL3_HUMAN 835 922 SEQADV 1IN1 GLY A 835 UNP P49916 LYS 835 CLONING ARTIFACT SEQADV 1IN1 SER A 836 UNP P49916 ALA 836 CLONING ARTIFACT SEQRES 1 A 88 GLY SER ALA ASP GLU THR LEU CYS GLN THR LYS VAL LEU SEQRES 2 A 88 LEU ASP ILE PHE THR GLY VAL ARG LEU TYR LEU PRO PRO SEQRES 3 A 88 SER THR PRO ASP PHE SER ARG LEU ARG ARG TYR PHE VAL SEQRES 4 A 88 ALA PHE ASP GLY ASP LEU VAL GLN GLU PHE ASP MET THR SEQRES 5 A 88 SER ALA THR HIS VAL LEU GLY SER ARG ASP LYS ASN PRO SEQRES 6 A 88 ALA ALA GLN GLN VAL SER PRO GLU TRP ILE TRP ALA CYS SEQRES 7 A 88 ILE ARG LYS ARG ARG LEU VAL ALA PRO CYS HELIX 1 1 SER A 836 THR A 840 5 5 HELIX 2 2 ASP A 864 ASP A 876 1 13 HELIX 3 3 SER A 905 LYS A 915 1 11 SHEET 1 A 2 VAL A 891 LEU A 892 0 SHEET 2 A 2 GLN A 903 VAL A 904 1 N VAL A 904 O VAL A 891 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 - b 23 2 Bytes