Header list of 1xn5.pdb file
Complete list - r 25 2 Bytes
HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 04-OCT-04 1XN5 TITLE SOLUTION STRUCTURE OF BACILLUS HALODURANS PROTEIN BH1534: THE TITLE 2 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET BHR29 COMPND MOL_ID: 1; COMPND 2 MOLECULE: BH1534 UNKNOWN CONSERVED PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS HALODURANS; SOURCE 3 ORGANISM_TAXID: 272558; SOURCE 4 STRAIN: C-125; SOURCE 5 GENE: BH1534; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET21 KEYWDS STRUCTURAL GENOMICS, PROTEIN STRUCTURE INITIATIVE, PSI, BACILLUS KEYWDS 2 HALODURANS PROTEIN BH1534, ALPHA + BETA, GFT NMR, NESG, NORTHEAST KEYWDS 3 STRUCTURAL GENOMICS CONSORTIUM, UNKNOWN FUNCTION EXPDTA SOLUTION NMR NUMMDL 20 AUTHOR G.LIU,L.MA,Y.SHEN,T.ACTON,H.S.ATREYA,R.XIAO,G.T.MONTELIONE, AUTHOR 2 T.SZYPERSKI,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) REVDAT 4 13-JUL-11 1XN5 1 VERSN REVDAT 3 24-FEB-09 1XN5 1 VERSN REVDAT 2 25-JAN-05 1XN5 1 AUTHOR KEYWDS REVDAT 1 14-DEC-04 1XN5 0 JRNL AUTH G.LIU,L.MA,Y.SHEN,T.ACTON,H.S.ATREYA,R.XIAO,G.T.MONTELIONE, JRNL AUTH 2 T.SZYPERSKI JRNL TITL SOLUTION STRUCTURE OF BACILLUS HALODURANS PROTEIN BH1534: JRNL TITL 2 THE NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET BHR29 JRNL REF TO BE PUBLISHED JRNL REFN REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DYANA 1.5 REMARK 3 AUTHORS : GUENTERT, P. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1XN5 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 05-OCT-04. REMARK 100 THE RCSB ID CODE IS RCSB030539. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 6.5 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : 1ATM REMARK 210 SAMPLE CONTENTS : 0.81 MM, NMR BUFFER 6.5 -- 5% REMARK 210 D2O, 0.02% NAN3, 10MM DTT, 5MM REMARK 210 CACL2, 100MM NACL, 20MM MES, PH REMARK 210 6.5; 1.0 MM, NMR BUFFER 6.5 -- 5% REMARK 210 D2O, 0.02% NAN3, 10MM DTT, 5MM REMARK 210 CACL2, 100MM NACL, 20MM MES, PH REMARK 210 6.5 REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : GFT (4,3)D HNNCABCA; GFT (4,3)D REMARK 210 CABCA(CO)NHN; GFT (4,3)D HCCH; REMARK 210 GFT (4,3)D HABCAB(CO)NHN; REMARK 210 SIMULTANEOUS HETERONUCLEAR REMARK 210 RESOLVED [1H,1H]-NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 750 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XEASY 1.3.1.3, NMRPIPE 2.3, REMARK 210 DYANA 1.5, AUTOASSIGN 1.13.2, REMARK 210 AUTOSTRUCTURE 2.0.0, CYANA 1.0.5 REMARK 210 METHOD USED : TORSION ANGLE SPACE DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20 REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: BY GFT NMR 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 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 MODELS 1-20 REMARK 465 RES C SSSEQI REMARK 465 LEU A 139 REMARK 465 GLU A 140 REMARK 465 HIS A 141 REMARK 465 HIS A 142 REMARK 465 HIS A 143 REMARK 465 HIS A 144 REMARK 465 HIS A 145 REMARK 465 HIS A 146 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 VAL A 117 H MET A 121 1.52 REMARK 500 O ILE A 17 H TRP A 21 1.55 REMARK 500 HG SER A 27 O LEU A 39 1.57 REMARK 500 O MET A 121 H TRP A 125 1.58 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 THR A 2 35.41 -154.87 REMARK 500 1 ARG A 3 174.63 177.06 REMARK 500 1 ALA A 15 164.34 174.59 REMARK 500 1 TRP A 33 -49.49 -138.64 REMARK 500 1 PHE A 34 -90.57 -66.94 REMARK 500 1 LYS A 40 28.32 -143.36 REMARK 500 1 VAL A 63 107.35 -166.46 REMARK 500 1 ARG A 65 169.19 57.75 REMARK 500 1 ILE A 67 -46.85 -146.83 REMARK 500 1 ASP A 74 171.87 77.61 REMARK 500 1 LYS A 85 113.63 -169.47 REMARK 500 1 ASP A 104 -42.55 175.54 REMARK 500 1 LYS A 109 -75.56 -73.17 REMARK 500 1 VAL A 129 39.23 -92.17 REMARK 500 1 ASN A 130 -57.93 -121.24 REMARK 500 2 ARG A 3 -173.26 45.80 REMARK 500 2 ILE A 7 63.14 -100.70 REMARK 500 2 ALA A 15 175.37 170.60 REMARK 500 2 TRP A 33 -49.74 -137.11 REMARK 500 2 PHE A 34 -88.76 -68.87 REMARK 500 2 LYS A 40 23.33 -147.90 REMARK 500 2 PHE A 53 55.62 -107.85 REMARK 500 2 ARG A 65 166.86 55.20 REMARK 500 2 ILE A 67 -42.98 -132.26 REMARK 500 2 ASP A 74 170.33 55.73 REMARK 500 2 ASP A 76 113.57 -176.50 REMARK 500 2 LYS A 85 115.44 -167.54 REMARK 500 2 GLU A 87 -169.71 -107.82 REMARK 500 2 GLU A 88 -72.93 -42.42 REMARK 500 2 LYS A 101 -155.58 -119.45 REMARK 500 2 ASP A 104 -48.89 -140.96 REMARK 500 2 LYS A 109 -71.90 -170.71 REMARK 500 2 ALA A 110 -72.38 -49.10 REMARK 500 2 GLU A 113 154.88 -46.22 REMARK 500 2 ASN A 130 -57.38 -120.79 REMARK 500 3 ILE A 7 89.87 -62.77 REMARK 500 3 TRP A 33 -50.12 -133.81 REMARK 500 3 PHE A 34 -89.35 -67.38 REMARK 500 3 LYS A 40 22.88 -146.90 REMARK 500 3 GLN A 50 77.90 -106.79 REMARK 500 3 VAL A 63 108.60 -160.40 REMARK 500 3 ARG A 65 167.09 56.12 REMARK 500 3 ILE A 67 -46.64 -140.81 REMARK 500 3 ASP A 74 154.71 66.71 REMARK 500 3 THR A 75 44.48 -108.45 REMARK 500 3 LYS A 85 113.25 -173.21 REMARK 500 3 GLU A 87 -168.72 -111.13 REMARK 500 3 GLU A 88 -70.43 -39.94 REMARK 500 3 LYS A 101 -164.28 -127.37 REMARK 500 3 ASP A 104 -43.56 179.13 REMARK 500 REMARK 500 THIS ENTRY HAS 402 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: BHR29 RELATED DB: TARGETDB DBREF 1XN5 A 1 138 UNP Q9KCN5 Q9KCN5_BACHD 1 138 SEQADV 1XN5 LEU A 139 UNP Q9KCN5 EXPRESSION TAG SEQADV 1XN5 GLU A 140 UNP Q9KCN5 EXPRESSION TAG SEQADV 1XN5 HIS A 141 UNP Q9KCN5 EXPRESSION TAG SEQADV 1XN5 HIS A 142 UNP Q9KCN5 EXPRESSION TAG SEQADV 1XN5 HIS A 143 UNP Q9KCN5 EXPRESSION TAG SEQADV 1XN5 HIS A 144 UNP Q9KCN5 EXPRESSION TAG SEQADV 1XN5 HIS A 145 UNP Q9KCN5 EXPRESSION TAG SEQADV 1XN5 HIS A 146 UNP Q9KCN5 EXPRESSION TAG SEQRES 1 A 146 MET THR ARG LEU PRO ASP ILE LYS LYS GLU VAL ARG PHE SEQRES 2 A 146 ASN ALA PRO ILE GLU LYS VAL TRP GLU ALA VAL SER THR SEQRES 3 A 146 SER GLU GLY LEU ALA PHE TRP PHE MET GLU ASN ASP LEU SEQRES 4 A 146 LYS ALA GLU THR GLY HIS HIS PHE HIS LEU GLN SER PRO SEQRES 5 A 146 PHE GLY PRO SER PRO CYS GLN VAL THR ASP VAL GLU ARG SEQRES 6 A 146 PRO ILE LYS LEU SER PHE THR TRP ASP THR ASP GLY TRP SEQRES 7 A 146 SER VAL THR PHE HIS LEU LYS GLU GLU GLU ASN GLY THR SEQRES 8 A 146 ILE PHE THR ILE VAL HIS SER GLY TRP LYS GLN GLY ASP SEQRES 9 A 146 THR LYS VAL GLU LYS ALA GLY ALA GLU SER ALA VAL VAL SEQRES 10 A 146 HIS GLU ARG MET ASP ARG GLY TRP HIS ASP LEU VAL ASN SEQRES 11 A 146 GLU ARG LEU ARG GLN ILE VAL GLU LEU GLU HIS HIS HIS SEQRES 12 A 146 HIS HIS HIS HELIX 1 1 PRO A 16 VAL A 24 1 9 HELIX 2 2 THR A 26 PHE A 32 1 7 HELIX 3 3 GLU A 113 VAL A 129 1 17 HELIX 4 4 LEU A 133 GLU A 138 1 6 SHEET 1 A 6 ILE A 7 PHE A 13 0 SHEET 2 A 6 THR A 91 SER A 98 -1 O HIS A 97 N ILE A 7 SHEET 3 A 6 TRP A 78 GLU A 86 -1 N HIS A 83 O THR A 94 SHEET 4 A 6 LYS A 68 TRP A 73 -1 N LEU A 69 O PHE A 82 SHEET 5 A 6 PRO A 55 GLU A 64 -1 N GLN A 59 O THR A 72 SHEET 6 A 6 HIS A 46 GLN A 50 -1 N LEU A 49 O SER A 56 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 25 2 Bytes