Header list of 1rwu.pdb file
Complete list - r 2 2 Bytes
HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 17-DEC-03 1RWU TITLE SOLUTION STRUCTURE OF CONSERVED PROTEIN YBED FROM E. COLI COMPND MOL_ID: 1; COMPND 2 MOLECULE: HYPOTHETICAL UPF0250 PROTEIN YBED; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; SOURCE 3 ORGANISM_TAXID: 562; SOURCE 4 GENE: YBED, B0631, C0721, Z0776, ECS0669, SF0650, S0672; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET15B KEYWDS MIXED ALPHA-BETA FOLD, STRUCTURAL GENOMICS, PROTEIN STRUCTURE KEYWDS 2 INITIATIVE, PSI, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM, NESG, KEYWDS 3 UNKNOWN FUNCTION EXPDTA SOLUTION NMR NUMMDL 15 AUTHOR G.KOZLOV,C.H.ARROWSMITH,K.GEHRING,NORTHEAST STRUCTURAL GENOMICS AUTHOR 2 CONSORTIUM (NESG) REVDAT 4 02-MAR-22 1RWU 1 REMARK SEQADV REVDAT 3 24-FEB-09 1RWU 1 VERSN REVDAT 2 25-JAN-05 1RWU 1 AUTHOR REVDAT 1 21-DEC-04 1RWU 0 JRNL AUTH G.KOZLOV,D.ELIAS,A.SEMESI,A.YEE,M.CYGLER,K.GEHRING JRNL TITL STRUCTURAL SIMILARITY OF YBED PROTEIN FROM ESCHERICHIA COLI JRNL TITL 2 TO ALLOSTERIC REGULATORY DOMAINS JRNL REF J.BACTERIOL. V. 186 8083 2004 JRNL REFN ISSN 0021-9193 JRNL PMID 15547281 JRNL DOI 10.1128/JB.186.23.8083-8088.2004 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : XWINNMR 2.1, XPLOR-NIH 2.9.2 REMARK 3 AUTHORS : BRUKER BIOSPIN (XWINNMR), CLORE (XPLOR-NIH) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REMARK 3 THE STRUCTURES ARE BASED ON A TOTAL OF 556 RESTRAINTS, 393 ARE NOE- REMARK 3 DERIVED REMARK 3 DISTANCE CONSTRAINTS, 131 TALOS-DERIVED DIHEDRAL ANGLE RESTRAINTS, REMARK 3 32 DISTANCE RESTRAINTS REMARK 3 FROM HYDROGEN BONDS. REMARK 4 REMARK 4 1RWU COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-JAN-04. REMARK 100 THE DEPOSITION ID IS D_1000021107. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 6.3 REMARK 210 IONIC STRENGTH : 300MM NACL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 2MM YBED U-15N; 50MM PHOSPHATE REMARK 210 BUFFER; 300MM NACL; 0.1MM SODIUM REMARK 210 AZIDE; 2MM YBED; 50MM PHOSPHATE REMARK 210 BUFFER; 300MM NACL; 0.1MM SODIUM REMARK 210 AZIDE; 2MM YBED; 50MM PHOSPHATE REMARK 210 BUFFER; 300MM NACL; 0.1MM SODIUM REMARK 210 AZIDE REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY; HNHA; 2D REMARK 210 NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : DRX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR 2.1, GIFA 4.31, XEASY REMARK 210 1.3.13, CYANA 1.0.6 REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 15 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: THIS STRUCTURE WAS DETERMINED USING STANDARD TRIPLE REMARK 210 -RESONANCE AND HOMONUCLEAR TECHNIQUES. 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 1-15 REMARK 465 RES C SSSEQI REMARK 465 MET A -21 REMARK 465 GLY A -20 REMARK 465 THR A -19 REMARK 465 SER A -18 REMARK 465 HIS A -17 REMARK 465 HIS A -16 REMARK 465 HIS A -15 REMARK 465 HIS A -14 REMARK 465 HIS A -13 REMARK 465 HIS A -12 REMARK 465 SER A -11 REMARK 465 SER A -10 REMARK 465 GLY A -9 REMARK 465 ARG A -8 REMARK 465 GLU A -7 REMARK 465 ASN A -6 REMARK 465 LEU A -5 REMARK 465 TYR A -4 REMARK 465 PHE A -3 REMARK 465 GLN A -2 REMARK 465 GLY A -1 REMARK 465 HIS A 0 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 5 -55.22 -163.80 REMARK 500 1 LEU A 8 -55.92 -158.20 REMARK 500 1 SER A 51 -52.15 -125.41 REMARK 500 1 ASN A 63 57.21 -112.63 REMARK 500 2 LYS A 2 -57.38 -137.04 REMARK 500 2 LYS A 4 71.48 61.16 REMARK 500 2 GLU A 7 99.63 64.59 REMARK 500 3 LYS A 4 -67.34 -168.24 REMARK 500 3 ASN A 63 62.10 -108.18 REMARK 500 4 LYS A 4 -48.28 -132.22 REMARK 500 4 LEU A 8 -60.23 -159.22 REMARK 500 4 SER A 51 -60.32 -123.94 REMARK 500 5 THR A 3 -56.54 -136.58 REMARK 500 5 LYS A 4 49.00 -151.33 REMARK 500 5 LEU A 8 -42.97 -146.04 REMARK 500 5 SER A 51 -52.44 -124.24 REMARK 500 5 ILE A 82 -106.47 -80.77 REMARK 500 6 LYS A 4 -54.91 -138.71 REMARK 500 6 ASN A 6 73.14 -102.14 REMARK 500 6 SER A 51 -165.66 -122.86 REMARK 500 6 ASN A 54 -65.93 -108.22 REMARK 500 7 ASN A 6 -79.20 62.25 REMARK 500 7 GLU A 7 176.37 62.96 REMARK 500 7 ASN A 63 69.55 -117.99 REMARK 500 8 THR A 3 -52.17 -129.30 REMARK 500 8 LYS A 4 68.62 33.54 REMARK 500 8 GLU A 7 -57.19 -129.02 REMARK 500 9 LYS A 2 106.58 65.36 REMARK 500 9 LEU A 5 -172.06 56.40 REMARK 500 9 ASN A 54 57.76 -103.37 REMARK 500 9 ILE A 82 -104.51 -84.71 REMARK 500 10 LEU A 8 56.68 -114.31 REMARK 500 10 ALA A 23 109.65 -49.46 REMARK 500 10 ASN A 54 64.66 -100.93 REMARK 500 10 ILE A 62 118.61 -162.46 REMARK 500 11 LYS A 2 111.95 68.46 REMARK 500 11 LEU A 5 -165.52 53.36 REMARK 500 11 ASN A 54 63.84 -100.62 REMARK 500 11 ILE A 82 -103.10 -85.52 REMARK 500 12 LYS A 4 112.26 66.07 REMARK 500 12 ASN A 54 60.19 -103.37 REMARK 500 13 LYS A 2 144.10 64.67 REMARK 500 13 THR A 3 -62.94 -138.96 REMARK 500 13 LEU A 9 -62.61 -128.27 REMARK 500 13 ASN A 54 63.52 -102.17 REMARK 500 14 LYS A 2 105.61 66.89 REMARK 500 14 LEU A 5 -171.65 56.62 REMARK 500 14 ASN A 54 58.06 -100.70 REMARK 500 14 ASN A 63 64.01 -101.94 REMARK 500 14 ILE A 82 -125.31 -86.68 REMARK 500 REMARK 500 THIS ENTRY HAS 51 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 1 ARG A 37 0.30 SIDE CHAIN REMARK 500 1 ARG A 84 0.32 SIDE CHAIN REMARK 500 2 ARG A 37 0.31 SIDE CHAIN REMARK 500 2 ARG A 84 0.30 SIDE CHAIN REMARK 500 3 ARG A 37 0.28 SIDE CHAIN REMARK 500 3 ARG A 84 0.32 SIDE CHAIN REMARK 500 4 ARG A 37 0.30 SIDE CHAIN REMARK 500 4 ARG A 84 0.31 SIDE CHAIN REMARK 500 5 ARG A 37 0.31 SIDE CHAIN REMARK 500 5 ARG A 84 0.31 SIDE CHAIN REMARK 500 6 ARG A 37 0.32 SIDE CHAIN REMARK 500 6 ARG A 84 0.32 SIDE CHAIN REMARK 500 7 ARG A 37 0.29 SIDE CHAIN REMARK 500 7 ARG A 84 0.30 SIDE CHAIN REMARK 500 8 ARG A 37 0.32 SIDE CHAIN REMARK 500 8 ARG A 84 0.32 SIDE CHAIN REMARK 500 9 ARG A 37 0.31 SIDE CHAIN REMARK 500 9 ARG A 84 0.32 SIDE CHAIN REMARK 500 10 ARG A 37 0.32 SIDE CHAIN REMARK 500 10 ARG A 84 0.32 SIDE CHAIN REMARK 500 11 ARG A 37 0.32 SIDE CHAIN REMARK 500 11 ARG A 84 0.32 SIDE CHAIN REMARK 500 12 ARG A 37 0.32 SIDE CHAIN REMARK 500 12 ARG A 84 0.32 SIDE CHAIN REMARK 500 13 ARG A 37 0.31 SIDE CHAIN REMARK 500 13 ARG A 84 0.31 SIDE CHAIN REMARK 500 14 ARG A 37 0.22 SIDE CHAIN REMARK 500 14 ARG A 84 0.28 SIDE CHAIN REMARK 500 15 ARG A 37 0.32 SIDE CHAIN REMARK 500 15 ARG A 84 0.30 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: ET105 RELATED DB: TARGETDB DBREF 1RWU A 1 87 UNP P0A8J4 YBED_ECOLI 1 87 SEQADV 1RWU MET A -21 UNP P0A8J4 CLONING ARTIFACT SEQADV 1RWU GLY A -20 UNP P0A8J4 CLONING ARTIFACT SEQADV 1RWU THR A -19 UNP P0A8J4 CLONING ARTIFACT SEQADV 1RWU SER A -18 UNP P0A8J4 CLONING ARTIFACT SEQADV 1RWU HIS A -17 UNP P0A8J4 EXPRESSION TAG SEQADV 1RWU HIS A -16 UNP P0A8J4 EXPRESSION TAG SEQADV 1RWU HIS A -15 UNP P0A8J4 EXPRESSION TAG SEQADV 1RWU HIS A -14 UNP P0A8J4 EXPRESSION TAG SEQADV 1RWU HIS A -13 UNP P0A8J4 EXPRESSION TAG SEQADV 1RWU HIS A -12 UNP P0A8J4 EXPRESSION TAG SEQADV 1RWU SER A -11 UNP P0A8J4 CLONING ARTIFACT SEQADV 1RWU SER A -10 UNP P0A8J4 CLONING ARTIFACT SEQADV 1RWU GLY A -9 UNP P0A8J4 CLONING ARTIFACT SEQADV 1RWU ARG A -8 UNP P0A8J4 CLONING ARTIFACT SEQADV 1RWU GLU A -7 UNP P0A8J4 CLONING ARTIFACT SEQADV 1RWU ASN A -6 UNP P0A8J4 CLONING ARTIFACT SEQADV 1RWU LEU A -5 UNP P0A8J4 CLONING ARTIFACT SEQADV 1RWU TYR A -4 UNP P0A8J4 CLONING ARTIFACT SEQADV 1RWU PHE A -3 UNP P0A8J4 CLONING ARTIFACT SEQADV 1RWU GLN A -2 UNP P0A8J4 CLONING ARTIFACT SEQADV 1RWU GLY A -1 UNP P0A8J4 CLONING ARTIFACT SEQADV 1RWU HIS A 0 UNP P0A8J4 CLONING ARTIFACT SEQRES 1 A 109 MET GLY THR SER HIS HIS HIS HIS HIS HIS SER SER GLY SEQRES 2 A 109 ARG GLU ASN LEU TYR PHE GLN GLY HIS MET LYS THR LYS SEQRES 3 A 109 LEU ASN GLU LEU LEU GLU PHE PRO THR PRO PHE THR TYR SEQRES 4 A 109 LYS VAL MET GLY GLN ALA LEU PRO GLU LEU VAL ASP GLN SEQRES 5 A 109 VAL VAL GLU VAL VAL GLN ARG HIS ALA PRO GLY ASP TYR SEQRES 6 A 109 THR PRO THR VAL LYS PRO SER SER LYS GLY ASN TYR HIS SEQRES 7 A 109 SER VAL SER ILE THR ILE ASN ALA THR HIS ILE GLU GLN SEQRES 8 A 109 VAL GLU THR LEU TYR GLU GLU LEU GLY LYS ILE ASP ILE SEQRES 9 A 109 VAL ARG MET VAL LEU HELIX 1 1 GLU A 26 ALA A 39 1 14 HELIX 2 2 HIS A 66 GLY A 78 1 13 SHEET 1 A 4 PRO A 45 LYS A 48 0 SHEET 2 A 4 TYR A 55 ILE A 62 -1 O SER A 59 N THR A 46 SHEET 3 A 4 PHE A 15 GLN A 22 -1 N PHE A 15 O ILE A 62 SHEET 4 A 4 ARG A 84 VAL A 86 -1 O MET A 85 N MET A 20 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 2 2 Bytes