Header list of 1z9v.pdb file
Complete list - r 25 2 Bytes
HEADER UNKNOWN FUNCTION 04-APR-05 1Z9V TITLE SOLUTION STRUCTURE OF MTH0776 FROM METHANOBACTERIUM TITLE 2 THERMOAUTOTROPHICUM (STRAIN H) COMPND MOL_ID: 1; COMPND 2 MOLECULE: CONSERVED HYPOTHETICAL PROTEIN MTH0776; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: METHANOTHERMOBACTER THERMAUTOTROPHICUS; SOURCE 3 ORGANISM_TAXID: 187420; SOURCE 4 STRAIN: DELTA H; SOURCE 5 GENE: MTH776; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET15B KEYWDS SOLUTION STRUCTURE, ARCHAEABACTERIUM, UNKNOWN FUNCTION EXPDTA SOLUTION NMR NUMMDL 20 AUTHOR G.AMEGBEY,P.STOTHARD,A.IAKOUNINE,A.YEE,C.H.ARROWSMITH,D.S.WISHART REVDAT 3 13-JUL-11 1Z9V 1 VERSN REVDAT 2 24-FEB-09 1Z9V 1 VERSN REVDAT 1 22-NOV-05 1Z9V 0 JRNL AUTH G.AMEGBEY,P.STOTHARD,E.KUZNETSOVA,A.YEE,C.H.ARROWSMITH, JRNL AUTH 2 D.S.WISHART JRNL TITL SOLUTION STRUCTURE OF MTH0776 FROM METHANOBACTERIUM JRNL TITL 2 THERMOAUTOTROPHICUM. JRNL REF J.BIOMOL.NMR V. 33 51 2005 JRNL REFN ISSN 0925-2738 JRNL PMID 16222557 JRNL DOI 10.1007/S10858-005-1275-5 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : XPLOR-NIH 2.9.6 REMARK 3 AUTHORS : C.D.SCHWIETERS,J.J.KUSZEWSKI,N.TJANDRA,G.M.CLORE REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REMARK 3 THE STRUCTURES ARE BASED ON A TOTAL OF 2048 RESTRAINTS, 1844 ARE REMARK 3 NOE-DERIVED REMARK 3 DISTANCE CONSTRAINTS, 164 DIHEDRAL ANGLE RESTRAINTS, 40 DISTANCE REMARK 3 RESTRAINTS REMARK 3 FROM HYDROGEN BONDS. REMARK 4 REMARK 4 1Z9V COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-APR-05. REMARK 100 THE RCSB ID CODE IS RCSB032480. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298; 298; 298; 298 REMARK 210 PH : 6.8; 6.8; 6.8; 6.8 REMARK 210 IONIC STRENGTH : 300MM NACL, 50MM NAH2PO4; 300MM REMARK 210 NACL, 50MM NAH2PO4; 300MM NACL, REMARK 210 50MM NAH2PO4; 300MM NACL, 50MM REMARK 210 NAH2PO4 REMARK 210 PRESSURE : AMBIENT; AMBIENT; AMBIENT; REMARK 210 AMBIENT REMARK 210 SAMPLE CONTENTS : 1MM MTH0776 U-15N,13C; 50MM REMARK 210 NAH2PO4 BUFFER PH6.8, 300MM NACL, REMARK 210 0.1MM DSS, 15MM DTT, 0.06% NAN3, REMARK 210 90% H2O, 10% D2O; 1MM MTH0776 U- REMARK 210 15N,13C; 50MM NAH2PO4 BUFFER REMARK 210 PH6.8, 300MM NACL, 0.1MM DSS, REMARK 210 15MM DTT, 0.06% NAN3, 100% D2O; REMARK 210 1MM MTH0776 U-15N; 50MM NAH2PO4 REMARK 210 BUFFER PH6.8, 300MM NACL, 0.1MM REMARK 210 DSS, 15MM DTT, 0.06% NAN3, 90% REMARK 210 H2O, 10% D2O; 1MM MTH0776 REMARK 210 UNLABELLED; 50MM NAH2PO4 BUFFER REMARK 210 PH6.8, 300MM NACL, 0.1MM DSS, REMARK 210 15MM DTT, 0.06% NAN3, 90% H2O, REMARK 210 10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D HNCACB, HNCA, CBCA(CO)NH, REMARK 210 HNCO, HCCONH, CCONH, 15N- REMARK 210 SEPARATED NOESY; D2O-EXCHANGE 15N REMARK 210 HSQC, 13C-SEPARATED NOESY, HCCH- REMARK 210 TOCSY; HNHA; 2D NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 800 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : VNMR 6.1C, NMRPIPE REMARK 210 METHOD USED : SIMULATED ANNEALING PROTOCOL IN REMARK 210 XPLOR-NIH REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 60 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST REMARK 210 RESTRAINT VIOLATIONS REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THE STRUCTURE WAS 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 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 MET A -18 REMARK 465 GLY A -17 REMARK 465 SER A -16 REMARK 465 SER A -15 REMARK 465 HIS A -14 REMARK 465 HIS A -13 REMARK 465 HIS A -12 REMARK 465 HIS A -11 REMARK 465 HIS A -10 REMARK 465 HIS A -9 REMARK 465 SER A -8 REMARK 465 SER A -7 REMARK 465 GLY A -6 REMARK 465 LEU A -5 REMARK 465 VAL A -4 REMARK 465 PRO A -3 REMARK 465 ARG A -2 REMARK 465 GLY A -1 REMARK 465 SER A 0 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 OE2 GLU A 27 HZ3 LYS A 34 1.56 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 MET A 2 148.86 -176.96 REMARK 500 1 SER A 13 -67.34 -149.59 REMARK 500 1 TYR A 16 13.58 -151.44 REMARK 500 1 HIS A 19 67.68 -69.53 REMARK 500 1 MET A 20 -101.03 -122.07 REMARK 500 1 PHE A 25 -74.96 -70.37 REMARK 500 1 ARG A 37 -79.12 -141.67 REMARK 500 1 ARG A 38 123.19 -170.49 REMARK 500 1 LEU A 49 -1.55 62.26 REMARK 500 1 PRO A 60 40.22 -81.23 REMARK 500 1 GLU A 65 -69.53 -90.29 REMARK 500 1 PRO A 77 -164.02 -104.17 REMARK 500 1 TYR A 79 -71.76 -141.86 REMARK 500 1 PRO A 90 16.42 -68.73 REMARK 500 1 GLU A 101 98.18 -160.18 REMARK 500 2 SER A 13 107.32 74.26 REMARK 500 2 HIS A 19 43.23 -73.03 REMARK 500 2 MET A 20 -145.70 -108.52 REMARK 500 2 ARG A 37 -73.31 -162.35 REMARK 500 2 LYS A 43 66.64 63.33 REMARK 500 2 LEU A 49 -16.05 67.25 REMARK 500 2 PRO A 58 -164.87 -103.84 REMARK 500 2 PRO A 60 49.55 -81.72 REMARK 500 2 SER A 68 32.04 -93.41 REMARK 500 2 PRO A 77 -167.85 -106.16 REMARK 500 2 TYR A 79 -82.39 -80.70 REMARK 500 2 PRO A 87 31.25 -94.17 REMARK 500 3 TYR A 16 25.44 -144.87 REMARK 500 3 HIS A 19 71.87 -65.84 REMARK 500 3 MET A 20 -148.40 -135.82 REMARK 500 3 ALA A 23 80.68 -156.78 REMARK 500 3 ARG A 37 -65.46 -176.12 REMARK 500 3 LYS A 43 64.24 66.60 REMARK 500 3 LYS A 47 72.50 -106.96 REMARK 500 3 LEU A 49 -8.29 64.27 REMARK 500 3 PRO A 58 -164.19 -103.40 REMARK 500 3 PRO A 60 43.93 -84.10 REMARK 500 3 SER A 68 34.63 -93.71 REMARK 500 3 PRO A 77 -159.17 -102.45 REMARK 500 3 TYR A 79 -74.91 -128.09 REMARK 500 4 SER A 13 -67.69 -163.39 REMARK 500 4 MET A 20 -168.37 -121.86 REMARK 500 4 ARG A 37 -64.38 -167.62 REMARK 500 4 LEU A 49 15.95 55.32 REMARK 500 4 PRO A 77 -151.70 -106.10 REMARK 500 4 TYR A 79 -81.55 -124.84 REMARK 500 4 ALA A 100 -57.67 59.20 REMARK 500 4 GLU A 101 -69.66 -128.06 REMARK 500 5 SER A 13 -67.07 -164.50 REMARK 500 5 PHE A 25 -81.03 -69.28 REMARK 500 REMARK 500 THIS ENTRY HAS 215 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 95 0.10 SIDE CHAIN REMARK 500 4 ARG A 22 0.07 SIDE CHAIN REMARK 500 13 ARG A 22 0.07 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL DBREF 1Z9V A 2 102 GB 2621867 AAB85279 1 101 SEQADV 1Z9V MET A -18 GB 2621867 CLONING ARTIFACT SEQADV 1Z9V GLY A -17 GB 2621867 CLONING ARTIFACT SEQADV 1Z9V SER A -16 GB 2621867 CLONING ARTIFACT SEQADV 1Z9V SER A -15 GB 2621867 CLONING ARTIFACT SEQADV 1Z9V HIS A -14 GB 2621867 CLONING ARTIFACT SEQADV 1Z9V HIS A -13 GB 2621867 CLONING ARTIFACT SEQADV 1Z9V HIS A -12 GB 2621867 CLONING ARTIFACT SEQADV 1Z9V HIS A -11 GB 2621867 CLONING ARTIFACT SEQADV 1Z9V HIS A -10 GB 2621867 CLONING ARTIFACT SEQADV 1Z9V HIS A -9 GB 2621867 CLONING ARTIFACT SEQADV 1Z9V SER A -8 GB 2621867 CLONING ARTIFACT SEQADV 1Z9V SER A -7 GB 2621867 CLONING ARTIFACT SEQADV 1Z9V GLY A -6 GB 2621867 CLONING ARTIFACT SEQADV 1Z9V LEU A -5 GB 2621867 CLONING ARTIFACT SEQADV 1Z9V VAL A -4 GB 2621867 CLONING ARTIFACT SEQADV 1Z9V PRO A -3 GB 2621867 CLONING ARTIFACT SEQADV 1Z9V ARG A -2 GB 2621867 CLONING ARTIFACT SEQADV 1Z9V GLY A -1 GB 2621867 CLONING ARTIFACT SEQADV 1Z9V SER A 0 GB 2621867 CLONING ARTIFACT SEQADV 1Z9V HIS A 1 GB 2621867 CLONING ARTIFACT SEQRES 1 A 121 MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY SEQRES 2 A 121 LEU VAL PRO ARG GLY SER HIS MET THR PHE CYS LEU GLU SEQRES 3 A 121 THR TYR LEU GLN GLN SER GLY GLU TYR GLU ILE HIS MET SEQRES 4 A 121 LYS ARG ALA GLY PHE ARG GLU CYS ALA ALA MET ILE GLU SEQRES 5 A 121 LYS LYS ALA ARG ARG VAL VAL HIS ILE LYS PRO GLY GLU SEQRES 6 A 121 LYS ILE LEU GLY ALA ARG ILE ILE GLY ILE PRO PRO VAL SEQRES 7 A 121 PRO ILE GLY ILE ASP GLU GLU ARG SER THR VAL MET ILE SEQRES 8 A 121 PRO TYR THR LYS PRO CYS TYR GLY THR ALA VAL VAL GLU SEQRES 9 A 121 LEU PRO VAL ASP PRO GLU GLU ILE GLU ARG ILE LEU GLU SEQRES 10 A 121 VAL ALA GLU PRO HELIX 1 1 LEU A 6 GLN A 11 1 6 HELIX 2 2 ARG A 26 LYS A 35 1 10 HELIX 3 3 ASP A 89 GLU A 91 5 3 HELIX 4 4 GLU A 92 VAL A 99 1 8 SHEET 1 A 2 ARG A 22 GLY A 24 0 SHEET 2 A 2 GLU A 46 ILE A 48 -1 O LYS A 47 N ALA A 23 SHEET 1 B 2 ARG A 38 ILE A 42 0 SHEET 2 B 2 THR A 81 GLU A 85 1 O VAL A 83 N VAL A 39 SHEET 1 C 2 ILE A 61 ASP A 64 0 SHEET 2 C 2 MET A 71 TYR A 74 -1 O ILE A 72 N ILE A 63 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