Header list of 1oqa.pdb file
Complete list - b 23 2 Bytes
HEADER GENE REGULATION 07-MAR-03 1OQA TITLE SOLUTION STRUCTURE OF THE BRCT-C DOMAIN FROM HUMAN BRCA1 COMPND MOL_ID: 1; COMPND 2 MOLECULE: BREAST CANCER TYPE 1 SUSCEPTIBILITY PROTEIN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: BRCT-C; COMPND 5 SYNONYM: BRCA1; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 GENE: BRCA1; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 511693; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PGEX-4T1 KEYWDS BRCT, BREAST CANCER, GENE REGULATION EXPDTA SOLUTION NMR NUMMDL 15 AUTHOR O.J.GAISER,L.J.BALL,P.SCHMIEDER,D.LEITNER,H.STRAUSS,M.WAHL,R.KUHNE, AUTHOR 2 H.OSCHKINAT,U.HEINEMANN REVDAT 4 23-FEB-22 1OQA 1 REMARK SEQADV REVDAT 3 24-FEB-09 1OQA 1 VERSN REVDAT 2 05-APR-05 1OQA 1 JRNL REVDAT 1 15-JUN-04 1OQA 0 JRNL AUTH O.J.GAISER,L.J.BALL,P.SCHMIEDER,D.LEITNER,H.STRAUSS,M.WAHL, JRNL AUTH 2 R.KUHNE,H.OSCHKINAT,U.HEINEMANN JRNL TITL SOLUTION STRUCTURE, BACKBONE DYNAMICS, AND ASSOCIATION JRNL TITL 2 BEHAVIOR OF THE C-TERMINAL BRCT DOMAIN FROM THE BREAST JRNL TITL 3 CANCER-ASSOCIATED PROTEIN BRCA1. JRNL REF BIOCHEMISTRY V. 43 15983 2004 JRNL REFN ISSN 0006-2960 JRNL PMID 15609993 JRNL DOI 10.1021/BI049550Q REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : XWINNMR 1.3, X-PLOR 3.8, CNS 1.0 REMARK 3 AUTHORS : BRUKER ANALYTIK GMBH (XWINNMR), BRUNGER, A. (X REMARK 3 -PLOR), BRUNGER, A. (CNS) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1OQA COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-MAR-03. REMARK 100 THE DEPOSITION ID IS D_1000018558. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 295.9 REMARK 210 PH : 6.8 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : 0.7MM BRCT-C; U-15N,13C, 20MM REMARK 210 POTASSIUM PHOSPHATE BUFFER PH REMARK 210 6.8, 5 MM KCL, 10 MM D10-DTT, REMARK 210 99.98% D2O; 1.3 MM BRCT-C; U-15N, REMARK 210 20 MM POTASSIUM PHOSPHATE REMARK 210 BUFFER PH 6.8, 5 MM KCL, 10 MM REMARK 210 D10-DTT, 93% H2O, 7% D2O; 1.3 MM REMARK 210 BRCT-C; U-15N, 20 MM POTASSIUM REMARK 210 PHOSPHATE BUFFER PH 6.8, 5 MM REMARK 210 KCL, 10 MM D10-DTT, 99.98% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_13C-SEPARATED_NOESY; 3D_15N REMARK 210 -SEPARATED_NOESY; 2D NOESY; 2D REMARK 210 TOCSY; DQF-COSY; HNHA REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 750 MHZ REMARK 210 SPECTROMETER MODEL : DRX; DMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : AZARA 2.1, ANSIG 3.3 REMARK 210 METHOD USED : SIMULATED ANNEALING, DISTANCE REMARK 210 GEOMETRY REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 250 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: 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 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 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 ARG A 5 -62.52 -162.92 REMARK 500 1 LYS A 6 134.61 64.08 REMARK 500 1 ARG A 9 91.96 45.32 REMARK 500 1 PHE A 19 -80.80 63.22 REMARK 500 1 THR A 20 -78.03 -154.10 REMARK 500 1 ASN A 21 51.40 -172.41 REMARK 500 1 MET A 22 -51.10 178.95 REMARK 500 1 PRO A 23 64.11 -66.00 REMARK 500 1 THR A 24 -73.10 -142.67 REMARK 500 1 GLN A 58 93.29 -175.49 REMARK 500 1 ASP A 60 -67.96 -120.33 REMARK 500 1 THR A 63 -168.51 45.96 REMARK 500 1 ASP A 65 -42.87 -177.34 REMARK 500 1 HIS A 69 55.27 -91.38 REMARK 500 1 ALA A 70 36.10 -176.26 REMARK 500 1 TYR A 92 80.91 69.22 REMARK 500 1 GLN A 93 129.36 179.16 REMARK 500 1 CYS A 94 86.57 -60.93 REMARK 500 1 GLN A 104 88.97 56.42 REMARK 500 1 HIS A 107 -174.67 61.62 REMARK 500 1 SER A 108 -57.99 -152.50 REMARK 500 2 GLN A 3 98.55 59.00 REMARK 500 2 ARG A 5 94.57 56.93 REMARK 500 2 ARG A 9 84.34 35.85 REMARK 500 2 PHE A 19 -79.20 63.87 REMARK 500 2 THR A 20 -76.38 -130.72 REMARK 500 2 ASN A 21 39.96 -178.20 REMARK 500 2 MET A 22 -52.14 178.23 REMARK 500 2 PRO A 23 83.84 -56.58 REMARK 500 2 THR A 24 -54.32 -146.42 REMARK 500 2 THR A 46 96.13 61.71 REMARK 500 2 THR A 49 -45.88 -140.21 REMARK 500 2 GLN A 58 92.66 173.68 REMARK 500 2 THR A 63 154.84 61.26 REMARK 500 2 ASP A 65 -61.57 -132.41 REMARK 500 2 HIS A 69 49.60 -91.47 REMARK 500 2 ALA A 70 36.19 -169.51 REMARK 500 2 TYR A 92 76.89 71.46 REMARK 500 2 GLN A 93 132.89 -177.68 REMARK 500 2 CYS A 94 83.74 -64.38 REMARK 500 2 TYR A 100 28.24 -140.09 REMARK 500 2 GLN A 104 90.02 -169.72 REMARK 500 3 SER A 2 -42.60 -170.31 REMARK 500 3 ASP A 4 -44.00 -163.15 REMARK 500 3 ARG A 5 69.64 -111.87 REMARK 500 3 ARG A 9 87.55 41.05 REMARK 500 3 PRO A 18 -171.90 -55.26 REMARK 500 3 PHE A 19 -78.07 -127.11 REMARK 500 3 ASN A 21 -75.30 -129.58 REMARK 500 3 MET A 22 54.59 -167.71 REMARK 500 REMARK 500 THIS ENTRY HAS 303 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1JNX RELATED DB: PDB REMARK 900 RELATED ID: 1KZY RELATED DB: PDB REMARK 900 RELATED ID: 1CDZ RELATED DB: PDB DBREF 1OQA A 2 110 UNP P38398 BRCA1_HUMAN 1755 1863 SEQADV 1OQA GLY A 1 UNP P38398 CLONING ARTIFACT SEQRES 1 A 110 GLY SER GLN ASP ARG LYS ILE PHE ARG GLY LEU GLU ILE SEQRES 2 A 110 CYS CYS TYR GLY PRO PHE THR ASN MET PRO THR ASP GLN SEQRES 3 A 110 LEU GLU TRP MET VAL GLN LEU CYS GLY ALA SER VAL VAL SEQRES 4 A 110 LYS GLU LEU SER SER PHE THR LEU GLY THR GLY VAL HIS SEQRES 5 A 110 PRO ILE VAL VAL VAL GLN PRO ASP ALA TRP THR GLU ASP SEQRES 6 A 110 ASN GLY PHE HIS ALA ILE GLY GLN MET CYS GLU ALA PRO SEQRES 7 A 110 VAL VAL THR ARG GLU TRP VAL LEU ASP SER VAL ALA LEU SEQRES 8 A 110 TYR GLN CYS GLN GLU LEU ASP THR TYR LEU ILE PRO GLN SEQRES 9 A 110 ILE PRO HIS SER HIS TYR HELIX 1 1 THR A 24 CYS A 34 1 11 HELIX 2 2 ALA A 70 CYS A 75 1 6 HELIX 3 3 ARG A 82 TYR A 92 1 11 HELIX 4 4 GLU A 96 TYR A 100 5 5 SHEET 1 A 4 ALA A 36 VAL A 38 0 SHEET 2 A 4 LEU A 11 CYS A 15 1 N ILE A 13 O SER A 37 SHEET 3 A 4 HIS A 52 VAL A 57 1 O VAL A 56 N CYS A 14 SHEET 4 A 4 VAL A 79 THR A 81 1 O VAL A 80 N VAL A 55 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