Header list of 1pqs.pdb file
Complete list - r 2 2 Bytes
HEADER CELL CYCLE 19-JUN-03 1PQS
TITLE SOLUTION STRUCTURE OF THE C-TERMINAL OPCA DOMAIN OF YCDC24P
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CELL DIVISION CONTROL PROTEIN 24;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: C-TERMINAL OPCA DOMAIN;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE;
SOURCE 3 ORGANISM_COMMON: BAKER'S YEAST;
SOURCE 4 ORGANISM_TAXID: 4932;
SOURCE 5 GENE: CDC24P;
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: PET17B
KEYWDS ALPHA AND BETA PROTEIN, CELL CYCLE
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR D.LEITNER,M.WAHL,D.LABUDDE,A.DIEHL,P.SCHMIEDER,J.R.PIRES,M.FOSSI,
AUTHOR 2 M.LEIDERT,G.KRAUSE,H.OSCHKINAT
REVDAT 3 02-MAR-22 1PQS 1 REMARK
REVDAT 2 24-FEB-09 1PQS 1 VERSN
REVDAT 1 01-JUL-03 1PQS 0
JRNL AUTH D.LEITNER,M.WAHL,D.LABUDDE,G.KRAUSE,A.DIEHL,P.SCHMIEDER,
JRNL AUTH 2 J.R.PIRES,M.FOSSI,U.WIEDEMANN,M.LEIDERT,H.OSCHKINAT
JRNL TITL THE SOLUTION STRUCTURE OF AN N-TERMINALLY TRUNCATED VERSION
JRNL TITL 2 OF THE YEAST CDC24P PB1 DOMAIN SHOWS A DIFFERENT BETA-SHEET
JRNL TITL 3 TOPOLOGY.
JRNL REF FEBS LETT. V. 579 3534 2005
JRNL REFN ISSN 0014-5793
JRNL PMID 15961083
JRNL DOI 10.1016/J.FEBSLET.2005.05.025
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : PASTE/PAPST 1.0, ARIA/CNS 1.2
REMARK 3 AUTHORS : LABUDDE ET AL. (PASTE/PAPST), LINGE ET AL.
REMARK 3 (ARIA/CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1PQS COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 23-JUN-03.
REMARK 100 THE DEPOSITION ID IS D_1000019513.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 299.6; 299.6
REMARK 210 PH : 6.0; 6.0
REMARK 210 IONIC STRENGTH : 20MM POTASSIUM PHOSPHATE BUFFER,
REMARK 210 50MM SODIUM CHLORIDE; 20MM
REMARK 210 POTASSIUM PHOSPHATE, 50MM SODIUM
REMARK 210 CHLORIDE
REMARK 210 PRESSURE : AMBIENT; AMBIENT
REMARK 210 SAMPLE CONTENTS : 1.4MM OPCA U-15N, 13C; 20MM
REMARK 210 POTASSIUM PHOSPHATE BUFFER, 50MM
REMARK 210 NACL, 0.02% SODIUM AZID; PH 6.0;
REMARK 210 1.4MM OPCA U-15N; 20MM POTASSIUM
REMARK 210 PHOSPHATE BUFFER, 50MM NACL,
REMARK 210 0.02% SODIUM AZID; PH 6.0
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 4D_15N-SEPARATED_NOESY;
REMARK 210 4D_13C/15N-SEPARATED_NOESY; 3D_
REMARK 210 13C-SEPARATED_NOESY; 3D_15N-
REMARK 210 SEPARATED_NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWINNMR 2.6, NMRPIPE, SPARKY
REMARK 210 3.100, CATCH23 1.5, PLATON 1.0,
REMARK 210 ARIA/CNS 1.2
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 200
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
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 STRUCTURES ARE BASED ON A TOTAL OF 1754 RESTRAINTS,
REMARK 210 1615 ARE NOE-DERIVED DISTANCE CONSTRAINTS, 75 DIHEDRAL ANGLE
REMARK 210 RESTRAINTS, 64 DISTANCE RESTRAINTS FROM HYDROGEN BONDS.
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 HG2 GLN A 819 HD21 ASN A 850 1.25
REMARK 500 O ILE A 813 HG1 THR A 814 1.57
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION
REMARK 500 4 TYR A 854 CE1 TYR A 854 CZ 0.088
REMARK 500 4 TYR A 854 CZ TYR A 854 CE2 -0.093
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 VAL A 788 90.54 49.62
REMARK 500 1 ASN A 790 42.32 -86.71
REMARK 500 1 PHE A 791 -54.78 69.69
REMARK 500 1 THR A 805 -91.69 -56.41
REMARK 500 1 HIS A 806 37.52 -165.15
REMARK 500 1 ASN A 807 -131.11 -86.21
REMARK 500 1 ASN A 808 49.95 -76.41
REMARK 500 1 ASN A 809 43.35 -91.68
REMARK 500 1 ILE A 813 -3.06 68.10
REMARK 500 1 THR A 814 9.20 59.13
REMARK 500 1 LYS A 815 43.32 -103.79
REMARK 500 1 GLU A 821 18.43 59.40
REMARK 500 1 ASP A 831 65.94 -67.62
REMARK 500 1 GLU A 832 -47.35 -149.09
REMARK 500 1 ASN A 845 -12.53 96.20
REMARK 500 1 LYS A 847 -17.02 -142.47
REMARK 500 2 GLU A 786 -115.61 -80.20
REMARK 500 2 VAL A 788 -50.61 71.38
REMARK 500 2 TRP A 789 124.26 71.08
REMARK 500 2 ASN A 790 47.13 -83.92
REMARK 500 2 PHE A 791 -47.48 69.65
REMARK 500 2 ASN A 804 64.24 63.58
REMARK 500 2 THR A 805 -36.94 -172.67
REMARK 500 2 ILE A 813 -16.05 70.83
REMARK 500 2 THR A 814 11.52 58.29
REMARK 500 2 GLU A 821 19.92 56.21
REMARK 500 2 SER A 830 -74.57 -79.04
REMARK 500 2 ASP A 831 -45.58 179.64
REMARK 500 2 ASN A 845 -30.59 158.42
REMARK 500 2 GLU A 846 -178.82 -66.13
REMARK 500 2 LYS A 847 -23.95 -164.43
REMARK 500 2 LEU A 853 63.58 -114.38
REMARK 500 3 ILE A 780 128.84 170.04
REMARK 500 3 GLU A 786 -116.64 -94.54
REMARK 500 3 LYS A 787 42.77 -73.60
REMARK 500 3 VAL A 788 81.56 61.25
REMARK 500 3 ASN A 790 41.37 -84.95
REMARK 500 3 PHE A 791 -51.87 68.96
REMARK 500 3 ASN A 809 135.32 71.01
REMARK 500 3 ILE A 813 -14.72 73.21
REMARK 500 3 THR A 814 -29.63 70.46
REMARK 500 3 ASP A 831 -45.76 69.01
REMARK 500 3 ASN A 845 -26.50 152.34
REMARK 500 3 LYS A 847 -22.74 -154.65
REMARK 500 4 GLU A 786 -108.02 -95.45
REMARK 500 4 LYS A 787 47.43 -76.12
REMARK 500 4 VAL A 788 70.27 57.56
REMARK 500 4 ASN A 790 48.47 -94.82
REMARK 500 4 PHE A 791 -53.27 71.18
REMARK 500 4 SER A 803 -158.79 -94.46
REMARK 500
REMARK 500 THIS ENTRY HAS 286 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 10 TYR A 818 0.06 SIDE CHAIN
REMARK 500 10 PHE A 825 0.07 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1PQS A 778 854 UNP P11433 CDC24_YEAST 778 854
SEQRES 1 A 77 SER GLU ILE PHE THR LEU LEU VAL GLU LYS VAL TRP ASN
SEQRES 2 A 77 PHE ASP ASP LEU ILE MET ALA ILE ASN SER LYS ILE SER
SEQRES 3 A 77 ASN THR HIS ASN ASN ASN ILE SER PRO ILE THR LYS ILE
SEQRES 4 A 77 LYS TYR GLN ASP GLU ASP GLY ASP PHE VAL VAL LEU GLY
SEQRES 5 A 77 SER ASP GLU ASP TRP ASN VAL ALA LYS GLU MET LEU ALA
SEQRES 6 A 77 GLU ASN ASN GLU LYS PHE LEU ASN ILE ARG LEU TYR
HELIX 1 1 PHE A 791 ILE A 802 1 12
HELIX 2 2 GLU A 832 ASN A 845 1 14
SHEET 1 A 4 ILE A 780 LEU A 784 0
SHEET 2 A 4 PHE A 848 ARG A 852 -1 O LEU A 849 N LEU A 783
SHEET 3 A 4 LYS A 817 ASP A 820 -1 N GLN A 819 O ASN A 850
SHEET 4 A 4 ASP A 824 VAL A 827 -1 O VAL A 826 N TYR A 818
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