Header list of 1zug.pdb file
Complete list - r 2 2 Bytes
HEADER TRANSCRIPTION REGULATION 14-MAR-97 1ZUG
TITLE STRUCTURE OF PHAGE 434 CRO PROTEIN, NMR, 20 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PHAGE 434 CRO PROTEIN;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: PHAGE 434;
SOURCE 3 ORGANISM_TAXID: 10712;
SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 6 EXPRESSION_SYSTEM_PLASMID: PRW74;
SOURCE 7 OTHER_DETAILS: THE PLASMID WAS A GIFT FROM THE LABORATORY OF
SOURCE 8 PROFESSOR STEVE HARRISON (HARVARD UNIVERSITY)
KEYWDS GENE REGULATING PROTEIN, TRANSCRIPTION REGULATION
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR S.PADMANABHAN,M.A.JIMENEZ,C.GONZALEZ,J.M.SANZ,G.GIMENEZ-GALLEGO,
AUTHOR 2 M.RICO
REVDAT 3 02-MAR-22 1ZUG 1 REMARK
REVDAT 2 24-FEB-09 1ZUG 1 VERSN
REVDAT 1 07-JUL-97 1ZUG 0
JRNL AUTH S.PADMANABHAN,M.A.JIMENEZ,C.GONZALEZ,J.M.SANZ,
JRNL AUTH 2 G.GIMENEZ-GALLEGO,M.RICO
JRNL TITL THREE-DIMENSIONAL SOLUTION STRUCTURE AND STABILITY OF PHAGE
JRNL TITL 2 434 CRO PROTEIN.
JRNL REF BIOCHEMISTRY V. 36 6424 1997
JRNL REFN ISSN 0006-2960
JRNL PMID 9174359
JRNL DOI 10.1021/BI970085P
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : GROMOS
REMARK 3 AUTHORS : BERENDSEN
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1ZUG COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000177538.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 293
REMARK 210 PH : 6.0
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; TOCSY; COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : AMX-600
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : DIANA & GROMOS GROMOS
REMARK 210 METHOD USED : DISTANCE GEOMETRY MOLECULAR
REMARK 210 DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 20
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: NULL
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: COVALENT BOND ANGLES
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,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
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 ATM2 ATM3
REMARK 500 1 ARG A 45 NE - CZ - NH1 ANGL. DEV. = 3.6 DEGREES
REMARK 500 2 ARG A 7 NE - CZ - NH1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 4 ARG A 43 NE - CZ - NH1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 5 TYR A 63 CB - CG - CD2 ANGL. DEV. = -4.8 DEGREES
REMARK 500 5 ARG A 67 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 6 TYR A 63 CB - CG - CD2 ANGL. DEV. = -3.9 DEGREES
REMARK 500 7 ARG A 7 NE - CZ - NH1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 8 ARG A 7 NE - CZ - NH1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 10 ARG A 11 NE - CZ - NH1 ANGL. DEV. = 3.5 DEGREES
REMARK 500 10 ARG A 11 NE - CZ - NH2 ANGL. DEV. = -3.4 DEGREES
REMARK 500 11 ARG A 12 NE - CZ - NH1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 11 LYS A 42 CD - CE - NZ ANGL. DEV. = -14.5 DEGREES
REMARK 500 14 ARG A 7 NE - CZ - NH1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 15 TYR A 63 CB - CG - CD2 ANGL. DEV. = -3.8 DEGREES
REMARK 500 17 ARG A 45 NE - CZ - NH1 ANGL. DEV. = 3.3 DEGREES
REMARK 500 17 ARG A 67 NE - CZ - NH1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 18 ARG A 7 NE - CZ - NH1 ANGL. DEV. = 3.6 DEGREES
REMARK 500 18 ARG A 67 NE - CZ - NH1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 20 ARG A 45 NE - CZ - NH1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 20 ARG A 67 NH1 - CZ - NH2 ANGL. DEV. = -19.6 DEGREES
REMARK 500 20 ARG A 67 NE - CZ - NH1 ANGL. DEV. = -6.0 DEGREES
REMARK 500 20 ARG A 67 NE - CZ - NH2 ANGL. DEV. = 5.2 DEGREES
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 GLN A 2 -68.53 61.89
REMARK 500 1 THR A 41 74.78 -100.29
REMARK 500 1 PHE A 46 27.02 -70.16
REMARK 500 2 GLN A 30 -53.55 -26.39
REMARK 500 3 GLN A 2 -6.04 49.77
REMARK 500 4 GLN A 2 -59.99 67.18
REMARK 500 4 PHE A 46 -2.77 -59.81
REMARK 500 4 LYS A 69 -46.21 62.02
REMARK 500 5 GLN A 2 -45.22 63.12
REMARK 500 5 LYS A 66 -60.64 77.43
REMARK 500 5 ALA A 70 30.29 -84.41
REMARK 500 6 GLN A 2 47.44 -81.50
REMARK 500 6 LYS A 66 -144.28 -171.15
REMARK 500 6 LYS A 69 41.16 -74.33
REMARK 500 6 ALA A 70 -64.77 58.32
REMARK 500 7 CYS A 56 -163.37 -124.23
REMARK 500 7 LYS A 66 46.67 -84.33
REMARK 500 8 GLN A 2 42.11 -71.72
REMARK 500 8 LYS A 66 30.20 -98.89
REMARK 500 9 THR A 3 -82.92 32.23
REMARK 500 9 SER A 5 -60.94 -105.56
REMARK 500 9 PHE A 46 30.72 -83.26
REMARK 500 9 LYS A 66 -62.82 67.72
REMARK 500 10 THR A 3 -82.19 40.38
REMARK 500 10 LYS A 66 -42.41 52.82
REMARK 500 11 THR A 3 -67.61 20.09
REMARK 500 11 VAL A 40 -67.61 -92.33
REMARK 500 11 THR A 41 92.08 -67.34
REMARK 500 11 PHE A 46 17.89 -69.70
REMARK 500 11 GLN A 62 -69.10 -90.85
REMARK 500 11 ARG A 67 119.72 -39.61
REMARK 500 12 VAL A 40 -62.84 -104.02
REMARK 500 12 PHE A 46 26.48 -71.89
REMARK 500 12 THR A 65 -61.85 -96.69
REMARK 500 12 ARG A 67 87.00 -4.20
REMARK 500 12 ALA A 70 -39.44 66.68
REMARK 500 13 GLN A 2 42.85 -69.39
REMARK 500 14 GLN A 2 49.20 -77.87
REMARK 500 15 GLN A 2 -59.67 -2.57
REMARK 500 15 PHE A 46 24.08 -78.29
REMARK 500 15 CYS A 56 -159.29 -131.94
REMARK 500 15 LYS A 66 -113.28 -130.66
REMARK 500 16 GLN A 2 39.03 -83.15
REMARK 500 16 LEU A 4 -31.94 -39.19
REMARK 500 16 SER A 5 -62.05 -106.08
REMARK 500 16 PHE A 46 30.89 -74.76
REMARK 500 16 ARG A 67 74.62 40.83
REMARK 500 16 ALA A 70 84.94 -57.77
REMARK 500 17 VAL A 40 -66.61 -102.16
REMARK 500 17 LYS A 69 84.45 -66.47
REMARK 500
REMARK 500 THIS ENTRY HAS 60 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS
REMARK 500
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH
REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED
REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.
REMARK 500 MODEL OMEGA
REMARK 500 GLN A 2 THR A 3 10 142.73
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 TYR A 63 0.13 SIDE CHAIN
REMARK 500 3 TYR A 63 0.09 SIDE CHAIN
REMARK 500 4 TYR A 63 0.06 SIDE CHAIN
REMARK 500 9 TYR A 63 0.09 SIDE CHAIN
REMARK 500 11 TYR A 63 0.08 SIDE CHAIN
REMARK 500 12 TYR A 63 0.14 SIDE CHAIN
REMARK 500 14 ARG A 43 0.13 SIDE CHAIN
REMARK 500 14 ARG A 45 0.08 SIDE CHAIN
REMARK 500 14 TYR A 63 0.16 SIDE CHAIN
REMARK 500 16 TYR A 63 0.08 SIDE CHAIN
REMARK 500 17 TYR A 63 0.12 SIDE CHAIN
REMARK 500 18 TYR A 63 0.13 SIDE CHAIN
REMARK 500 19 ARG A 67 0.12 SIDE CHAIN
REMARK 500 20 TYR A 63 0.12 SIDE CHAIN
REMARK 500 20 ARG A 67 0.15 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY
REMARK 500
REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY
REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER
REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME;
REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
REMARK 500 I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI ANGLE
REMARK 500 1 SER A 5 -11.17
REMARK 500 2 LEU A 4 -10.16
REMARK 500 4 SER A 5 -10.04
REMARK 500 5 LEU A 4 -10.40
REMARK 500 5 SER A 5 -12.41
REMARK 500 6 MET A 1 -11.28
REMARK 500 7 SER A 5 -11.55
REMARK 500 8 SER A 5 -10.96
REMARK 500 9 GLN A 2 11.26
REMARK 500 9 SER A 5 -10.95
REMARK 500 10 GLN A 2 13.95
REMARK 500 10 THR A 3 -10.53
REMARK 500 10 SER A 5 -11.59
REMARK 500 11 GLN A 2 10.39
REMARK 500 11 GLN A 62 -10.99
REMARK 500 12 LEU A 4 -11.74
REMARK 500 12 SER A 5 -10.53
REMARK 500 13 ARG A 45 -10.08
REMARK 500 14 SER A 5 -11.09
REMARK 500 16 MET A 1 -10.71
REMARK 500 17 LYS A 66 10.12
REMARK 500 18 SER A 5 -10.06
REMARK 500 20 SER A 5 -10.31
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1ZUG A 1 71 UNP P03036 RCRO_BP434 1 71
SEQRES 1 A 71 MET GLN THR LEU SER GLU ARG LEU LYS LYS ARG ARG ILE
SEQRES 2 A 71 ALA LEU LYS MET THR GLN THR GLU LEU ALA THR LYS ALA
SEQRES 3 A 71 GLY VAL LYS GLN GLN SER ILE GLN LEU ILE GLU ALA GLY
SEQRES 4 A 71 VAL THR LYS ARG PRO ARG PHE LEU PHE GLU ILE ALA MET
SEQRES 5 A 71 ALA LEU ASN CYS ASP PRO VAL TRP LEU GLN TYR GLY THR
SEQRES 6 A 71 LYS ARG GLY LYS ALA ALA
HELIX 1 1 LEU A 4 ALA A 14 1 11
HELIX 2 2 GLN A 19 LYS A 25 1 7
HELIX 3 3 GLN A 30 GLU A 37 1 8
HELIX 4 4 LEU A 47 LEU A 54 1 8
HELIX 5 5 PRO A 58 TYR A 63 1 6
CISPEP 1 LYS A 69 ALA A 70 7 -6.75
CISPEP 2 LYS A 69 ALA A 70 8 5.35
CISPEP 3 GLY A 68 LYS A 69 14 -0.31
CISPEP 4 GLY A 68 LYS A 69 15 7.52
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