Header list of 1x93.pdb file
Complete list - r 25 2 Bytes
HEADER TRANSCRIPTION 19-AUG-04 1X93
TITLE NMR STRUCTURE OF HELICOBACTER PYLORI HP0222
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: HYPOTHETICAL PROTEIN HP0222;
COMPND 3 CHAIN: A, B;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HELICOBACTER PYLORI;
SOURCE 3 ORGANISM_TAXID: 85962;
SOURCE 4 STRAIN: 26695;
SOURCE 5 GENE: HP0222;
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: PET-BNK
KEYWDS HP0222, JHP0208, HELICOBACTER, PYLORI, TRANSCRIPTION, REGULATOR, ARC,
KEYWDS 2 METJ, MNT, PARG, COPG, REPA
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR A.POPESCU,A.KARPAY,D.ISRAEL,R.M.PEEK JR.,A.M.KREZEL
REVDAT 4 13-JUL-11 1X93 1 VERSN
REVDAT 3 24-FEB-09 1X93 1 VERSN
REVDAT 2 10-MAY-05 1X93 1 JRNL
REVDAT 1 22-MAR-05 1X93 0
JRNL AUTH A.POPESCU,A.KARPAY,D.A.ISRAEL,R.M.PEEK JR.,A.M.KREZEL
JRNL TITL HELICOBACTER PYLORI PROTEIN HP0222 BELONGS TO ARC/METJ
JRNL TITL 2 FAMILY OF TRANSCRIPTIONAL REGULATORS.
JRNL REF PROTEINS V. 59 303 2005
JRNL REFN ISSN 0887-3585
JRNL PMID 15723352
JRNL DOI 10.1002/PROT.20406
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : AMBER 7.0
REMARK 3 AUTHORS : CASE D.
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1X93 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-SEP-04.
REMARK 100 THE RCSB ID CODE IS RCSB030093.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 300
REMARK 210 PH : 4.2
REMARK 210 IONIC STRENGTH : 0
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : HP0222 1MM, 90% H2O, 10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D TOCSY; 2D NOESY; 3D_15N-
REMARK 210 SEPARATED_NOESY; 3D_13C-
REMARK 210 SEPARATED_NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 800 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWINNMR 2.6, SPARKY 3.106, CYANA
REMARK 210 1.0.6
REMARK 210 METHOD USED : NULL
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 80
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: MRGSHHHHHHGS PURIFICATION TAG WAS INCLUDED IN PROTEIN
REMARK 210 SEQUENCE
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: DIMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B
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 74
REMARK 465 ARG A 75
REMARK 465 GLY A 76
REMARK 465 SER A 77
REMARK 465 HIS A 78
REMARK 465 HIS A 79
REMARK 465 HIS A 80
REMARK 465 HIS A 81
REMARK 465 HIS A 82
REMARK 465 HIS A 83
REMARK 465 GLY A 84
REMARK 465 SER A 85
REMARK 465 MET B 74
REMARK 465 ARG B 75
REMARK 465 GLY B 76
REMARK 465 SER B 77
REMARK 465 HIS B 78
REMARK 465 HIS B 79
REMARK 465 HIS B 80
REMARK 465 HIS B 81
REMARK 465 HIS B 82
REMARK 465 HIS B 83
REMARK 465 GLY B 84
REMARK 465 SER B 85
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 63 NE - CZ - NH1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 2 ARG A 63 NE - CZ - NH1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 3 ARG B 63 NE - CZ - NH1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 5 ARG A 63 NE - CZ - NH1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 11 ARG A 63 NE - CZ - NH1 ANGL. DEV. = 3.3 DEGREES
REMARK 500 13 ARG A 63 NE - CZ - NH1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 15 ARG B 32 NE - CZ - NH1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 19 ARG A 63 NE - CZ - NH1 ANGL. DEV. = 3.5 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 GLU A 54 38.95 76.78
REMARK 500 1 GLU A 55 111.09 78.91
REMARK 500 1 SER A 56 27.19 -155.07
REMARK 500 1 LYS A 71 50.10 -157.78
REMARK 500 1 GLU B 54 38.52 85.05
REMARK 500 1 GLU B 55 125.11 69.09
REMARK 500 1 SER B 56 17.52 -171.06
REMARK 500 2 GLU A 54 59.67 70.32
REMARK 500 2 GLU A 55 83.74 48.12
REMARK 500 2 SER A 56 59.83 -141.80
REMARK 500 2 LYS A 71 30.86 -145.36
REMARK 500 2 ASP B 40 -77.67 58.04
REMARK 500 2 GLU B 54 53.42 72.90
REMARK 500 2 GLU B 55 102.14 73.15
REMARK 500 2 SER B 56 30.29 -152.99
REMARK 500 2 LYS B 71 68.75 -158.39
REMARK 500 3 GLU A 54 46.72 72.87
REMARK 500 3 GLU A 55 83.31 55.19
REMARK 500 3 LYS A 71 56.47 -153.74
REMARK 500 3 GLU B 55 80.70 57.51
REMARK 500 3 LYS B 71 74.19 -157.57
REMARK 500 4 GLU A 54 53.98 70.17
REMARK 500 4 GLU A 55 95.45 62.23
REMARK 500 4 SER A 56 39.07 -149.41
REMARK 500 4 LYS A 71 70.25 -160.13
REMARK 500 4 GLU B 54 43.96 70.08
REMARK 500 4 GLU B 55 103.26 54.40
REMARK 500 4 SER B 56 -46.58 -137.39
REMARK 500 4 VAL B 57 140.69 71.68
REMARK 500 4 LYS B 71 59.12 -158.97
REMARK 500 5 GLU A 55 98.19 60.10
REMARK 500 5 GLU B 54 62.93 65.19
REMARK 500 5 GLU B 55 81.66 47.64
REMARK 500 5 LYS B 71 64.77 -155.64
REMARK 500 6 GLU A 54 40.54 76.48
REMARK 500 6 GLU A 55 100.14 63.66
REMARK 500 6 SER A 56 37.15 -147.37
REMARK 500 6 GLU B 54 42.41 79.46
REMARK 500 6 GLU B 55 101.97 63.22
REMARK 500 6 SER B 56 26.76 -149.88
REMARK 500 6 LYS B 71 50.96 -152.02
REMARK 500 7 GLU A 54 43.23 75.03
REMARK 500 7 GLU A 55 111.92 69.56
REMARK 500 7 SER A 56 25.28 -151.99
REMARK 500 7 LYS A 71 48.03 -152.88
REMARK 500 7 GLU B 54 36.96 93.88
REMARK 500 7 GLU B 55 112.44 77.05
REMARK 500 7 SER B 56 25.37 -153.47
REMARK 500 7 LYS B 71 35.80 -154.63
REMARK 500 8 GLU A 54 47.23 84.46
REMARK 500
REMARK 500 THIS ENTRY HAS 133 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 6 TYR B 64 0.07 SIDE CHAIN
REMARK 500 9 TYR A 64 0.07 SIDE CHAIN
REMARK 500 11 TYR A 64 0.07 SIDE CHAIN
REMARK 500 20 TYR B 64 0.08 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1X93 A 31 73 UNP O25010 O25010_HELPY 31 73
DBREF 1X93 B 31 73 UNP O25010 O25010_HELPY 31 73
SEQADV 1X93 MET A 74 UNP O25010 CLONING ARTIFACT
SEQADV 1X93 ARG A 75 UNP O25010 CLONING ARTIFACT
SEQADV 1X93 GLY A 76 UNP O25010 CLONING ARTIFACT
SEQADV 1X93 SER A 77 UNP O25010 CLONING ARTIFACT
SEQADV 1X93 HIS A 78 UNP O25010 EXPRESSION TAG
SEQADV 1X93 HIS A 79 UNP O25010 EXPRESSION TAG
SEQADV 1X93 HIS A 80 UNP O25010 EXPRESSION TAG
SEQADV 1X93 HIS A 81 UNP O25010 EXPRESSION TAG
SEQADV 1X93 HIS A 82 UNP O25010 EXPRESSION TAG
SEQADV 1X93 HIS A 83 UNP O25010 EXPRESSION TAG
SEQADV 1X93 GLY A 84 UNP O25010 CLONING ARTIFACT
SEQADV 1X93 SER A 85 UNP O25010 CLONING ARTIFACT
SEQADV 1X93 MET B 74 UNP O25010 CLONING ARTIFACT
SEQADV 1X93 ARG B 75 UNP O25010 CLONING ARTIFACT
SEQADV 1X93 GLY B 76 UNP O25010 CLONING ARTIFACT
SEQADV 1X93 SER B 77 UNP O25010 CLONING ARTIFACT
SEQADV 1X93 HIS B 78 UNP O25010 EXPRESSION TAG
SEQADV 1X93 HIS B 79 UNP O25010 EXPRESSION TAG
SEQADV 1X93 HIS B 80 UNP O25010 EXPRESSION TAG
SEQADV 1X93 HIS B 81 UNP O25010 EXPRESSION TAG
SEQADV 1X93 HIS B 82 UNP O25010 EXPRESSION TAG
SEQADV 1X93 HIS B 83 UNP O25010 EXPRESSION TAG
SEQADV 1X93 GLY B 84 UNP O25010 CLONING ARTIFACT
SEQADV 1X93 SER B 85 UNP O25010 CLONING ARTIFACT
SEQRES 1 A 55 THR ARG ALA VAL SER LEU TYR PHE SER ASP GLU GLN TYR
SEQRES 2 A 55 GLN LYS LEU GLU LYS MET ALA ASN GLU GLU GLU GLU SER
SEQRES 3 A 55 VAL GLY SER TYR ILE LYS ARG TYR ILE LEU LYS ALA LEU
SEQRES 4 A 55 ARG LYS ILE GLU MET ARG GLY SER HIS HIS HIS HIS HIS
SEQRES 5 A 55 HIS GLY SER
SEQRES 1 B 55 THR ARG ALA VAL SER LEU TYR PHE SER ASP GLU GLN TYR
SEQRES 2 B 55 GLN LYS LEU GLU LYS MET ALA ASN GLU GLU GLU GLU SER
SEQRES 3 B 55 VAL GLY SER TYR ILE LYS ARG TYR ILE LEU LYS ALA LEU
SEQRES 4 B 55 ARG LYS ILE GLU MET ARG GLY SER HIS HIS HIS HIS HIS
SEQRES 5 B 55 HIS GLY SER
HELIX 1 1 SER A 39 GLU A 53 1 15
HELIX 2 2 GLY A 58 ARG A 70 1 13
HELIX 3 3 SER B 39 GLU B 53 1 15
HELIX 4 4 SER B 56 GLU B 73 1 18
SHEET 1 A 2 ARG A 32 PHE A 38 0
SHEET 2 A 2 ARG B 32 PHE B 38 -1 O LEU B 36 N VAL A 34
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