Header list of 2gzp.pdb file
Complete list - r 25 2 Bytes
HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 11-MAY-06 2GZP
TITLE SOLUTION NMR STRUCTURE OF Q8ZP25 FROM SALMONELLA TYPHIMURIUM LT2;
TITLE 2 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET STR70
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PUTATIVE CHAPERONE;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA TYPHIMURIUM;
SOURCE 3 ORGANISM_TAXID: 99287;
SOURCE 4 STRAIN: LT2;
SOURCE 5 GENE: Q8ZP25;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21 DE3 +MAGIC;
SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET21
KEYWDS NESG, GFT-NMR, PUTATIVE THIOL-DISULFIDE ISOMERASE, PSI, STRUCTURAL
KEYWDS 2 GENOMICS, PROTEIN STRUCTURE INITIATIVE, NORTHEAST STRUCTURAL
KEYWDS 3 GENOMICS CONSORTIUM, UNKNOWN FUNCTION
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR D.PARISH,G.LIU,Y.SHEN,C.HO,K.CUNNINGHAM,R.XIAO,G.V.T.SWAPNA,
AUTHOR 2 T.B.ACTON,G.T.MONTELIONE,T.SZYPERSKI,NORTHEAST STRUCTURAL GENOMICS
AUTHOR 3 CONSORTIUM (NESG)
REVDAT 3 13-JUL-11 2GZP 1 VERSN
REVDAT 2 24-FEB-09 2GZP 1 VERSN
REVDAT 1 27-JUN-06 2GZP 0
JRNL AUTH D.PARISH,G.LIU,Y.SHEN,C.K.HO,K.CUNNINGHAM,R.XIAO,
JRNL AUTH 2 G.V.T.SWAPNA,T.B.ACTON,G.T.MONTELIONE,T.SZYPERSKI
JRNL TITL SOLUTION NMR STRUCTURE OF Q8ZP24 FROM SALMONELLA TYPHIMURIUM
JRNL TITL 2 LT2.
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS 1.1
REMARK 3 AUTHORS : BRUNGER, ADAMS, CLORE, DELANO, GROS, GROSSE-
REMARK 3 KUNSTLEVE, JIANG, KUSZEWSKI, NILGES, PANNU, READ,
REMARK 3 RICE, SIMONSON, WARREN.
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 DISTANCE CONSTRAINTS FROM NOES
REMARK 3 ANGLE CONSTRAINTS FOR CLEAR SECONDARY STRUCTURE ONLY
REMARK 3 STEREOSPECIFIC ASSIGNMENTS BASED ON GLOMSA (HB) AND PARTIALLY
REMARK 3 LABELED SAMPLE (QG,QD)
REMARK 4
REMARK 4 2GZP COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-MAY-06.
REMARK 100 THE RCSB ID CODE IS RCSB037747.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 27
REMARK 210 PH : 6.5
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : NMR BUFFER, PH 6.5, 95% H20, 5%
REMARK 210 D20
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : GFT (4,3)D HNNCABCA; GFT (4,3)D
REMARK 210 CABCA(CO)NHN; GFT (4,3)D
REMARK 210 HABCAB(CO)NHN; GFT (4,3)D HCCH;
REMARK 210 SIM 13C-, 15N-RESOLVED [1H, 1H]
REMARK 210 NOESY; AROMATIC 13C-RESOLVED [1H,
REMARK 210 1H] NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 750 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : DYANA 1.5, CYANA 1.05, CYANA
REMARK 210 2.1, VNMR 6.1C, NMRPIPE 2.3,
REMARK 210 XEASY 1.3.1.3, AUTOSTRUCTURE
REMARK 210 2.0.0, AUTOASSIGN
REMARK 210 METHOD USED : CONSTRAINED SIMULATED ANNEALING
REMARK 210 TORSION ANGLE DYNAMICS MOLECULAR
REMARK 210 DYNAMICS WATER BATH REFINEMENT
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
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 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 LEU A 135
REMARK 465 GLU A 136
REMARK 465 HIS A 137
REMARK 465 HIS A 138
REMARK 465 HIS A 139
REMARK 465 HIS A 140
REMARK 465 HIS A 141
REMARK 465 HIS A 142
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 HA SER A 43 HB3 PRO A 93 1.35
REMARK 500 HG2 GLU A 131 H THR A 132 1.48
REMARK 500 HA GLU A 81 HD3 ARG A 90 1.52
REMARK 500 HH2 TRP A 19 HB2 PRO A 55 1.52
REMARK 500 HB2 SER A 108 HD13 ILE A 110 1.58
REMARK 500 HA TRP A 113 HD11 LEU A 116 1.60
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 ALA A 2 -171.23 63.02
REMARK 500 1 ASP A 4 -82.99 -67.78
REMARK 500 1 THR A 5 94.39 62.25
REMARK 500 1 PRO A 6 94.78 -62.82
REMARK 500 1 PHE A 7 -152.49 63.13
REMARK 500 1 SER A 8 -83.92 69.72
REMARK 500 1 ASP A 36 104.33 -160.75
REMARK 500 1 SER A 43 103.92 -59.88
REMARK 500 1 PRO A 45 103.98 -46.35
REMARK 500 1 ARG A 47 -171.85 68.51
REMARK 500 1 THR A 48 97.81 69.66
REMARK 500 1 GLU A 50 -167.94 64.21
REMARK 500 1 VAL A 51 77.20 59.87
REMARK 500 1 ASP A 76 -71.67 -61.97
REMARK 500 1 LEU A 77 -65.31 -154.52
REMARK 500 1 ASN A 88 73.77 56.75
REMARK 500 1 ARG A 91 -35.45 -178.00
REMARK 500 1 PRO A 112 109.30 -44.10
REMARK 500 1 TRP A 113 -37.76 72.00
REMARK 500 1 GLU A 131 173.31 177.72
REMARK 500 1 THR A 132 -70.35 74.48
REMARK 500 1 VAL A 133 77.42 52.05
REMARK 500 2 THR A 5 89.39 -154.85
REMARK 500 2 ARG A 17 106.97 -163.47
REMARK 500 2 SER A 42 -124.42 56.97
REMARK 500 2 SER A 43 -68.98 -179.77
REMARK 500 2 ARG A 46 -133.75 178.23
REMARK 500 2 ARG A 47 39.09 -86.13
REMARK 500 2 THR A 48 91.17 23.24
REMARK 500 2 PRO A 49 43.87 -79.80
REMARK 500 2 GLU A 50 28.76 -153.19
REMARK 500 2 VAL A 51 147.07 76.96
REMARK 500 2 SER A 52 149.51 79.74
REMARK 500 2 LEU A 77 -60.10 76.74
REMARK 500 2 ARG A 90 -163.87 59.94
REMARK 500 2 ARG A 91 30.95 -150.97
REMARK 500 2 HIS A 111 -54.06 -145.01
REMARK 500 2 ALA A 114 -56.66 -147.88
REMARK 500 2 PRO A 127 -78.07 -96.76
REMARK 500 2 ALA A 129 159.52 71.72
REMARK 500 2 THR A 132 -27.23 76.47
REMARK 500 3 ALA A 2 79.69 61.86
REMARK 500 3 SER A 8 40.55 -149.48
REMARK 500 3 ARG A 17 -133.95 -106.89
REMARK 500 3 TRP A 19 112.30 64.21
REMARK 500 3 SER A 42 174.50 59.77
REMARK 500 3 ARG A 46 -157.87 61.20
REMARK 500 3 PRO A 49 155.61 -46.49
REMARK 500 3 GLU A 50 -148.65 69.24
REMARK 500 3 VAL A 51 96.49 67.81
REMARK 500
REMARK 500 THIS ENTRY HAS 393 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: STR70 RELATED DB: TARGETDB
DBREF 2GZP A 1 134 UNP Q8ZP25 Q8ZP25_SALTY 1 134
SEQADV 2GZP LEU A 135 UNP Q8ZP25 EXPRESSION TAG
SEQADV 2GZP GLU A 136 UNP Q8ZP25 EXPRESSION TAG
SEQADV 2GZP HIS A 137 UNP Q8ZP25 EXPRESSION TAG
SEQADV 2GZP HIS A 138 UNP Q8ZP25 EXPRESSION TAG
SEQADV 2GZP HIS A 139 UNP Q8ZP25 EXPRESSION TAG
SEQADV 2GZP HIS A 140 UNP Q8ZP25 EXPRESSION TAG
SEQADV 2GZP HIS A 141 UNP Q8ZP25 EXPRESSION TAG
SEQADV 2GZP HIS A 142 UNP Q8ZP25 EXPRESSION TAG
SEQRES 1 A 142 MET ALA ASN ASP THR PRO PHE SER ALA LEU TRP GLN ARG
SEQRES 2 A 142 LEU LEU THR ARG GLY TRP GLN PRO VAL GLU ALA SER THR
SEQRES 3 A 142 VAL ASP ASP TRP ILE LYS ARG VAL GLY ASP GLY VAL ILE
SEQRES 4 A 142 LEU LEU SER SER ASP PRO ARG ARG THR PRO GLU VAL SER
SEQRES 5 A 142 ASP ASN PRO VAL MET ILE ALA GLU LEU LEU ARG GLU PHE
SEQRES 6 A 142 PRO GLN PHE ASP TRP GLN VAL ALA VAL ALA ASP LEU GLU
SEQRES 7 A 142 GLN SER GLU ALA ILE GLY ASP ARG PHE ASN VAL ARG ARG
SEQRES 8 A 142 PHE PRO ALA THR LEU VAL PHE THR ASP GLY LYS LEU ARG
SEQRES 9 A 142 GLY ALA LEU SER GLY ILE HIS PRO TRP ALA GLU LEU LEU
SEQRES 10 A 142 THR LEU MET ARG SER ILE VAL ASP THR PRO ALA ALA GLN
SEQRES 11 A 142 GLU THR VAL GLN LEU GLU HIS HIS HIS HIS HIS HIS
HELIX 1 1 SER A 8 THR A 16 1 9
HELIX 2 2 THR A 26 GLY A 35 1 10
HELIX 3 3 PRO A 55 PHE A 65 1 11
HELIX 4 4 GLU A 78 PHE A 87 1 10
HELIX 5 5 TRP A 113 VAL A 124 1 12
SHEET 1 A 5 TRP A 19 PRO A 21 0
SHEET 2 A 5 GLN A 71 VAL A 74 1 O VAL A 74 N GLN A 20
SHEET 3 A 5 ASP A 36 LEU A 40 1 N LEU A 40 O ALA A 73
SHEET 4 A 5 THR A 95 THR A 99 -1 O LEU A 96 N ILE A 39
SHEET 5 A 5 LYS A 102 LEU A 107 -1 O LEU A 107 N THR A 95
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