Header list of 1r4t.pdb file
Complete list - r 2 2 Bytes
HEADER TOXIN 08-OCT-03 1R4T
TITLE SOLUTION STRUCTURE OF EXOENZYME S
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: EXOENZYME S;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: GAP-DOMAIN (RESIDUES 96-234);
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA;
SOURCE 3 ORGANISM_TAXID: 287;
SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);
SOURCE 5 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 6 EXPRESSION_SYSTEM_STRAIN: BL21-DE3;
SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PGEX-2T
KEYWDS EXOS, PSEUDOMONAS AERUGINOSA, GAP, TOXIN, VIRULENCE FACTOR, SIGNAL
KEYWDS 2 TRANSDUCTION
EXPDTA SOLUTION NMR
NUMMDL 23
AUTHOR G.M.LANGDON,D.LEITNER,D.LABUDDE,R.KUHNE,P.SCHMIEDER,K.AKTORIES,
AUTHOR 2 H.O.OSCHKINAT,G.SCHMIDT
REVDAT 3 02-MAR-22 1R4T 1 REMARK SEQADV
REVDAT 2 24-FEB-09 1R4T 1 VERSN
REVDAT 1 12-APR-05 1R4T 0
JRNL AUTH G.M.LANGDON,D.LEITNER,D.LABUDDE,R.KUHNE,P.SCHMIEDER,
JRNL AUTH 2 K.AKTORIES,H.O.OSCHKINAT,G.SCHMIDT
JRNL TITL SOLUTION STRUCTURE OF THE N-TERMINAL GTPASE ACTIVATING
JRNL TITL 2 DOMAIN OF PSEUDOMONAS AERUGINOSA EXOENZYME S
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR 2.6, AMBER 7
REMARK 3 AUTHORS : BRUKER (XWINNMR), CASE (AMBER)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1R4T COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-OCT-03.
REMARK 100 THE DEPOSITION ID IS D_1000020437.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 7.4
REMARK 210 IONIC STRENGTH : 0.05
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 0.5-1.2 MM EXOS [U-95% 13C; U
REMARK 210 -90% 15N]50MM PHOSPHATE BUFFER
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 3D_13C
REMARK 210 -SEPARATED_NOESY; 3D_15N-
REMARK 210 SEPARATED_NOESY; 2D TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 750 MHZ
REMARK 210 SPECTROMETER MODEL : DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : SPARKY 3.106, XWINNMR 2.6, DYANA
REMARK 210 1.6
REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 71
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 23
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH ACCEPTABLE
REMARK 210 COVALENT GEOMETRY,STRUCTURES
REMARK 210 WITH FAVORABLE NON-BOND ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 3D
REMARK 210 HOMONUCLEAR TECHNIQUES.
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 1-23
REMARK 465 RES C SSSEQI
REMARK 465 GLY A 93
REMARK 465 SER A 94
REMARK 465 ALA A 95
REMARK 465 SER A 96
REMARK 465 SER A 97
REMARK 465 ALA A 98
REMARK 465 VAL A 99
REMARK 465 VAL A 100
REMARK 465 PHE A 101
REMARK 465 LYS A 102
REMARK 465 GLN A 103
REMARK 465 MET A 104
REMARK 465 VAL A 105
REMARK 465 LEU A 106
REMARK 465 GLN A 107
REMARK 465 GLN A 108
REMARK 465 ALA A 109
REMARK 465 LEU A 110
REMARK 465 ALA A 233
REMARK 465 ASP A 234
REMARK 465 TYR A 235
REMARK 465 PRO A 236
REMARK 465 TYR A 237
REMARK 465 ASP A 238
REMARK 465 VAL A 239
REMARK 465 PRO A 240
REMARK 465 ASP A 241
REMARK 465 TYR A 242
REMARK 465 ALA A 243
REMARK 465 SER A 244
REMARK 465 LEU A 245
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 HD23 LEU A 117 HD21 LEU A 152 0.98
REMARK 500 HD13 LEU A 171 HG12 VAL A 213 1.13
REMARK 500 O GLU A 134 H LEU A 138 1.23
REMARK 500 HG21 THR A 127 H GLY A 130 1.31
REMARK 500 O ILE A 176 HE1 TRP A 184 1.35
REMARK 500 O ILE A 176 H ILE A 179 1.37
REMARK 500 O GLY A 143 H SER A 147 1.41
REMARK 500 O SER A 147 H ALA A 151 1.49
REMARK 500 O ARG A 165 H GLY A 169 1.52
REMARK 500 O VAL A 217 H ARG A 221 1.57
REMARK 500 O LEU A 202 H ILE A 206 1.58
REMARK 500 O ARG A 203 OG1 THR A 207 1.98
REMARK 500 O GLY A 130 N GLU A 134 2.10
REMARK 500 O GLU A 134 N LEU A 138 2.15
REMARK 500 O ILE A 176 NE1 TRP A 184 2.18
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 133 -63.48 -96.74
REMARK 500 1 ASP A 142 -11.15 86.61
REMARK 500 1 ALA A 180 144.64 -38.93
REMARK 500 1 TRP A 184 36.25 -76.02
REMARK 500 1 ASP A 197 -74.73 -88.54
REMARK 500 1 SER A 199 -66.17 -127.10
REMARK 500 2 LEU A 126 172.74 -46.64
REMARK 500 2 SER A 140 -154.82 -98.34
REMARK 500 2 ASP A 142 -11.08 85.49
REMARK 500 2 ASP A 197 -71.91 -72.89
REMARK 500 3 LEU A 126 -176.20 -60.43
REMARK 500 3 ASP A 142 -7.39 84.43
REMARK 500 3 ALA A 180 140.98 -38.41
REMARK 500 3 ASP A 197 -74.41 -69.89
REMARK 500 4 SER A 140 -98.99 153.90
REMARK 500 4 ASP A 142 17.99 52.51
REMARK 500 4 ALA A 180 145.36 -37.48
REMARK 500 4 ASP A 197 -74.58 -65.89
REMARK 500 4 SER A 199 -65.48 -108.41
REMARK 500 5 SER A 140 -157.96 -94.34
REMARK 500 5 SER A 199 -64.22 -105.70
REMARK 500 6 LEU A 126 -155.03 -58.80
REMARK 500 6 THR A 127 169.02 174.82
REMARK 500 6 SER A 140 -158.38 -93.06
REMARK 500 6 ASP A 142 -4.57 82.26
REMARK 500 6 ALA A 180 143.33 -38.02
REMARK 500 6 ASP A 197 -73.12 -89.41
REMARK 500 6 SER A 199 -67.14 -135.81
REMARK 500 7 ASP A 142 -15.60 86.52
REMARK 500 7 SER A 199 -64.10 -106.90
REMARK 500 8 LEU A 126 172.65 -46.61
REMARK 500 8 ASP A 142 -6.52 82.77
REMARK 500 8 ALA A 180 144.43 -32.44
REMARK 500 8 TRP A 184 33.49 -75.71
REMARK 500 9 LEU A 126 163.31 -41.89
REMARK 500 9 SER A 140 -148.89 -95.17
REMARK 500 9 ASP A 142 -7.18 82.05
REMARK 500 9 ALA A 180 143.89 -38.16
REMARK 500 9 TRP A 184 32.51 -74.98
REMARK 500 9 ASP A 197 -72.35 -68.83
REMARK 500 10 GLU A 134 -34.61 -130.02
REMARK 500 10 LEU A 138 3.67 -67.59
REMARK 500 10 SER A 140 -153.88 -87.79
REMARK 500 10 ASP A 142 -6.56 83.91
REMARK 500 10 TRP A 184 31.82 -76.83
REMARK 500 10 SER A 199 -66.11 -103.11
REMARK 500 11 ARG A 133 -61.05 -96.11
REMARK 500 11 SER A 140 -100.29 154.87
REMARK 500 11 ASP A 142 18.01 51.65
REMARK 500 11 TRP A 184 31.34 -74.70
REMARK 500
REMARK 500 THIS ENTRY HAS 110 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 5957 RELATED DB: BMRB
DBREF 1R4T A 96 234 UNP Q93SQ1 Q93SQ1_PSEAE 96 234
SEQADV 1R4T GLY A 93 UNP Q93SQ1 CLONING ARTIFACT
SEQADV 1R4T SER A 94 UNP Q93SQ1 CLONING ARTIFACT
SEQADV 1R4T ALA A 95 UNP Q93SQ1 CLONING ARTIFACT
SEQADV 1R4T TYR A 235 UNP Q93SQ1 CLONING ARTIFACT
SEQADV 1R4T PRO A 236 UNP Q93SQ1 CLONING ARTIFACT
SEQADV 1R4T TYR A 237 UNP Q93SQ1 CLONING ARTIFACT
SEQADV 1R4T ASP A 238 UNP Q93SQ1 CLONING ARTIFACT
SEQADV 1R4T VAL A 239 UNP Q93SQ1 CLONING ARTIFACT
SEQADV 1R4T PRO A 240 UNP Q93SQ1 CLONING ARTIFACT
SEQADV 1R4T ASP A 241 UNP Q93SQ1 CLONING ARTIFACT
SEQADV 1R4T TYR A 242 UNP Q93SQ1 CLONING ARTIFACT
SEQADV 1R4T ALA A 243 UNP Q93SQ1 CLONING ARTIFACT
SEQADV 1R4T SER A 244 UNP Q93SQ1 CLONING ARTIFACT
SEQADV 1R4T LEU A 245 UNP Q93SQ1 CLONING ARTIFACT
SEQRES 1 A 153 GLY SER ALA SER SER ALA VAL VAL PHE LYS GLN MET VAL
SEQRES 2 A 153 LEU GLN GLN ALA LEU PRO MET THR LEU LYS GLY LEU ASP
SEQRES 3 A 153 LYS ALA SER GLU LEU ALA THR LEU THR PRO GLU GLY LEU
SEQRES 4 A 153 ALA ARG GLU HIS SER ARG LEU ALA SER GLY ASP GLY ALA
SEQRES 5 A 153 LEU ARG SER LEU SER THR ALA LEU ALA GLY ILE ARG ALA
SEQRES 6 A 153 GLY SER GLN VAL GLU GLU SER ARG ILE GLN ALA GLY ARG
SEQRES 7 A 153 LEU LEU GLU ARG SER ILE GLY GLY ILE ALA LEU GLN GLN
SEQRES 8 A 153 TRP GLY THR THR GLY GLY ALA ALA SER GLN LEU VAL LEU
SEQRES 9 A 153 ASP ALA SER PRO GLU LEU ARG ARG GLU ILE THR ASP GLN
SEQRES 10 A 153 LEU HIS GLN VAL MET SER GLU VAL ALA LEU LEU ARG GLN
SEQRES 11 A 153 ALA VAL GLU SER GLU VAL SER ARG VAL SER ALA ASP TYR
SEQRES 12 A 153 PRO TYR ASP VAL PRO ASP TYR ALA SER LEU
HELIX 1 1 PRO A 111 LYS A 119 1 9
HELIX 2 2 LYS A 119 ALA A 124 1 6
HELIX 3 3 THR A 127 ARG A 133 1 7
HELIX 4 4 ARG A 133 ALA A 139 1 7
HELIX 5 5 GLY A 143 ALA A 157 1 15
HELIX 6 6 VAL A 161 GLU A 173 1 13
HELIX 7 7 GLN A 182 TRP A 184 5 3
HELIX 8 8 GLY A 189 ALA A 198 1 10
HELIX 9 9 SER A 199 VAL A 231 1 33
SHEET 1 A 2 SER A 175 ILE A 176 0
SHEET 2 A 2 ILE A 179 ALA A 180 -1 O ILE A 179 N ILE A 176
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