Header list of 1s04.pdb file
Complete list - b 5 2 Bytes
HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 29-DEC-03 1S04
TITLE SOLUTION NMR STRUCTURE OF PROTEIN PF0455 FROM PYROCOCCUS FURIOSUS.
TITLE 2 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET PFR13
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: HYPOTHETICAL PROTEIN PF0455;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS FURIOSUS;
SOURCE 3 ORGANISM_TAXID: 2261;
SOURCE 4 GENE: PF0455;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 511693;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21;
SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PPFR13-21.2
KEYWDS STRUCTURAL GENOMICS, PFR13, PF0455, REDUCED-DIMENSIONALITY, GFT,
KEYWDS 2 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM, NESG, PROTEIN STRUCTURE
KEYWDS 3 INITIATIVE, PSI, UNKNOWN FUNCTION
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR G.LIU,R.XIAO,D.K.SUKUMARAN,T.ACTON,G.T.MONTELIONE,T.SZYPERSKI,
AUTHOR 2 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG)
REVDAT 4 05-FEB-20 1S04 1 REMARK
REVDAT 3 24-FEB-09 1S04 1 VERSN
REVDAT 2 25-JAN-05 1S04 1 AUTHOR
REVDAT 1 04-JAN-05 1S04 0
JRNL AUTH G.LIU,R.XIAO,D.K.SUKUMARAN,T.ACTON,G.T.MONTELIONE,
JRNL AUTH 2 T.SZYPERSKI
JRNL TITL SOLUTION STRUCTURE OF THE HYPOTHETICAL PROTEIN PF0455 FROM
JRNL TITL 2 PYROCOCCUS FURIOSUS: NORTHEAST STRUCTURAL GENOMICS
JRNL TITL 3 CONSORTIUM TARGET PFR13
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : DYANA 1.5
REMARK 3 AUTHORS : GUNTERT
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1S04 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 30-DEC-03.
REMARK 100 THE DEPOSITION ID IS D_1000021198.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 6.5
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 20 MM MES, 100 MM NACL, 10 MM
REMARK 210 DTT, 5 MM CACL2, 0.02% NAN3, 95%
REMARK 210 H2O/5% D2O, PROTEIN U-15N,13C
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_13C-SEPARATED_NOESY; 3D_15N
REMARK 210 -SEPARATED_NOESY; HNHA; 3D RD
REMARK 210 HCCHCOSY; GFT (4,3)D HNNCACBCA;
REMARK 210 GFT (4,3)D HNN(CO)CACBCA
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 : XEASY 1.3, NMRPIPE 1.0
REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED
REMARK 210 ANNEALING, TORSION ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST
REMARK 210 RESTRAINT VIOLATIONS
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 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 H ILE A 40 O VAL A 49 1.55
REMARK 500 O PHE A 60 H LEU A 64 1.57
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 LYS A 21 -114.12 -125.70
REMARK 500 1 ARG A 25 104.59 158.46
REMARK 500 1 LEU A 26 133.66 -39.30
REMARK 500 1 ASP A 38 -166.45 -164.88
REMARK 500 1 VAL A 72 -52.44 -133.99
REMARK 500 1 VAL A 76 148.73 -39.43
REMARK 500 1 LEU A 108 51.06 -100.74
REMARK 500 2 LYS A 21 -113.53 -123.04
REMARK 500 2 ARG A 25 114.50 171.64
REMARK 500 2 LEU A 26 135.40 -39.41
REMARK 500 2 TYR A 27 89.98 -69.24
REMARK 500 2 VAL A 72 -48.05 -139.60
REMARK 500 2 VAL A 76 148.60 -39.97
REMARK 500 2 GLU A 109 -98.21 -126.24
REMARK 500 3 LYS A 21 -111.37 -124.54
REMARK 500 3 ARG A 25 129.24 161.01
REMARK 500 3 LEU A 26 124.81 -37.43
REMARK 500 3 ASP A 28 -176.00 -178.52
REMARK 500 3 ASP A 38 -169.56 -164.33
REMARK 500 3 VAL A 76 152.05 -39.82
REMARK 500 4 LYS A 21 -115.27 -119.43
REMARK 500 4 LEU A 26 109.73 -55.65
REMARK 500 4 TYR A 27 173.37 -45.75
REMARK 500 4 VAL A 72 -53.98 -138.37
REMARK 500 4 VAL A 76 155.72 -38.47
REMARK 500 5 MET A 5 -159.26 -124.10
REMARK 500 5 LYS A 21 -116.24 -115.69
REMARK 500 5 ARG A 25 -178.36 175.74
REMARK 500 5 ASP A 28 -176.57 -68.96
REMARK 500 5 VAL A 72 -56.49 -152.46
REMARK 500 5 VAL A 76 150.70 -39.82
REMARK 500 5 GLU A 109 -101.03 -130.14
REMARK 500 6 LYS A 21 -114.68 -118.77
REMARK 500 6 ARG A 25 121.43 158.91
REMARK 500 6 LEU A 26 133.00 -39.04
REMARK 500 6 ASP A 28 -168.10 -101.19
REMARK 500 6 GLU A 43 40.19 39.14
REMARK 500 6 VAL A 72 -58.20 -137.30
REMARK 500 6 GLU A 109 -104.85 -146.67
REMARK 500 7 LYS A 21 -115.23 -126.15
REMARK 500 7 ARG A 25 101.14 175.88
REMARK 500 7 LEU A 26 141.41 -38.56
REMARK 500 7 VAL A 72 -58.78 -137.33
REMARK 500 7 VAL A 76 146.72 -38.81
REMARK 500 7 GLU A 109 -96.60 -69.40
REMARK 500 8 LYS A 21 -103.23 -126.23
REMARK 500 8 ARG A 25 110.09 170.27
REMARK 500 8 LEU A 26 135.84 -38.78
REMARK 500 8 VAL A 72 -46.44 -134.93
REMARK 500 8 VAL A 76 152.95 -39.51
REMARK 500
REMARK 500 THIS ENTRY HAS 137 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 6045 RELATED DB: BMRB
REMARK 900 CHEMICAL SHIFTS AND STRUCTURAL CONSTRAINTS
REMARK 900 RELATED ID: PFR13 RELATED DB: TARGETDB
DBREF 1S04 A 1 110 UNP Q8U3L1 Q8U3L1_PYRFU 1 110
SEQRES 1 A 110 MET GLU TRP GLU MET GLY LEU GLN GLU GLU PHE LEU GLU
SEQRES 2 A 110 LEU ILE LYS LEU ARG LYS LYS LYS ILE GLU GLY ARG LEU
SEQRES 3 A 110 TYR ASP GLU LYS ARG ARG GLN ILE LYS PRO GLY ASP VAL
SEQRES 4 A 110 ILE SER PHE GLU GLY GLY LYS LEU LYS VAL ARG VAL LYS
SEQRES 5 A 110 ALA ILE ARG VAL TYR ASN SER PHE ARG GLU MET LEU GLU
SEQRES 6 A 110 LYS GLU GLY LEU GLU ASN VAL LEU PRO GLY VAL LYS SER
SEQRES 7 A 110 ILE GLU GLU GLY ILE GLN VAL TYR ARG ARG PHE TYR ASP
SEQRES 8 A 110 GLU GLU LYS GLU LYS LYS TYR GLY VAL VAL ALA ILE GLU
SEQRES 9 A 110 ILE GLU PRO LEU GLU TYR
HELIX 1 1 GLN A 8 ARG A 18 1 11
HELIX 2 2 ASP A 28 ILE A 34 1 7
HELIX 3 3 SER A 59 GLU A 67 1 9
HELIX 4 4 SER A 78 TYR A 90 1 13
HELIX 5 5 ASP A 91 TYR A 98 1 8
SHEET 1 A 4 TRP A 3 MET A 5 0
SHEET 2 A 4 ILE A 40 PHE A 42 1 O SER A 41 N TRP A 3
SHEET 3 A 4 LEU A 47 ALA A 53 -1 O VAL A 49 N ILE A 40
SHEET 4 A 4 GLU A 104 GLU A 106 -1 O GLU A 104 N ALA A 53
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 - b 5 2 Bytes