Header list of 1yww.pdb file
Complete list - r 2 2 Bytes
HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 18-FEB-05 1YWW
TITLE NMR STRUCTURE OF P. AERUGINOSA PROTEIN PA4738: NORTHEAST STRUCTURAL
TITLE 2 GENOMICS CONSORTIUM TARGET PAP2
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: HYPOTHETICAL PROTEIN PA4738;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA;
SOURCE 3 ORGANISM_TAXID: 287;
SOURCE 4 GENE: PA4738;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PET28B
KEYWDS STRUCTURAL GENOMICS, YJBJ, PSI, PROTEIN STRUCTURE INITIATIVE,
KEYWDS 2 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM, NESG, UNKNOWN FUNCTION
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR J.R.CORT,S.NI,G.T.MONTELIONE,M.A.KENNEDY,NORTHEAST STRUCTURAL
AUTHOR 2 GENOMICS CONSORTIUM (NESG)
REVDAT 4 02-MAR-22 1YWW 1 REMARK SEQADV
REVDAT 3 24-FEB-09 1YWW 1 VERSN
REVDAT 2 06-SEP-05 1YWW 1 JRNL AUTHOR
REVDAT 1 29-MAR-05 1YWW 0
JRNL AUTH J.R.CORT,S.NI,G.T.MONTELIONE,M.A.KENNEDY
JRNL TITL NMR STRUCTURE OF PSEUDOMONAS AERUGINOSA PROTEIN PA4738
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR NIH-XPLOR
REMARK 3 AUTHORS : BRUNGER,CLORE,KUSZEWSKI,SCHWIETERS, TJANDRA
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NOE DISTANCE RESTRAINTS WERE DETERMINED
REMARK 3 AUTOMATICALLY USING AUTOSTRUCTURE (G.T. MONTELIONE & Y.J. HUANG)
REMARK 3 STARTING FROM PEAK-PICKED NOESY DATA AND CHEMICAL SHIFT
REMARK 3 ASSIGNMENTS.
REMARK 4
REMARK 4 1YWW COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-MAR-05.
REMARK 100 THE DEPOSITION ID IS D_1000032014.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 7.8
REMARK 210 IONIC STRENGTH : 1 MOLAR NACL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1 MM U-13C, 15N PA4738, 1.0 M
REMARK 210 NACL, 20 MM TRIS, PH 7.8; 1 MM U-
REMARK 210 13C, 15N PA4738, 1.0 M NACL, 20
REMARK 210 MM TRIS, PH 7.8
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_13C-SEPARATED_NOESY; 3D_15N
REMARK 210 -SEPARATED_NOESY; 4D_13C-
REMARK 210 SEPARATED_NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : SPARKY 3.106, AUTOSTRUCTURE
REMARK 210 2.1.0, TALOS 2003
REMARK 210 METHOD USED : MOLECULAR DYNAMICS AND SIMULATED
REMARK 210 ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 23
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : LOW ENERGY STRUCTURES WITH
REMARK 210 FEWEST 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 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 -19
REMARK 465 GLY A -18
REMARK 465 SER A -17
REMARK 465 SER A -16
REMARK 465 HIS A -15
REMARK 465 HIS A -14
REMARK 465 HIS A -13
REMARK 465 HIS A -12
REMARK 465 HIS A -11
REMARK 465 HIS A -10
REMARK 465 SER A -9
REMARK 465 SER A -8
REMARK 465 GLY A -7
REMARK 465 LEU A -6
REMARK 465 VAL A -5
REMARK 465 PRO A -4
REMARK 465 ARG A -3
REMARK 465 GLY A -2
REMARK 465 SER A -1
REMARK 465 HIS A 0
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 OE1 GLU A 19 HH12 ARG A 64 1.59
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 30 46.47 -75.51
REMARK 500 1 ALA A 31 -91.21 -100.83
REMARK 500 1 ALA A 32 -79.64 -138.96
REMARK 500 1 TYR A 47 -74.01 -80.40
REMARK 500 1 TRP A 49 -168.60 -103.17
REMARK 500 2 SER A 3 103.73 -162.61
REMARK 500 2 LYS A 9 30.77 -93.00
REMARK 500 2 GLN A 30 97.22 -67.35
REMARK 500 2 ALA A 32 -76.94 -77.13
REMARK 500 2 TYR A 47 -71.60 -91.66
REMARK 500 2 TRP A 49 -168.83 -106.12
REMARK 500 3 ALA A 31 -76.69 -101.52
REMARK 500 4 ALA A 31 -66.44 -154.73
REMARK 500 4 ALA A 32 -153.92 -90.37
REMARK 500 4 ASP A 33 -70.04 -58.35
REMARK 500 5 ALA A 31 90.15 -68.06
REMARK 500 5 ARG A 64 74.76 -118.47
REMARK 500 6 ASP A 4 108.33 67.84
REMARK 500 6 ALA A 32 -163.79 -108.21
REMARK 500 6 HIS A 35 157.78 55.98
REMARK 500 6 TYR A 47 -70.98 -97.24
REMARK 500 6 ARG A 64 69.22 -101.85
REMARK 500 7 ASN A 2 -79.54 -126.51
REMARK 500 7 ASP A 4 117.05 68.68
REMARK 500 7 TRP A 21 -93.53 -111.78
REMARK 500 7 HIS A 35 155.51 174.30
REMARK 500 8 ALA A 32 -157.70 -117.78
REMARK 500 8 ASP A 33 -77.75 -50.81
REMARK 500 8 TYR A 47 -61.62 -102.07
REMARK 500 9 ASN A 2 -68.65 -177.19
REMARK 500 9 ARG A 20 -71.30 -90.49
REMARK 500 9 ALA A 31 -83.30 -99.83
REMARK 500 10 ALA A 32 144.03 -172.68
REMARK 500 10 HIS A 35 149.05 -174.00
REMARK 500 11 SER A 3 42.40 -79.62
REMARK 500 11 LEU A 24 105.32 -59.48
REMARK 500 11 ALA A 32 -96.00 -117.32
REMARK 500 11 HIS A 35 153.33 178.94
REMARK 500 12 ALA A 31 96.19 66.91
REMARK 500 12 TYR A 47 -69.56 -109.41
REMARK 500 13 TRP A 21 -66.43 -93.13
REMARK 500 13 ALA A 31 -151.37 -161.07
REMARK 500 13 ALA A 32 -155.63 -71.33
REMARK 500 14 ASN A 2 -156.79 -134.59
REMARK 500 14 ALA A 31 67.68 63.89
REMARK 500 15 SER A 3 174.77 61.46
REMARK 500 15 GLN A 30 72.81 -152.15
REMARK 500 15 ALA A 31 47.53 177.27
REMARK 500 15 HIS A 35 156.05 53.45
REMARK 500 15 TYR A 47 -69.16 -98.21
REMARK 500
REMARK 500 THIS ENTRY HAS 64 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: PAP2 RELATED DB: TARGETDB
DBREF 1YWW A 1 65 UNP Q9HV61 Y4738_PSEAE 1 65
SEQADV 1YWW MET A -19 UNP Q9HV61 CLONING ARTIFACT
SEQADV 1YWW GLY A -18 UNP Q9HV61 CLONING ARTIFACT
SEQADV 1YWW SER A -17 UNP Q9HV61 CLONING ARTIFACT
SEQADV 1YWW SER A -16 UNP Q9HV61 CLONING ARTIFACT
SEQADV 1YWW HIS A -15 UNP Q9HV61 CLONING ARTIFACT
SEQADV 1YWW HIS A -14 UNP Q9HV61 CLONING ARTIFACT
SEQADV 1YWW HIS A -13 UNP Q9HV61 CLONING ARTIFACT
SEQADV 1YWW HIS A -12 UNP Q9HV61 CLONING ARTIFACT
SEQADV 1YWW HIS A -11 UNP Q9HV61 CLONING ARTIFACT
SEQADV 1YWW HIS A -10 UNP Q9HV61 CLONING ARTIFACT
SEQADV 1YWW SER A -9 UNP Q9HV61 CLONING ARTIFACT
SEQADV 1YWW SER A -8 UNP Q9HV61 CLONING ARTIFACT
SEQADV 1YWW GLY A -7 UNP Q9HV61 CLONING ARTIFACT
SEQADV 1YWW LEU A -6 UNP Q9HV61 CLONING ARTIFACT
SEQADV 1YWW VAL A -5 UNP Q9HV61 CLONING ARTIFACT
SEQADV 1YWW PRO A -4 UNP Q9HV61 CLONING ARTIFACT
SEQADV 1YWW ARG A -3 UNP Q9HV61 CLONING ARTIFACT
SEQADV 1YWW GLY A -2 UNP Q9HV61 CLONING ARTIFACT
SEQADV 1YWW SER A -1 UNP Q9HV61 CLONING ARTIFACT
SEQADV 1YWW HIS A 0 UNP Q9HV61 CLONING ARTIFACT
SEQRES 1 A 85 MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY
SEQRES 2 A 85 LEU VAL PRO ARG GLY SER HIS MET ASN SER ASP VAL ILE
SEQRES 3 A 85 LYS GLY LYS TRP LYS GLN LEU THR GLY LYS ILE LYS GLU
SEQRES 4 A 85 ARG TRP GLY ASP LEU THR ASP ASP ASP LEU GLN ALA ALA
SEQRES 5 A 85 ASP GLY HIS ALA GLU TYR LEU VAL GLY LYS LEU GLN GLU
SEQRES 6 A 85 ARG TYR GLY TRP SER LYS GLU ARG ALA GLU GLN GLU VAL
SEQRES 7 A 85 ARG ASP PHE SER ASP ARG LEU
HELIX 1 1 LYS A 9 TRP A 21 1 13
HELIX 2 2 THR A 25 GLN A 30 1 6
HELIX 3 3 HIS A 35 TYR A 47 1 13
HELIX 4 4 SER A 50 ARG A 64 1 15
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