Header list of 2hg7.pdb file
Complete list - r 9 2 Bytes
HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 26-JUN-06 2HG7
TITLE SOLUTION NMR STRUCTURE OF PHAGE-LIKE ELEMENT PBSX PROTEIN XKDW,
TITLE 2 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET SR355
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PHAGE-LIKE ELEMENT PBSX PROTEIN XKDW;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS;
SOURCE 3 ORGANISM_TAXID: 1423;
SOURCE 4 GENE: XKDW;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BC21(DE3)+MAGIC;
SOURCE 8 EXPRESSION_SYSTEM_VECTOR: PLASMID;
SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SR355-21.2
KEYWDS PHAGE-LIKE ELEMENT PBSX PROTEIN XKDW, DIMER, GFT NMR, STRUCTURAL
KEYWDS 2 GENOMICS, PSI, PROTEIN STRUCTURE INITIATIVE, NORTHEAST STRUCTURAL
KEYWDS 3 GENOMICS CONSORTIUM, NESG, UNKNOWN FUNCTION
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR G.LIU,D.PARISH,D.XU,H.ATREYA,D.SUKUMARAN,C.K.HO,M.JIANG,K.CUNNINGHAM,
AUTHOR 2 L.-C.MA,R.XIAO,J.LIU,M.BARAN,G.V.SWAPNA,T.B.ACTON,B.ROST,
AUTHOR 3 G.T.MONTELIONE,T.SZYPERSKI,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM
AUTHOR 4 (NESG)
REVDAT 3 09-MAR-22 2HG7 1 REMARK
REVDAT 2 24-FEB-09 2HG7 1 VERSN
REVDAT 1 22-AUG-06 2HG7 0
JRNL AUTH G.LIU,D.PARISH,D.XU,H.ATREYA,D.SUKUMARAN,C.K.HO,M.JIANG,
JRNL AUTH 2 K.CUNNINGHAM,L.-C.MA,R.XIAO,J.LIU,M.BARAN,G.V.T.SWAPNA,
JRNL AUTH 3 T.B.ACTON,B.ROST,G.T.MONTELIONE,T.SZYPERSKI
JRNL TITL SOLUTION NMR STRUCTURE OF PHAGE-LIKE ELEMENT PBSX PROTEIN
JRNL TITL 2 XKDW, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET SR355
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : VNMR 6.1C, CNS 1.1
REMARK 3 AUTHORS : VARIAN (VNMR), BRUNGER, A.T. (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2HG7 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 29-JUN-06.
REMARK 100 THE DEPOSITION ID IS D_1000038311.
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 : N.A.
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 0.02% NAN3, 100MM DTT, 5MM
REMARK 210 CACL2, 100MM NACL, 20MM MES, PH
REMARK 210 6.5, 95% H2O, 5% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : SIMULTANEOUS HETERONUCLEAR
REMARK 210 RESOLVED [1H,1H]-NOESY; GFT (4,3)
REMARK 210 D HNNCABCA; GFT (4,3)D CABCA(CO)
REMARK 210 NHN; GFT (4,3)D HABCAB(CO)NHN;
REMARK 210 GFT (4,3)D HCCH
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 : NMRPIPE 2.3, AUTOASSIGN 1.15.1,
REMARK 210 AUTOSTRUCTURE 2.0, CYANA 21
REMARK 210 METHOD USED : SIMULATED ANNEALING MOLECULAR
REMARK 210 DYNAMICS TORSION ANGLE DYNAMICS
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 PRO A 61
REMARK 465 PRO A 62
REMARK 465 ASP A 63
REMARK 465 GLN A 64
REMARK 465 VAL A 65
REMARK 465 GLU A 66
REMARK 465 LEU A 67
REMARK 465 LEU A 68
REMARK 465 ALA A 69
REMARK 465 GLN A 70
REMARK 465 GLU A 71
REMARK 465 LEU A 72
REMARK 465 SER A 73
REMARK 465 GLN A 74
REMARK 465 GLU A 75
REMARK 465 LYS A 76
REMARK 465 LEU A 77
REMARK 465 ALA A 78
REMARK 465 ARG A 79
REMARK 465 LYS A 80
REMARK 465 GLN A 81
REMARK 465 LEU A 82
REMARK 465 GLU A 83
REMARK 465 GLU A 84
REMARK 465 LEU A 85
REMARK 465 ASN A 86
REMARK 465 LYS A 87
REMARK 465 THR A 88
REMARK 465 LEU A 89
REMARK 465 GLY A 90
REMARK 465 ASN A 91
REMARK 465 GLU A 92
REMARK 465 LEU A 93
REMARK 465 SER A 94
REMARK 465 ASP A 95
REMARK 465 ILE A 96
REMARK 465 LYS A 97
REMARK 465 LEU A 98
REMARK 465 SER A 99
REMARK 465 LEU A 100
REMARK 465 LEU A 101
REMARK 465 SER A 102
REMARK 465 LEU A 103
REMARK 465 GLU A 104
REMARK 465 HIS A 105
REMARK 465 HIS A 106
REMARK 465 HIS A 107
REMARK 465 HIS A 108
REMARK 465 HIS A 109
REMARK 465 HIS A 110
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
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 18 -73.73 -141.58
REMARK 500 2 LYS A 18 -68.21 -145.89
REMARK 500 2 ARG A 37 46.71 -79.96
REMARK 500 3 LYS A 18 -62.21 -135.00
REMARK 500 3 GLU A 32 -58.95 -125.63
REMARK 500 3 ARG A 37 43.21 -85.94
REMARK 500 4 ARG A 17 -33.90 75.33
REMARK 500 5 LYS A 18 -72.82 -116.26
REMARK 500 5 ARG A 37 40.08 -83.13
REMARK 500 6 TYR A 11 79.84 -117.80
REMARK 500 6 LYS A 18 -69.64 -109.29
REMARK 500 6 ASN A 27 35.29 -95.91
REMARK 500 6 GLU A 32 -53.67 -125.23
REMARK 500 7 LYS A 18 -76.48 -116.38
REMARK 500 7 GLU A 32 -53.62 -121.10
REMARK 500 7 ARG A 37 49.03 -81.79
REMARK 500 7 ASN A 56 107.78 78.29
REMARK 500 8 LYS A 18 -60.16 -140.92
REMARK 500 8 ARG A 37 36.06 -87.50
REMARK 500 9 LYS A 18 -72.06 -125.05
REMARK 500 9 ARG A 37 41.80 -82.59
REMARK 500 9 ASN A 56 109.20 71.52
REMARK 500 9 PRO A 58 -177.88 -69.27
REMARK 500 10 ARG A 37 36.20 -92.57
REMARK 500 12 SER A 16 39.96 -84.07
REMARK 500 12 ARG A 17 -72.59 -95.49
REMARK 500 13 LYS A 18 -64.95 -109.95
REMARK 500 13 ARG A 37 35.93 -89.46
REMARK 500 14 SER A 16 37.43 -88.96
REMARK 500 14 LYS A 18 -67.32 -105.47
REMARK 500 14 ARG A 37 45.99 -85.88
REMARK 500 15 ARG A 17 -3.82 69.95
REMARK 500 15 TYR A 30 -168.09 -111.71
REMARK 500 15 GLU A 32 -61.67 -96.06
REMARK 500 15 ARG A 37 44.93 -82.65
REMARK 500 15 ASN A 56 99.00 63.45
REMARK 500 16 LYS A 18 -72.36 -146.06
REMARK 500 16 ARG A 37 39.53 -84.85
REMARK 500 17 LYS A 18 -69.41 -140.68
REMARK 500 17 ARG A 37 34.34 -90.25
REMARK 500 18 SER A 16 37.81 -83.48
REMARK 500 18 LYS A 18 -45.78 -145.05
REMARK 500 18 ARG A 37 48.02 -83.22
REMARK 500 19 SER A 16 36.73 -85.89
REMARK 500 19 ARG A 17 -60.34 -97.29
REMARK 500 19 ARG A 37 42.35 -82.13
REMARK 500 20 LYS A 18 -59.66 -140.40
REMARK 500 20 ARG A 37 36.18 -83.27
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: SR355 RELATED DB: TARGETDB
DBREF 2HG7 A 1 102 UNP P54342 XKDW_BACSU 1 103
SEQRES 1 A 110 MET ILE LEU TYR ASP ALA ILE MET TYR LYS TYR PRO ASN
SEQRES 2 A 110 ALA VAL SER ARG LYS ASP PHE GLU LEU ARG ASN ASP GLY
SEQRES 3 A 110 ASN GLY SER TYR ILE GLU LYS TRP ASN LEU ARG ALA PRO
SEQRES 4 A 110 LEU PRO THR GLN ALA GLU LEU GLU THR TRP TRP GLU GLU
SEQRES 5 A 110 LEU GLN LYS ASN PRO PRO TYR GLU PRO PRO ASP GLN VAL
SEQRES 6 A 110 GLU LEU LEU ALA GLN GLU LEU SER GLN GLU LYS LEU ALA
SEQRES 7 A 110 ARG LYS GLN LEU GLU GLU LEU ASN LYS THR LEU GLY ASN
SEQRES 8 A 110 GLU LEU SER ASP ILE LYS LEU SER LEU LEU SER LEU GLU
SEQRES 9 A 110 HIS HIS HIS HIS HIS HIS
HELIX 1 1 ILE A 2 TYR A 11 1 10
HELIX 2 2 THR A 42 ASN A 56 1 15
SHEET 1 A 2 PHE A 20 ASN A 24 0
SHEET 2 A 2 SER A 29 TRP A 34 -1 O GLU A 32 N GLU A 21
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 9 2 Bytes