Header list of 1jw3.pdb file
Complete list - b 23 2 Bytes
HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 02-SEP-01 1JW3
TITLE SOLUTION STRUCTURE OF METHANOBACTERIUM THERMOAUTOTROPHICUM PROTEIN
TITLE 2 1598. ONTARIO CENTRE FOR STRUCTURAL PROTEOMICS TARGET MTH1598_1_140;
TITLE 3 NORTHEAST STRUCTURAL GENOMICS TARGET TT6
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CONSERVED HYPOTHETICAL PROTEIN MTH1598;
COMPND 3 CHAIN: A
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: METHANOTHERMOBACTER THERMAUTOTROPHICUS;
SOURCE 3 ORGANISM_TAXID: 145262;
SOURCE 4 PLASMID: PET15B
KEYWDS MTH1598, HYPOTHETICAL PROTEIN, STRUCTURAL GENOMICS, PROTEIN STRUCTURE
KEYWDS 2 INITIATIVE, OCSP, NESG, BETA-ALPHA-BETA SANDWICH FOLD, PSI,
KEYWDS 3 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM, UNKNOWN FUNCTION
EXPDTA SOLUTION NMR
NUMMDL 10
AUTHOR X.CHANG,G.CONNELLY,A.YEE,M.A.KENNEDY,A.M.EDWARDS,C.H.ARROWSMITH,
AUTHOR 2 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG)
REVDAT 6 23-FEB-22 1JW3 1 REMARK
REVDAT 5 24-FEB-09 1JW3 1 VERSN
REVDAT 4 25-JAN-05 1JW3 1 AUTHOR KEYWDS
REVDAT 3 12-OCT-04 1JW3 1 KEYWDS TITLE REMARK
REVDAT 2 01-APR-03 1JW3 1 JRNL
REVDAT 1 27-FEB-02 1JW3 0
JRNL AUTH A.YEE,X.CHANG,A.PINEDA-LUCENA,B.WU,A.SEMESI,B.LE,T.RAMELOT,
JRNL AUTH 2 G.M.LEE,S.BHATTACHARYYA,P.GUTIERREZ,A.DENISOV,C.H.LEE,
JRNL AUTH 3 J.R.CORT,G.KOZLOV,J.LIAO,G.FINAK,L.CHEN,D.WISHART,W.LEE,
JRNL AUTH 4 L.P.MCINTOSH,K.GEHRING,M.A.KENNEDY,A.M.EDWARDS,
JRNL AUTH 5 C.H.ARROWSMITH
JRNL TITL AN NMR APPROACH TO STRUCTURAL PROTEOMICS.
JRNL REF PROC.NATL.ACAD.SCI.USA V. 99 1825 2002
JRNL REFN ISSN 0027-8424
JRNL PMID 11854485
JRNL DOI 10.1073/PNAS.042684599
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : NMRPIPE 2000.02.14, CNS 1.0
REMARK 3 AUTHORS : DELAGIO (NMRPIPE), BRUNGER (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 THE STRUCTURES ARE BASED ON A TOTAL OF 1347 RESTRAINTS, 1157 ARE
REMARK 3 NOE-DERIVED
REMARK 3 DISTANCE CONSTRAINTS, 190 DIHEDRAL ANGLE RESTRAINTS.
REMARK 4
REMARK 4 1JW3 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-SEP-01.
REMARK 100 THE DEPOSITION ID IS D_1000014251.
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 : 300 MM NACL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 2MM MTH1598 U-15N,13C
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 4D_13C-SEPARATED_NOESY; 3D_13C
REMARK 210 -SEPARATED_NOESY; 3D_15N-
REMARK 210 SEPARATED_NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ; 750 MHZ; 600 MHZ; 500
REMARK 210 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : SPARKY 3.95, CNS 1.0
REMARK 210 METHOD USED : DISTANCE GEOMETRY SIMULATED
REMARK 210 ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
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
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 11 -45.88 106.77
REMARK 500 1 HIS A 20 -28.94 -179.36
REMARK 500 1 ASP A 21 29.90 -154.95
REMARK 500 1 LEU A 22 -56.71 76.79
REMARK 500 1 THR A 38 -167.28 -165.88
REMARK 500 1 SER A 41 78.19 -62.25
REMARK 500 1 LEU A 42 -35.92 173.30
REMARK 500 1 GLU A 44 -82.11 -80.80
REMARK 500 1 ALA A 45 103.68 175.89
REMARK 500 1 GLU A 56 41.05 -149.27
REMARK 500 1 ASP A 57 5.67 -166.30
REMARK 500 1 ARG A 58 -70.52 62.70
REMARK 500 1 GLU A 76 68.11 -167.32
REMARK 500 1 PHE A 77 95.72 -62.89
REMARK 500 1 LYS A 90 -169.59 -75.02
REMARK 500 1 ASP A 91 4.44 -56.95
REMARK 500 1 ASP A 92 -32.52 171.29
REMARK 500 1 GLU A 104 86.67 175.54
REMARK 500 1 ARG A 112 -76.83 -114.60
REMARK 500 1 ALA A 117 173.73 171.29
REMARK 500 1 PHE A 120 53.17 17.83
REMARK 500 1 MET A 122 -63.66 -169.26
REMARK 500 2 LYS A 2 37.24 -97.40
REMARK 500 2 ASP A 8 101.97 -59.08
REMARK 500 2 THR A 10 56.93 -106.01
REMARK 500 2 ALA A 11 -60.90 148.95
REMARK 500 2 ASP A 21 35.08 158.13
REMARK 500 2 LEU A 22 -49.67 72.57
REMARK 500 2 THR A 38 170.16 165.33
REMARK 500 2 SER A 41 -62.17 69.72
REMARK 500 2 LEU A 42 32.36 -154.05
REMARK 500 2 GLU A 56 35.13 -140.02
REMARK 500 2 ASP A 57 13.90 -166.17
REMARK 500 2 ARG A 58 -66.09 65.48
REMARK 500 2 GLU A 76 71.99 -165.66
REMARK 500 2 PHE A 77 92.83 -57.88
REMARK 500 2 LEU A 79 -74.71 -65.03
REMARK 500 2 LYS A 90 -169.78 -74.81
REMARK 500 2 ASP A 91 7.55 -58.25
REMARK 500 2 ASP A 92 -36.79 173.62
REMARK 500 2 GLU A 104 84.06 172.33
REMARK 500 2 LYS A 116 -19.78 -48.58
REMARK 500 2 PHE A 120 69.69 -66.23
REMARK 500 2 MET A 122 -67.49 -99.25
REMARK 500 2 MET A 123 71.95 32.31
REMARK 500 3 LYS A 2 -47.59 -146.17
REMARK 500 3 ASP A 8 103.52 -58.29
REMARK 500 3 THR A 10 58.12 -106.99
REMARK 500 3 ALA A 11 -59.13 147.82
REMARK 500 3 ASP A 21 29.72 -179.35
REMARK 500
REMARK 500 THIS ENTRY HAS 210 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: TT6 RELATED DB: TARGETDB
DBREF 1JW3 A 1 140 UNP O27635 Y1598_METTH 1 140
SEQRES 1 A 140 MET LYS GLY PHE GLU PHE PHE ASP VAL THR ALA ASP ALA
SEQRES 2 A 140 GLY PHE TRP ALA TYR GLY HIS ASP LEU GLU GLU VAL PHE
SEQRES 3 A 140 GLU ASN ALA ALA LEU ALA MET PHE GLU VAL MET THR ASP
SEQRES 4 A 140 THR SER LEU VAL GLU ALA ALA GLU GLU ARG ARG VAL GLU
SEQRES 5 A 140 ILE THR SER GLU ASP ARG VAL SER LEU LEU TYR ASP TRP
SEQRES 6 A 140 LEU ASP GLU LEU LEU PHE ILE HIS ASP THR GLU PHE ILE
SEQRES 7 A 140 LEU PHE SER LYS PHE LYS VAL LYS ILE ASP GLU LYS ASP
SEQRES 8 A 140 ASP GLY LEU HIS LEU THR GLY THR ALA MET GLY GLU GLU
SEQRES 9 A 140 ILE LYS GLU GLY HIS GLU ARG ARG ASP GLU VAL LYS ALA
SEQRES 10 A 140 VAL THR PHE HIS MET MET GLU ILE LEU ASP GLU ASP GLY
SEQRES 11 A 140 LEU ILE LYS ALA ARG VAL ILE LEU ASP LEU
HELIX 1 1 LEU A 22 THR A 38 1 17
HELIX 2 2 ARG A 58 GLU A 76 1 19
SHEET 1 A 4 PHE A 4 PHE A 6 0
SHEET 2 A 4 ASP A 12 TYR A 18 -1 O TRP A 16 N GLU A 5
SHEET 3 A 4 LEU A 131 ASP A 139 -1 O ALA A 134 N ALA A 17
SHEET 4 A 4 GLU A 124 GLU A 128 -1 N GLU A 128 O LEU A 131
SHEET 1 B 3 GLU A 48 SER A 55 0
SHEET 2 B 3 LEU A 94 MET A 101 -1 O ALA A 100 N ARG A 49
SHEET 3 B 3 LYS A 84 GLU A 89 -1 N LYS A 86 O THR A 97
CRYST1 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 23 2 Bytes