Header list of 1ryj.pdb file
Complete list - r 2 2 Bytes
HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 22-DEC-03 1RYJ
TITLE SOLUTION NMR STRUCTURE OF PROTEIN MTH1743 FROM METHANOBACTERIUM
TITLE 2 THERMOAUTOTROPHICUM. ONTARIO CENTRE FOR STRUCTURAL PROTEOMICS TARGET
TITLE 3 MTH1743_1_70; NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET TT526.
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: UNKNOWN;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: HYPOTHETICAL PROTEIN MTH1743;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: METHANOTHERMOCOCCUS THERMOLITHOTROPHICUS;
SOURCE 3 ORGANISM_TAXID: 2186;
SOURCE 4 GENE: ARCHAEA;
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: PLASMID;
SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET15B
KEYWDS BETA/ALPHA PROTEIN, STRUCTURAL GENOMICS, PROTEIN STRUCTURE
KEYWDS 2 INITIATIVE, OCSP, NESG, PSI, NORTHEAST STRUCTURAL GENOMICS
KEYWDS 3 CONSORTIUM, UNKNOWN FUNCTION
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR A.YEE,X.CHANG,A.PINEDA-LUCENA,B.WU,A.SEMESI,B.LE,T.RAMELOT,G.M.LEE,
AUTHOR 2 S.BHATTACHARYYA,P.GUTIERREZ,A.DENISOV,C.H.LEE,J.R.CORT,G.KOZLOV,
AUTHOR 3 J.LIAO,G.FINAK,L.CHEN,D.WISHART,W.LEE,L.P.MCINTOSH,K.GEHRING,
AUTHOR 4 M.A.KENNEDY,A.M.EDWARDS,C.H.ARROWSMITH,NORTHEAST STRUCTURAL GENOMICS
AUTHOR 5 CONSORTIUM (NESG)
REVDAT 5 02-MAR-22 1RYJ 1 REMARK
REVDAT 4 24-FEB-09 1RYJ 1 VERSN
REVDAT 3 25-JAN-05 1RYJ 1 AUTHOR KEYWDS
REVDAT 2 12-OCT-04 1RYJ 1 KEYWDS TITLE REMARK
REVDAT 1 24-FEB-04 1RYJ 0
SPRSDE 24-FEB-04 1RYJ 1JSB
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 2.1, CNS 1.0
REMARK 3 AUTHORS : DELAGLIO, F. (NMRPIPE),
REMARK 3 BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-KUNSTLEVE,JIANG,KUSZEWSKI,
REMARK 3 NILGES, PANNU,READ,RICE,SIMONSON,WARREN (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: 1496 NOE-DERIVED DISTANCE CONSTRAINTS,
REMARK 3 103 DIHEDRAL ANGLE CONSTRAINTS, 34 HYDROGEN BONDS
REMARK 4
REMARK 4 1RYJ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 23-DEC-03.
REMARK 100 THE DEPOSITION ID IS D_1000021151.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : NULL
REMARK 210 PH : NULL
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : 1MM MTH1743, 450 MM NACL, 25 MM
REMARK 210 NA2PO4, 1MM BENZAMIDINE,
REMARK 210 1XINHIBITOR COOKTAIL, 0.01% NAN3,
REMARK 210 PH 6.5
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D 13C,15N-SIMULTANEOUS NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 500 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : DYANA 1.5
REMARK 210 METHOD USED : TORSION ANGLE DYANMICS SIMULATED
REMARK 210 ANNEALING RESTRAINED MOLECULAR
REMARK 210 DYNAMIC SIMULATIONS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
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
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 GLU A 37 70.12 40.27
REMARK 500 3 GLU A 37 73.01 54.58
REMARK 500 3 ASN A 48 -73.89 68.02
REMARK 500 4 THR A 14 -157.73 -129.07
REMARK 500 4 GLU A 37 77.63 59.95
REMARK 500 4 ASN A 48 -32.54 66.88
REMARK 500 5 ASN A 48 -66.06 68.94
REMARK 500 6 THR A 14 -162.05 -127.92
REMARK 500 6 GLU A 37 77.77 58.97
REMARK 500 6 ASN A 48 -53.24 71.08
REMARK 500 8 THR A 14 -163.03 -129.15
REMARK 500 8 GLU A 37 75.18 62.23
REMARK 500 8 ASN A 48 -1.01 65.49
REMARK 500 10 TYR A 71 -5.73 78.63
REMARK 500 13 ASN A 48 -61.30 71.65
REMARK 500 14 PRO A 39 92.03 -59.93
REMARK 500 14 ASN A 48 19.70 58.54
REMARK 500 16 TYR A 71 -70.22 -151.05
REMARK 500 17 GLU A 37 75.66 59.21
REMARK 500 17 PRO A 39 90.46 -58.61
REMARK 500 18 PRO A 39 98.57 -60.59
REMARK 500 19 PRO A 39 65.39 -65.87
REMARK 500 20 GLU A 37 80.98 54.85
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 5106 RELATED DB: BMRB
REMARK 900 RELATED ID: TT526 RELATED DB: TARGETDB
DBREF 1RYJ A 4 73 UNP O27775 O27775_METTH 1 70
SEQRES 1 A 70 MET VAL ILE GLY MET LYS PHE THR VAL ILE THR ASP ASP
SEQRES 2 A 70 GLY LYS LYS ILE LEU GLU SER GLY ALA PRO ARG ARG ILE
SEQRES 3 A 70 LYS ASP VAL LEU GLY GLU LEU GLU ILE PRO ILE GLU THR
SEQRES 4 A 70 VAL VAL VAL LYS LYS ASN GLY GLN ILE VAL ILE ASP GLU
SEQRES 5 A 70 GLU GLU ILE PHE ASP GLY ASP ILE ILE GLU VAL ILE ARG
SEQRES 6 A 70 VAL ILE TYR GLY GLY
HELIX 1 1 ARG A 28 LEU A 36 1 9
SHEET 1 A 5 GLY A 17 SER A 23 0
SHEET 2 A 5 MET A 8 THR A 14 -1 N MET A 8 O SER A 23
SHEET 3 A 5 ILE A 63 ARG A 68 1 O ILE A 64 N THR A 11
SHEET 4 A 5 VAL A 43 LYS A 47 -1 N LYS A 46 O GLU A 65
SHEET 5 A 5 GLN A 50 ILE A 51 -1 O GLN A 50 N LYS A 47
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