Header list of 1je3.pdb file
Complete list - b 23 2 Bytes
HEADER STRUCTURAL GENOMICS 15-JUN-01 1JE3
TITLE SOLUTION STRUCTURE OF EC005 FROM ESCHERICHIA COLI
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: HYPOTHETICAL 8.6 KDA PROTEIN IN AMYA-FLIE INTERGENIC
COMPND 3 REGION;
COMPND 4 CHAIN: A;
COMPND 5 SYNONYM: EC005;
COMPND 6 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;
SOURCE 3 ORGANISM_TAXID: 562;
SOURCE 4 GENE: YEDF;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) GOLD;
SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET15B
KEYWDS MIXED ALPHA-BETA STRUCTURE, STRUCTURAL GENOMICS
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR A.YEE,P.GUTIERREZ,G.KOZLOV,A.DENISOV,K.GEHRING,C.ARROWSMITH
REVDAT 4 23-FEB-22 1JE3 1 REMARK SEQADV
REVDAT 3 24-FEB-09 1JE3 1 VERSN
REVDAT 2 01-APR-03 1JE3 1 JRNL
REVDAT 1 06-MAR-02 1JE3 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 : XWINNMR 2.1, CNS 0.9
REMARK 3 AUTHORS : BRUKER (XWINNMR), BRUNGER (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 THE STRUCTURES WERE BASED ON 619 NON-REDUNDANT NOE-DERIVED
REMARK 3 DISTANCE CONSTRAINTS,
REMARK 3 85 DIHEDRAL ANGLE RESTRAINTS AND 32 HYDROGEN BONDS.
REMARK 4
REMARK 4 1JE3 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-JUN-01.
REMARK 100 THE DEPOSITION ID IS D_1000013669.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 310
REMARK 210 PH : 7.5
REMARK 210 IONIC STRENGTH : 0.3 M
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 2MM EC005 U-15N; 50MM PHOSPHATE
REMARK 210 BUFFER; 0.15 M NACL; 1 MM DTT; 1
REMARK 210 MM NAN3.; 2MM EC005 U-15N, 13C;
REMARK 210 50MM PHOSPHATE BUFFER; 0.15 M
REMARK 210 NACL; 1 MM 2MM EC005 U-15N; 50MM
REMARK 210 PHOSPHATE BUFFER; 0.15 M NACL; 1
REMARK 210 MM DTT; 1 MM NAN3.DTT; 1 MM
REMARK 210 NAN3.; 2MM EC005 UNLABELED; 50MM
REMARK 210 PHOSPHATE BUFFER; 0.15 M NACL; 1
REMARK 210 MM DTT; 1 MM NAN3.; 2MM EC005
REMARK 210 UNLABELED; 50MM PHOSPHATE BUFFER;
REMARK 210 0.15 M NACL; 1 MM DTT; 1 MM
REMARK 210 NAN3.
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY; 3D_13C
REMARK 210 -SEPARATED_NOESY; 2D NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : GIFA 4.31, XEASY 1.3.13, ARIA
REMARK 210 0.9
REMARK 210 METHOD USED : SIMULATED ANNEALING
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: THE STRUCTURE WAS DETERMINED USING STANDARD TRIPLE
REMARK 210 -RESONANCE NMR EXPERIMENTS.
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 HIS A 5 45.26 -94.37
REMARK 500 1 PRO A 26 95.13 -56.44
REMARK 500 1 ASP A 27 -76.03 -61.27
REMARK 500 1 LEU A 30 77.44 -109.60
REMARK 500 1 ASP A 31 67.62 -103.64
REMARK 500 1 MET A 32 -107.68 -136.49
REMARK 500 1 PRO A 38 89.26 -61.06
REMARK 500 1 TYR A 39 -53.83 -140.37
REMARK 500 1 PRO A 40 -72.62 -70.27
REMARK 500 1 ALA A 41 -3.05 -55.89
REMARK 500 1 LEU A 51 152.13 -46.31
REMARK 500 1 LYS A 53 45.73 -85.44
REMARK 500 1 ASN A 69 -74.92 -72.56
REMARK 500 1 TYR A 79 -154.83 -92.05
REMARK 500 1 THR A 80 -64.70 -90.79
REMARK 500 1 ASP A 87 -79.69 -123.96
REMARK 500 2 HIS A 6 -168.18 -116.18
REMARK 500 2 HIS A 8 -67.95 -139.85
REMARK 500 2 PRO A 26 100.02 -53.18
REMARK 500 2 ASP A 27 -81.64 -64.53
REMARK 500 2 ASP A 31 69.50 -103.48
REMARK 500 2 MET A 32 -111.85 -136.85
REMARK 500 2 ALA A 41 0.01 -58.02
REMARK 500 2 LEU A 51 155.92 -46.44
REMARK 500 2 LYS A 52 -91.28 -126.63
REMARK 500 2 GLN A 65 -159.99 -127.35
REMARK 500 2 ASN A 69 -73.65 -72.87
REMARK 500 2 ASP A 87 -138.25 -129.29
REMARK 500 3 HIS A 6 -68.78 -140.07
REMARK 500 3 PRO A 26 98.62 -60.43
REMARK 500 3 ASP A 27 -78.13 -64.20
REMARK 500 3 ASP A 31 66.64 -103.52
REMARK 500 3 MET A 32 -106.40 -137.06
REMARK 500 3 PRO A 36 91.55 -53.50
REMARK 500 3 PRO A 40 -129.39 -92.46
REMARK 500 3 ALA A 41 -4.16 -57.88
REMARK 500 3 LEU A 51 161.76 -48.60
REMARK 500 3 LYS A 52 -95.58 -131.70
REMARK 500 3 LYS A 53 -14.75 -140.51
REMARK 500 3 ASN A 69 -75.67 -72.68
REMARK 500 3 TYR A 79 -151.89 -88.06
REMARK 500 3 THR A 80 -75.34 -93.33
REMARK 500 3 PRO A 89 43.23 -90.90
REMARK 500 4 SER A 4 -75.51 -113.02
REMARK 500 4 SER A 12 -79.03 -116.44
REMARK 500 4 ILE A 24 -72.16 -89.04
REMARK 500 4 PRO A 26 93.55 -54.34
REMARK 500 4 ASP A 27 -77.07 -72.71
REMARK 500 4 ASP A 31 67.06 -103.52
REMARK 500 4 MET A 32 -109.85 -136.94
REMARK 500
REMARK 500 THIS ENTRY HAS 301 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1JE3 A 21 97 UNP P0AA31 YEDF_ECOLI 1 77
SEQADV 1JE3 MET A 1 UNP P0AA31 EXPRESSION TAG
SEQADV 1JE3 GLY A 2 UNP P0AA31 EXPRESSION TAG
SEQADV 1JE3 SER A 3 UNP P0AA31 EXPRESSION TAG
SEQADV 1JE3 SER A 4 UNP P0AA31 EXPRESSION TAG
SEQADV 1JE3 HIS A 5 UNP P0AA31 EXPRESSION TAG
SEQADV 1JE3 HIS A 6 UNP P0AA31 EXPRESSION TAG
SEQADV 1JE3 HIS A 7 UNP P0AA31 EXPRESSION TAG
SEQADV 1JE3 HIS A 8 UNP P0AA31 EXPRESSION TAG
SEQADV 1JE3 HIS A 9 UNP P0AA31 EXPRESSION TAG
SEQADV 1JE3 HIS A 10 UNP P0AA31 EXPRESSION TAG
SEQADV 1JE3 SER A 11 UNP P0AA31 EXPRESSION TAG
SEQADV 1JE3 SER A 12 UNP P0AA31 EXPRESSION TAG
SEQADV 1JE3 GLY A 13 UNP P0AA31 EXPRESSION TAG
SEQADV 1JE3 LEU A 14 UNP P0AA31 EXPRESSION TAG
SEQADV 1JE3 VAL A 15 UNP P0AA31 EXPRESSION TAG
SEQADV 1JE3 PRO A 16 UNP P0AA31 EXPRESSION TAG
SEQADV 1JE3 ARG A 17 UNP P0AA31 EXPRESSION TAG
SEQADV 1JE3 GLY A 18 UNP P0AA31 EXPRESSION TAG
SEQADV 1JE3 SER A 19 UNP P0AA31 EXPRESSION TAG
SEQADV 1JE3 HIS A 20 UNP P0AA31 EXPRESSION TAG
SEQRES 1 A 97 MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY
SEQRES 2 A 97 LEU VAL PRO ARG GLY SER HIS MET LYS ASN ILE VAL PRO
SEQRES 3 A 97 ASP TYR ARG LEU ASP MET VAL GLY GLU PRO CYS PRO TYR
SEQRES 4 A 97 PRO ALA VAL ALA THR LEU GLU ALA MET PRO GLN LEU LYS
SEQRES 5 A 97 LYS GLY GLU ILE LEU GLU VAL VAL SER ASP CYS PRO GLN
SEQRES 6 A 97 SER ILE ASN ASN ILE PRO LEU ASP ALA ARG ASN HIS GLY
SEQRES 7 A 97 TYR THR VAL LEU ASP ILE GLN GLN ASP GLY PRO THR ILE
SEQRES 8 A 97 ARG TYR LEU ILE GLN LYS
HELIX 1 1 ALA A 41 MET A 48 1 8
HELIX 2 2 ASN A 68 GLY A 78 1 11
SHEET 1 A 4 PRO A 26 LEU A 30 0
SHEET 2 A 4 ILE A 56 SER A 61 1 O ILE A 56 N ASP A 27
SHEET 3 A 4 ILE A 91 GLN A 96 -1 N ILE A 91 O SER A 61
SHEET 4 A 4 VAL A 81 GLN A 86 -1 N VAL A 81 O GLN A 96
CISPEP 1 TYR A 39 PRO A 40 2 0.97
CISPEP 2 GLY A 88 PRO A 89 3 0.93
CISPEP 3 VAL A 15 PRO A 16 4 0.17
CISPEP 4 VAL A 15 PRO A 16 5 0.35
CISPEP 5 GLY A 88 PRO A 89 7 1.00
CISPEP 6 GLY A 88 PRO A 89 8 1.49
CISPEP 7 CYS A 37 PRO A 38 10 -0.17
CISPEP 8 VAL A 25 PRO A 26 11 -2.19
CISPEP 9 TYR A 39 PRO A 40 12 1.58
CISPEP 10 VAL A 25 PRO A 26 13 1.36
CISPEP 11 CYS A 37 PRO A 38 13 0.62
CISPEP 12 TYR A 39 PRO A 40 13 -0.29
CISPEP 13 VAL A 15 PRO A 16 15 0.42
CISPEP 14 MET A 48 PRO A 49 17 -10.41
CISPEP 15 VAL A 25 PRO A 26 18 0.43
CISPEP 16 TYR A 39 PRO A 40 18 1.53
CISPEP 17 MET A 48 PRO A 49 18 -11.43
CISPEP 18 MET A 48 PRO A 49 19 -11.98
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