HEADER ISOMERASE 16-JAN-08 2JZT
TITLE SOLUTION NMR STRUCTURE OF Q8ZP25_SALTY FROM SALMONELLA TYPHIMURIUM.
TITLE 2 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET STR70
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PUTATIVE THIOL-DISULFIDE ISOMERASE AND THIOREDOXIN;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA TYPHIMURIUM LT2;
SOURCE 3 ORGANISM_TAXID: 99287;
SOURCE 4 STRAIN: LT2 / SGSC1412;
SOURCE 5 ATCC: 700720;
SOURCE 6 GENE: STM1790;
SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+MAGIC;
SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 11 EXPRESSION_SYSTEM_PLASMID: PET21
KEYWDS NESG, STR70, STRUCTURAL GENOMICS, PUTATIVE [NIFE] HYDROGENASE
KEYWDS 2 ASSEMBLY, CHAPERONE, ISOMERASE, PSI-2, PROTEIN STRUCTURE INITIATIVE,
KEYWDS 3 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR D.PARISH,G.LIU,Y.SHEN,C.HO,K.CUNNINGHAM,R.XIAO,G.V.T.SWAPNA,T.ACTON,
AUTHOR 2 S.BANSAL,J.H.PRESTEGARD,G.T.MONTELIONE,T.SZYPERSKI,NORTHEAST
AUTHOR 3 STRUCTURAL GENOMICS CONSORTIUM (NESG)
REVDAT 5 16-MAR-22 2JZT 1 REMARK SEQADV
REVDAT 4 09-JUN-09 2JZT 1 REVDAT
REVDAT 3 24-FEB-09 2JZT 1 VERSN
REVDAT 2 20-JAN-09 2JZT 1 JRNL
REVDAT 1 19-FEB-08 2JZT 0
JRNL AUTH D.PARISH,J.BENACH,G.LIU,K.K.SINGARAPU,R.XIAO,T.ACTON,M.SU,
JRNL AUTH 2 S.BANSAL,J.H.PRESTEGARD,J.HUNT,G.T.MONTELIONE,T.SZYPERSKI
JRNL TITL PROTEIN CHAPERONES Q8ZP25_SALTY FROM SALMONELLA TYPHIMURIUM
JRNL TITL 2 AND HYAE_ECOLI FROM ESCHERICHIA COLI EXHIBIT
JRNL TITL 3 THIOREDOXIN-LIKE STRUCTURES DESPITE LACK OF CANONICAL
JRNL TITL 4 THIOREDOXIN ACTIVE SITE SEQUENCE MOTIF.
JRNL REF J.STRUCT.FUNCT.GENOM. V. 9 41 2008
JRNL REFN ISSN 1345-711X
JRNL PMID 19039680
JRNL DOI 10.1007/S10969-008-9050-Y
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS, X-PLOR NIH
REMARK 3 AUTHORS : BRUNGER A. T. ET.AL. (CNS), SCHWIETERS, KUSZEWSKI,
REMARK 3 TJANDRA AND CLORE (X-PLOR NIH)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: CONSTRAINED SIMULATED ANNEALING TORSION
REMARK 3 ANGLE MOLECULAR DYNAMICS REFINEMENT USING XPLOR, AND RDCS
REMARK 3 REFINEMENT USING CNS AND WATER BATH
REMARK 4
REMARK 4 2JZT COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-JAN-08.
REMARK 100 THE DEPOSITION ID IS D_1000100496.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 6.0
REMARK 210 IONIC STRENGTH : 50
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1.2 MM [U-100% 13C; U-100% 15N]
REMARK 210 PROTEIN, 95% H2O/5% D2O; 1.0 MM
REMARK 210 5% 13C; 100% 15N PROTEIN, 95%
REMARK 210 H2O/5% D2O; 1 MM [U-5% 13C; U-
REMARK 210 100% 15N] PROTEIN, 15.5 MG/ML
REMARK 210 PHAGE, 95% H2O/5% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : GFT (4,3)D HNNCABCA; GFT(4,3)D
REMARK 210 CABA(CO)NHN; GFT(4,3)D HABCAB(CO)
REMARK 210 NHN; GFT(4,3)D HCCH COSY; SIM
REMARK 210 13C,15N-RESOLVED NOESY; 2D 1H-
REMARK 210 15N HSQC; 2D 1H-13C HSQC
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 750 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : DYANA 1.5, CYANA 2.1, VNMR 6.1C,
REMARK 210 XEASY 1.3, NMRPIPE 2.3,
REMARK 210 AUTOASSIGN, AUTOSTRUCTURE
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 : 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 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 OD1 ASP A 53 HE2 HIS A 111 1.58
REMARK 500 HZ1 LYS A 32 OE2 GLU A 136 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 ASP A 4 123.06 65.95
REMARK 500 1 TRP A 19 158.31 68.58
REMARK 500 1 SER A 42 102.94 -56.95
REMARK 500 1 SER A 43 -104.13 -84.01
REMARK 500 1 ARG A 47 -105.49 -123.82
REMARK 500 1 THR A 48 -55.88 -144.66
REMARK 500 1 ASN A 54 134.69 70.04
REMARK 500 1 PRO A 55 93.06 -66.67
REMARK 500 1 PHE A 65 73.18 -119.90
REMARK 500 1 ASP A 76 -157.80 54.66
REMARK 500 1 ARG A 90 -81.85 72.56
REMARK 500 1 ARG A 91 19.68 -171.58
REMARK 500 1 LEU A 107 77.05 -112.17
REMARK 500 1 ILE A 110 87.69 54.11
REMARK 500 1 TRP A 113 -164.65 -76.03
REMARK 500 1 ALA A 114 -69.13 68.27
REMARK 500 1 VAL A 124 33.40 -97.00
REMARK 500 1 THR A 132 82.87 66.31
REMARK 500 1 HIS A 138 -73.68 -91.66
REMARK 500 1 HIS A 141 -34.19 -178.65
REMARK 500 2 ASP A 4 -51.61 -178.84
REMARK 500 2 THR A 5 70.29 56.71
REMARK 500 2 SER A 8 96.08 -177.42
REMARK 500 2 ASP A 44 75.42 64.44
REMARK 500 2 ARG A 47 -142.88 67.12
REMARK 500 2 PRO A 66 42.94 -81.85
REMARK 500 2 ARG A 90 179.21 61.85
REMARK 500 2 ARG A 91 -134.61 74.17
REMARK 500 2 SER A 108 145.06 67.44
REMARK 500 2 TRP A 113 -170.64 -69.64
REMARK 500 2 ALA A 114 -69.43 69.71
REMARK 500 2 THR A 126 80.31 47.98
REMARK 500 2 ALA A 129 -70.99 -138.62
REMARK 500 2 HIS A 139 -64.69 71.11
REMARK 500 3 ASP A 4 37.67 -81.95
REMARK 500 3 PHE A 7 57.44 -110.40
REMARK 500 3 LEU A 41 -164.81 -75.32
REMARK 500 3 ARG A 47 74.75 -119.12
REMARK 500 3 GLN A 67 -73.58 -58.66
REMARK 500 3 ASP A 76 -93.45 64.16
REMARK 500 3 LEU A 77 -64.27 -154.03
REMARK 500 3 ARG A 90 -178.95 77.49
REMARK 500 3 PRO A 112 -74.25 -62.98
REMARK 500 3 ALA A 114 -76.75 161.99
REMARK 500 3 THR A 126 142.23 64.47
REMARK 500 3 GLN A 130 93.08 60.67
REMARK 500 3 THR A 132 -92.76 -106.88
REMARK 500 4 ARG A 47 -80.95 68.09
REMARK 500 4 THR A 48 156.40 58.41
REMARK 500 4 GLU A 50 96.82 62.10
REMARK 500
REMARK 500 THIS ENTRY HAS 341 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: STR70 RELATED DB: TARGETDB
DBREF 2JZT A 1 134 UNP Q8ZP25 Q8ZP25_SALTY 1 134
SEQADV 2JZT LEU A 135 UNP Q8ZP25 EXPRESSION TAG
SEQADV 2JZT GLU A 136 UNP Q8ZP25 EXPRESSION TAG
SEQADV 2JZT HIS A 137 UNP Q8ZP25 EXPRESSION TAG
SEQADV 2JZT HIS A 138 UNP Q8ZP25 EXPRESSION TAG
SEQADV 2JZT HIS A 139 UNP Q8ZP25 EXPRESSION TAG
SEQADV 2JZT HIS A 140 UNP Q8ZP25 EXPRESSION TAG
SEQADV 2JZT HIS A 141 UNP Q8ZP25 EXPRESSION TAG
SEQADV 2JZT HIS A 142 UNP Q8ZP25 EXPRESSION TAG
SEQRES 1 A 142 MET ALA ASN ASP THR PRO PHE SER ALA LEU TRP GLN ARG
SEQRES 2 A 142 LEU LEU THR ARG GLY TRP GLN PRO VAL GLU ALA SER THR
SEQRES 3 A 142 VAL ASP ASP TRP ILE LYS ARG VAL GLY ASP GLY VAL ILE
SEQRES 4 A 142 LEU LEU SER SER ASP PRO ARG ARG THR PRO GLU VAL SER
SEQRES 5 A 142 ASP ASN PRO VAL MET ILE ALA GLU LEU LEU ARG GLU PHE
SEQRES 6 A 142 PRO GLN PHE ASP TRP GLN VAL ALA VAL ALA ASP LEU GLU
SEQRES 7 A 142 GLN SER GLU ALA ILE GLY ASP ARG PHE ASN VAL ARG ARG
SEQRES 8 A 142 PHE PRO ALA THR LEU VAL PHE THR ASP GLY LYS LEU ARG
SEQRES 9 A 142 GLY ALA LEU SER GLY ILE HIS PRO TRP ALA GLU LEU LEU
SEQRES 10 A 142 THR LEU MET ARG SER ILE VAL ASP THR PRO ALA ALA GLN
SEQRES 11 A 142 GLU THR VAL GLN LEU GLU HIS HIS HIS HIS HIS HIS
HELIX 1 1 SER A 8 GLY A 18 1 11
HELIX 2 2 THR A 26 GLY A 35 1 10
HELIX 3 3 MET A 57 PHE A 65 1 9
HELIX 4 4 GLU A 78 PHE A 87 1 10
HELIX 5 5 ALA A 114 VAL A 124 1 11
SHEET 1 A 5 GLN A 20 PRO A 21 0
SHEET 2 A 5 GLN A 71 VAL A 74 1 O VAL A 74 N GLN A 20
SHEET 3 A 5 GLY A 37 LEU A 40 1 N LEU A 40 O ALA A 73
SHEET 4 A 5 THR A 95 THR A 99 -1 O PHE A 98 N GLY A 37
SHEET 5 A 5 LYS A 102 LEU A 107 -1 O GLY A 105 N VAL A 97
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
(ATOM LINES ARE NOT SHOWN.)
END
