HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 11-DEC-02 1NEI
TITLE SOLUTION NMR STRUCTURE OF PROTEIN YOAG FROM ESCHERICHIA COLI. ONTARIO
TITLE 2 CENTRE FOR STRUCTURAL PROTEOMICS TARGET EC0264_1_60; NORTHEAST
TITLE 3 STRUCTURAL GENOMICS CONSORTIUM TARGET ET94.
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: HYPOTHETICAL PROTEIN YOAG;
COMPND 3 CHAIN: A, B;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;
SOURCE 3 ORGANISM_TAXID: 562;
SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);
SOURCE 5 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 6 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3);
SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PET15B
KEYWDS ALPHA/BETA PROTEIN, HOMODIMER, OCSP, NESG, PROTEIN STRUCTURE
KEYWDS 2 INITIATIVE, STRUCTURAL GENOMICS, PSI, NORTHEAST STRUCTURAL GENOMICS
KEYWDS 3 CONSORTIUM, UNKNOWN FUNCTION
EXPDTA SOLUTION NMR
NUMMDL 19
AUTHOR B.WU,A.PINEDA-LUCENA,A.YEE,J.CORT,M.A.KENNEDY,A.M.EDWARDS,
AUTHOR 2 C.H.ARROWSMITH,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG)
REVDAT 5 23-FEB-22 1NEI 1 REMARK
REVDAT 4 24-FEB-09 1NEI 1 VERSN
REVDAT 3 25-JAN-05 1NEI 1 AUTHOR KEYWDS
REVDAT 2 12-OCT-04 1NEI 1 KEYWDS REMARK TITLE
REVDAT 1 13-APR-04 1NEI 0
JRNL AUTH B.WU,A.PINEDA-LUCENA,A.YEE,J.CORT,M.A.KENNEDY,A.M.EDWARDS,
JRNL AUTH 2 C.H.ARROWSMITH
JRNL TITL SOLUTION STRUCTURE OF HYPOTHETICAL PROTEIN DIMER ENCODED BY
JRNL TITL 2 THE YOAG GENE FROM ESCHERICHIA COLI
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CYANA 1.0.5, CYANA 1.0.5
REMARK 3 AUTHORS : GUNTER, P. (CYANA), GUNTER, P. (CYANA)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: 2609 NOE-DERIVED DISTANCE CONSTRAINTS,
REMARK 3 180 DIHEDRAL ANGLE CONSTRAINTS (PHI AND PSI)
REMARK 4
REMARK 4 1NEI COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 13-DEC-02.
REMARK 100 THE DEPOSITION ID IS D_1000017805.
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 : 450 MM NACL, 25 MM PHOSPHATE
REMARK 210 BUFFER
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1 MM EC264, U-15N, 13C; 450 MM
REMARK 210 NACL, 25 MM NA2PO4, 1 MM
REMARK 210 BENZAMIDINE, 1 X INHIBITOR
REMARK 210 COCKTAIL, 0.01% NAN3
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_13C-SEPARATED_NOESY; 3D_15N
REMARK 210 -SEPARATED_NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 19
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY,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: DIMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B
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 O PRO B 232 H ALA B 236 1.43
REMARK 500 O PRO A 32 H ALA A 36 1.46
REMARK 500 O LYS B 240 H ASN B 244 1.47
REMARK 500 O LYS A 40 H ASN A 44 1.48
REMARK 500 H ASN A 12 O VAL A 17 1.55
REMARK 500 H VAL B 210 O VAL B 219 1.58
REMARK 500 O GLU B 237 H ASP B 241 1.58
REMARK 500 H VAL A 10 O VAL A 19 1.60
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 PRO A 26 -90.85 -75.11
REMARK 500 1 GLU A 52 -57.57 80.23
REMARK 500 1 GLU A 54 83.03 27.07
REMARK 500 1 HIS A 55 147.69 80.33
REMARK 500 1 CYS A 58 -72.52 -153.68
REMARK 500 1 PRO B 226 -84.03 -75.01
REMARK 500 1 CYS B 258 58.44 -163.34
REMARK 500 2 PRO A 26 -87.46 -74.97
REMARK 500 2 GLU A 54 51.46 -114.19
REMARK 500 2 HIS A 55 -57.77 -146.56
REMARK 500 2 CYS A 58 -46.75 -163.46
REMARK 500 2 PRO B 226 -84.54 -75.08
REMARK 500 2 CYS B 258 161.65 62.04
REMARK 500 3 PRO A 26 -88.79 -74.98
REMARK 500 3 GLU A 52 -61.11 75.20
REMARK 500 3 GLU A 54 163.42 -49.62
REMARK 500 3 HIS A 55 99.15 51.35
REMARK 500 3 CYS A 58 88.46 -69.88
REMARK 500 3 PRO B 226 -83.73 -75.10
REMARK 500 3 CYS B 258 154.98 69.41
REMARK 500 4 PRO A 26 -90.29 -75.03
REMARK 500 4 GLU A 52 -96.68 -61.08
REMARK 500 4 HIS A 55 -74.37 -167.94
REMARK 500 4 CYS A 58 -62.39 -133.52
REMARK 500 4 PRO B 226 -86.03 -74.95
REMARK 500 4 GLU B 252 53.67 -95.66
REMARK 500 4 GLU B 254 -157.60 37.98
REMARK 500 4 HIS B 255 -65.32 -173.53
REMARK 500 4 CYS B 258 -64.56 -120.57
REMARK 500 5 PRO A 26 -91.10 -75.05
REMARK 500 5 HIS A 55 67.18 161.43
REMARK 500 5 CYS A 58 56.19 -148.32
REMARK 500 5 PRO B 226 -84.63 -74.98
REMARK 500 5 HIS B 255 149.25 63.53
REMARK 500 6 PRO A 26 -87.53 -75.02
REMARK 500 6 HIS A 55 -80.55 -151.49
REMARK 500 6 CYS A 58 -56.05 -135.32
REMARK 500 6 PRO B 226 -83.20 -75.10
REMARK 500 6 ASP B 250 65.43 -104.27
REMARK 500 6 HIS B 255 -61.01 73.20
REMARK 500 7 PRO A 26 -85.46 -74.98
REMARK 500 7 GLU A 52 101.29 54.01
REMARK 500 7 HIS A 55 -74.85 -173.90
REMARK 500 7 CYS A 58 -59.73 -126.24
REMARK 500 7 PRO B 226 -83.45 -75.04
REMARK 500 7 HIS B 255 133.90 -175.65
REMARK 500 7 CYS B 258 69.13 -113.60
REMARK 500 8 PRO A 26 -88.27 -75.00
REMARK 500 8 ASP A 50 85.10 -151.96
REMARK 500 8 GLU A 54 72.10 -112.52
REMARK 500
REMARK 500 THIS ENTRY HAS 116 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: ET94 RELATED DB: TARGETDB
DBREF 1NEI A 1 60 UNP P64496 YOAG_ECOLI 1 60
DBREF 1NEI B 201 260 UNP P64496 YOAG_ECOLI 1 60
SEQRES 1 A 60 MET GLY LYS ALA THR TYR THR VAL THR VAL THR ASN ASN
SEQRES 2 A 60 SER ASN GLY VAL SER VAL ASP TYR GLU THR GLU THR PRO
SEQRES 3 A 60 MET THR LEU LEU VAL PRO GLU VAL ALA ALA GLU VAL ILE
SEQRES 4 A 60 LYS ASP LEU VAL ASN THR VAL ARG SER TYR ASP THR GLU
SEQRES 5 A 60 ASN GLU HIS ASP VAL CYS GLY TRP
SEQRES 1 B 60 MET GLY LYS ALA THR TYR THR VAL THR VAL THR ASN ASN
SEQRES 2 B 60 SER ASN GLY VAL SER VAL ASP TYR GLU THR GLU THR PRO
SEQRES 3 B 60 MET THR LEU LEU VAL PRO GLU VAL ALA ALA GLU VAL ILE
SEQRES 4 B 60 LYS ASP LEU VAL ASN THR VAL ARG SER TYR ASP THR GLU
SEQRES 5 B 60 ASN GLU HIS ASP VAL CYS GLY TRP
HELIX 1 1 PRO A 26 LEU A 30 5 5
HELIX 2 2 VAL A 31 TYR A 49 1 19
HELIX 3 3 MET B 227 LEU B 230 5 4
HELIX 4 4 VAL B 231 TYR B 249 1 19
SHEET 1 A 4 SER A 18 GLU A 22 0
SHEET 2 A 4 TYR A 6 ASN A 12 -1 N VAL A 10 O VAL A 19
SHEET 3 A 4 TYR B 206 ASN B 212 -1 O THR B 207 N THR A 11
SHEET 4 A 4 SER B 218 THR B 223 -1 O VAL B 219 N VAL B 210
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
