Header list of 2asy.pdb file
Complete list - r 9 2 Bytes
HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 24-AUG-05 2ASY
TITLE SOLUTION STRUCTURE OF YDHR PROTEIN FROM ESCHERICHIA COLI
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PROTEIN YDHR PRECURSOR;
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 GENE: YDHR;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 511693;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21;
SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET15B
KEYWDS DIMERIC APHA+BETA BARREL, HOMODIMER, STRUCTURAL GENOMICS, ONTARIO
KEYWDS 2 CENTRE FOR STRUCTURAL PROTEOMICS, OCSP, UNKNOWN FUNCTION
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR M.REVINGTON,A.SEMESI,A.YEE,G.S.SHAW,ONTARIO CENTRE FOR STRUCTURAL
AUTHOR 2 PROTEOMICS (OCSP)
REVDAT 5 09-MAR-22 2ASY 1 REMARK SEQADV
REVDAT 4 24-FEB-09 2ASY 1 VERSN
REVDAT 3 27-DEC-05 2ASY 1 AUTHOR KEYWDS
REVDAT 2 06-DEC-05 2ASY 1 REMARK
REVDAT 1 15-NOV-05 2ASY 0
JRNL AUTH M.REVINGTON,A.SEMESI,A.YEE,G.S.SHAW
JRNL TITL SOLUTION STRUCTURE OF THE ESCHERICHIA COLI PROTEIN YDHR: A
JRNL TITL 2 PUTATIVE MONO-OXYGENASE.
JRNL REF PROTEIN SCI. V. 14 3115 2005
JRNL REFN ISSN 0961-8368
JRNL PMID 16260765
JRNL DOI 10.1110/PS.051809305
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : VNMR 6.1B, CYANA 2.032.3
REMARK 3 AUTHORS : VARIAN INC. (VNMR), UNTERT, P., MUMENTHALER, C.
REMARK 3 AND WUTHRICH, K. (CYANA)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: 3461 NOE DISTANCE CONSTRAINTS
REMARK 3 200 DIHEDRAL ANGLE CONSTRAINTS
REMARK 4
REMARK 4 2ASY COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 29-AUG-05.
REMARK 100 THE DEPOSITION ID IS D_1000034276.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303
REMARK 210 PH : 6.5
REMARK 210 IONIC STRENGTH : 450 MM NACL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 0.5 MM U-15N,13C; 25 MM MES, 450
REMARK 210 MM NACL, 0.01% SODIUM AZIDE; 0.5
REMARK 210 MM U-15N,13C; 25 MM MES, 450 MM
REMARK 210 NACL, 0.01% SODIUM AZIDE
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY; 3D_13C
REMARK 210 -ALIPHATIC_REGION-SEPARATED
REMARK 210 NOESY; 3D_13C-AROMATIC_REGION-
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 : NMRPIPE 2.3, NMRVIEW 5.2.2, CNS
REMARK 210 1.1
REMARK 210 METHOD USED : SIMULATED ANNEALING,TORSION
REMARK 210 ANGLE DYNAMICS, MOLECULAR
REMARK 210 DYNAMICS, REFINEMENT IN PRESENCE
REMARK 210 OF SOLVENT
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: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR
REMARK 210 SPECTROSCOPY.
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 465
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465 MODELS 1-20
REMARK 465 RES C SSSEQI
REMARK 465 MET A -21
REMARK 465 GLY A -20
REMARK 465 THR A -19
REMARK 465 SER A -18
REMARK 465 HIS A -17
REMARK 465 HIS A -16
REMARK 465 HIS A -15
REMARK 465 HIS A -14
REMARK 465 HIS A -13
REMARK 465 HIS A -12
REMARK 465 SER A -11
REMARK 465 SER A -10
REMARK 465 GLY A -9
REMARK 465 ARG A -8
REMARK 465 GLU A -7
REMARK 465 ASN A -6
REMARK 465 LEU A -5
REMARK 465 TYR A -4
REMARK 465 PHE A -3
REMARK 465 GLN A -2
REMARK 465 GLY A -1
REMARK 465 HIS A 0
REMARK 465 MET B -21
REMARK 465 GLY B -20
REMARK 465 THR B -19
REMARK 465 SER B -18
REMARK 465 HIS B -17
REMARK 465 HIS B -16
REMARK 465 HIS B -15
REMARK 465 HIS B -14
REMARK 465 HIS B -13
REMARK 465 HIS B -12
REMARK 465 SER B -11
REMARK 465 SER B -10
REMARK 465 GLY B -9
REMARK 465 ARG B -8
REMARK 465 GLU B -7
REMARK 465 ASN B -6
REMARK 465 LEU B -5
REMARK 465 TYR B -4
REMARK 465 PHE B -3
REMARK 465 GLN B -2
REMARK 465 GLY B -1
REMARK 465 HIS B 0
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 21 -53.15 -134.23
REMARK 500 1 PHE A 36 -56.25 80.22
REMARK 500 1 TRP A 41 54.44 -107.75
REMARK 500 1 ASP A 58 171.36 179.00
REMARK 500 1 VAL A 78 -85.48 -136.20
REMARK 500 1 GLU A 79 -86.82 -126.69
REMARK 500 1 GLN A 97 27.36 -77.76
REMARK 500 1 ALA A 98 -66.34 -95.09
REMARK 500 1 MET B 19 -63.28 -97.25
REMARK 500 1 GLU B 21 -53.29 -131.72
REMARK 500 1 PHE B 36 -57.97 78.45
REMARK 500 1 TRP B 41 54.85 -108.10
REMARK 500 1 ASP B 58 176.45 178.50
REMARK 500 1 VAL B 78 -92.05 -125.48
REMARK 500 1 GLU B 79 -87.17 -121.47
REMARK 500 2 PHE A 36 -58.57 72.92
REMARK 500 2 TRP A 41 73.72 -115.51
REMARK 500 2 VAL A 78 -89.02 -127.20
REMARK 500 2 GLU A 79 -92.32 -119.44
REMARK 500 2 GLN A 97 24.47 -74.47
REMARK 500 2 ALA A 98 -76.20 -96.30
REMARK 500 2 PHE B 36 -51.83 72.16
REMARK 500 2 LEU B 37 -60.64 -91.60
REMARK 500 2 TRP B 41 73.55 -119.04
REMARK 500 2 VAL B 78 -87.48 -126.44
REMARK 500 2 GLU B 79 -87.43 -124.06
REMARK 500 2 GLN B 97 31.69 -80.04
REMARK 500 2 ALA B 98 -70.81 -100.70
REMARK 500 3 GLU A 21 -49.23 -130.22
REMARK 500 3 PRO A 34 -79.51 -95.98
REMARK 500 3 PHE A 36 -59.29 71.21
REMARK 500 3 VAL A 78 -87.84 -132.54
REMARK 500 3 GLU A 79 -80.43 -119.58
REMARK 500 3 GLN A 97 35.58 -84.00
REMARK 500 3 ALA A 98 -71.62 -94.60
REMARK 500 3 LEU A 100 36.32 -91.15
REMARK 500 3 MET B 19 -62.89 -95.61
REMARK 500 3 PRO B 34 -76.81 -93.15
REMARK 500 3 PHE B 36 -58.31 72.15
REMARK 500 3 GLU B 43 112.36 -165.87
REMARK 500 3 VAL B 78 -89.16 -129.24
REMARK 500 3 GLU B 79 -81.26 -120.38
REMARK 500 3 GLN B 97 39.17 -84.54
REMARK 500 3 ALA B 98 -67.93 -98.60
REMARK 500 4 GLU A 21 -56.39 -137.15
REMARK 500 4 GLN A 32 -12.37 58.51
REMARK 500 4 PRO A 34 -70.11 -71.31
REMARK 500 4 PHE A 36 -57.77 77.91
REMARK 500 4 VAL A 78 -84.01 -141.14
REMARK 500 4 GLU A 79 -86.57 -131.67
REMARK 500
REMARK 500 THIS ENTRY HAS 291 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: PLANAR GROUPS
REMARK 500
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
REMARK 500 AN RMSD GREATER THAN THIS VALUE
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI RMS TYPE
REMARK 500 15 ARG B 72 0.08 SIDE CHAIN
REMARK 500 19 ARG B 72 0.09 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1WD6 RELATED DB: PDB
REMARK 900 X-RAY STRUCTURE OF SAME PROTEIN
DBREF 2ASY A 1 101 UNP P77225 YDHR_ECOLI 1 101
DBREF 2ASY B 1 101 UNP P77225 YDHR_ECOLI 1 101
SEQADV 2ASY MET A -21 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY GLY A -20 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY THR A -19 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY SER A -18 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY HIS A -17 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY HIS A -16 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY HIS A -15 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY HIS A -14 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY HIS A -13 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY HIS A -12 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY SER A -11 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY SER A -10 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY GLY A -9 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY ARG A -8 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY GLU A -7 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY ASN A -6 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY LEU A -5 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY TYR A -4 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY PHE A -3 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY GLN A -2 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY GLY A -1 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY HIS A 0 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY MET B -21 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY GLY B -20 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY THR B -19 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY SER B -18 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY HIS B -17 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY HIS B -16 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY HIS B -15 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY HIS B -14 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY HIS B -13 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY HIS B -12 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY SER B -11 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY SER B -10 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY GLY B -9 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY ARG B -8 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY GLU B -7 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY ASN B -6 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY LEU B -5 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY TYR B -4 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY PHE B -3 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY GLN B -2 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY GLY B -1 UNP P77225 CLONING ARTIFACT
SEQADV 2ASY HIS B 0 UNP P77225 CLONING ARTIFACT
SEQRES 1 A 123 MET GLY THR SER HIS HIS HIS HIS HIS HIS SER SER GLY
SEQRES 2 A 123 ARG GLU ASN LEU TYR PHE GLN GLY HIS MET ALA THR LEU
SEQRES 3 A 123 LEU GLN LEU HIS PHE ALA PHE ASN GLY PRO PHE GLY ASP
SEQRES 4 A 123 ALA MET ALA GLU GLN LEU LYS PRO LEU ALA GLU SER ILE
SEQRES 5 A 123 ASN GLN GLU PRO GLY PHE LEU TRP LYS VAL TRP THR GLU
SEQRES 6 A 123 SER GLU LYS ASN HIS GLU ALA GLY GLY ILE TYR LEU PHE
SEQRES 7 A 123 THR ASP GLU LYS SER ALA LEU ALA TYR LEU GLU LYS HIS
SEQRES 8 A 123 THR ALA ARG LEU LYS ASN LEU GLY VAL GLU GLU VAL VAL
SEQRES 9 A 123 ALA LYS VAL PHE ASP VAL ASN GLU PRO LEU SER GLN ILE
SEQRES 10 A 123 ASN GLN ALA LYS LEU ALA
SEQRES 1 B 123 MET GLY THR SER HIS HIS HIS HIS HIS HIS SER SER GLY
SEQRES 2 B 123 ARG GLU ASN LEU TYR PHE GLN GLY HIS MET ALA THR LEU
SEQRES 3 B 123 LEU GLN LEU HIS PHE ALA PHE ASN GLY PRO PHE GLY ASP
SEQRES 4 B 123 ALA MET ALA GLU GLN LEU LYS PRO LEU ALA GLU SER ILE
SEQRES 5 B 123 ASN GLN GLU PRO GLY PHE LEU TRP LYS VAL TRP THR GLU
SEQRES 6 B 123 SER GLU LYS ASN HIS GLU ALA GLY GLY ILE TYR LEU PHE
SEQRES 7 B 123 THR ASP GLU LYS SER ALA LEU ALA TYR LEU GLU LYS HIS
SEQRES 8 B 123 THR ALA ARG LEU LYS ASN LEU GLY VAL GLU GLU VAL VAL
SEQRES 9 B 123 ALA LYS VAL PHE ASP VAL ASN GLU PRO LEU SER GLN ILE
SEQRES 10 B 123 ASN GLN ALA LYS LEU ALA
HELIX 1 1 GLY A 16 GLU A 21 1 6
HELIX 2 2 GLN A 22 ASN A 31 1 10
HELIX 3 3 ASP A 58 GLY A 77 1 20
HELIX 4 4 ASN A 89 ASN A 96 5 8
HELIX 5 5 GLY B 16 GLU B 21 1 6
HELIX 6 6 GLN B 22 ASN B 31 1 10
HELIX 7 7 ASP B 58 LYS B 74 1 17
HELIX 8 8 ASN B 89 ASN B 96 5 8
SHEET 1 A 2 THR A 3 ALA A 10 0
SHEET 2 A 2 GLU A 49 PHE A 56 -1 O ALA A 50 N PHE A 9
SHEET 1 B 3 GLU B 49 PHE B 56 0
SHEET 2 B 3 THR B 3 ALA B 10 -1 N LEU B 5 O TYR B 54
SHEET 3 B 3 VAL B 82 VAL B 85 -1 O VAL B 82 N HIS B 8
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 9 2 Bytes