Header list of 2hfi.pdb file
Complete list - r 9 2 Bytes
HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 23-JUN-06 2HFI
TITLE SOLUTION NMR STRUCTURE OF PROTEIN YPPE FROM BACILLUS SUBTILIS.
TITLE 2 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET SR213
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: HYPOTHETICAL PROTEIN YPPE;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS;
SOURCE 3 ORGANISM_TAXID: 1423;
SOURCE 4 GENE: YPPE;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BC21(DE3)+MAGIC;
SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SR213-21.2
KEYWDS YPPE_BACSU, GFT NMR, STRUCTURAL GENOMICS, PSI, PROTEIN STRUCTURE
KEYWDS 2 INITIATIVE, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM, NESG, UNKNOWN
KEYWDS 3 FUNCTION
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR G.LIU,K.K.SINGARAPU,D.PARISH,A.ELETSKY,D.XU,D.SUKUMARAN,C.K.HO,
AUTHOR 2 Y.FANG,K.CUNNINGHAM,L.-C.MA,R.XIAO,J.LIU,M.BARAN,G.V.T.SWAPNA,
AUTHOR 3 T.B.ACTON,B.ROST,G.T.MONTELIONE,T.SZYPERSKI,NORTHEAST STRUCTURAL
AUTHOR 4 GENOMICS CONSORTIUM (NESG)
REVDAT 3 09-MAR-22 2HFI 1 REMARK SEQADV
REVDAT 2 24-FEB-09 2HFI 1 VERSN
REVDAT 1 25-JUL-06 2HFI 0
JRNL AUTH G.LIU,K.K.SINGARAPU,D.PARISH,A.ELETSKY,D.K.SUKUMARAN,D.XU,
JRNL AUTH 2 C.K.HO,Y.FANG,K.CUNNINGHAM,L.-C.MA,R.XIAO,J.LIU,M.BARAN,
JRNL AUTH 3 G.V.T.SWAPNA,T.B.ACTON,B.ROST,G.T.MONTELIONE,T.SZYPERSKI
JRNL TITL SOLUTION NMR STRUCTURE OF HYPOTHETICAL PROTEIN YPPE:
JRNL TITL 2 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET SR213
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : VNMR C, CNS 1.1
REMARK 3 AUTHORS : VARIAN (VNMR), BRUNGER, A.T. (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2HFI COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 29-JUN-06.
REMARK 100 THE DEPOSITION ID IS D_1000038289.
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 : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : BUFFER: MC2023 -- 50MM ARGININE,
REMARK 210 10MM DTT, 50MM BIS TRIS PH 6.5,
REMARK 210 95% H2O, 5% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : SIMULTANEOUS HETERONUCLEAR
REMARK 210 RESOLVED [1H,1H]-NOESY; GFT (4,3)
REMARK 210 D HNNCABCA; GFT (4,3)D CABCA(CO)
REMARK 210 NHN; GFT (4,3) HCCH; HNCACB;
REMARK 210 HABCONH
REMARK 210 SPECTROMETER FIELD STRENGTH : 750 MHZ; 600 MHZ; 800 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA; AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN; BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NMRPIPE 2.3, XEASY 1.3.1.3,
REMARK 210 CYANA 2.1, AUTOSTRUCTURE 2.0
REMARK 210 METHOD USED : SIMULATED ANNEALING, MOLECULAR
REMARK 210 DYNAMICS, TORSION ANGLE DYNAMICS
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 PROTEIN START TO FORM DIMER AT NMR CONCENTRATION
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 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 LEU A 124
REMARK 465 GLU A 125
REMARK 465 HIS A 126
REMARK 465 HIS A 127
REMARK 465 HIS A 128
REMARK 465 HIS A 129
REMARK 465 HIS A 130
REMARK 465 HIS A 131
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 LYS A 28 -34.18 169.81
REMARK 500 1 PHE A 37 -52.79 -173.33
REMARK 500 1 GLU A 38 -73.76 -64.18
REMARK 500 1 ARG A 65 -106.14 -87.27
REMARK 500 1 ARG A 66 123.69 172.91
REMARK 500 1 HIS A 95 -76.96 -87.28
REMARK 500 1 LYS A 96 -76.07 -153.76
REMARK 500 1 ASP A 121 123.98 73.04
REMARK 500 2 THR A 5 -98.52 62.34
REMARK 500 2 ASN A 29 -78.96 65.61
REMARK 500 2 SER A 33 94.29 63.33
REMARK 500 2 LYS A 68 -64.57 -93.78
REMARK 500 2 ASP A 121 135.81 72.36
REMARK 500 2 SER A 122 98.70 -164.13
REMARK 500 3 GLN A 4 80.04 56.93
REMARK 500 3 ASN A 29 -168.30 -168.47
REMARK 500 3 PHE A 36 -78.95 62.78
REMARK 500 3 PHE A 37 30.43 -80.54
REMARK 500 3 LYS A 41 -60.24 -163.34
REMARK 500 3 ARG A 66 137.85 71.83
REMARK 500 3 ASP A 121 68.89 61.91
REMARK 500 4 SER A 3 84.81 57.74
REMARK 500 4 THR A 5 -71.79 70.57
REMARK 500 4 HIS A 32 -79.09 -81.61
REMARK 500 4 LYS A 41 -57.25 -164.82
REMARK 500 4 ARG A 66 150.20 77.28
REMARK 500 4 HIS A 95 -67.15 -129.08
REMARK 500 4 LYS A 96 -57.94 -166.88
REMARK 500 4 ASP A 121 140.86 70.46
REMARK 500 5 LEU A 2 142.49 73.40
REMARK 500 5 LEU A 6 -38.93 170.05
REMARK 500 5 SER A 30 122.07 73.16
REMARK 500 5 SER A 33 -31.10 73.14
REMARK 500 5 ASP A 35 91.78 -169.19
REMARK 500 5 PHE A 36 -61.57 70.11
REMARK 500 5 GLU A 38 -40.18 71.17
REMARK 500 5 THR A 39 -63.90 -98.86
REMARK 500 5 LYS A 41 -66.53 -147.26
REMARK 500 5 ARG A 65 -166.33 -114.94
REMARK 500 5 HIS A 93 35.15 -82.62
REMARK 500 5 HIS A 95 -76.89 61.51
REMARK 500 5 LYS A 96 -54.87 -162.14
REMARK 500 6 ASN A 31 85.11 60.97
REMARK 500 6 SER A 33 141.31 70.61
REMARK 500 6 TYR A 34 -55.73 -160.64
REMARK 500 6 PHE A 37 -20.22 -141.25
REMARK 500 6 ARG A 65 -80.32 -106.42
REMARK 500 6 ARG A 66 141.33 -175.44
REMARK 500 6 TYR A 69 -70.08 67.16
REMARK 500 7 LEU A 2 112.15 -162.03
REMARK 500
REMARK 500 THIS ENTRY HAS 178 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: SR213 RELATED DB: TARGETDB
DBREF 2HFI A 1 123 UNP P50833 YPPE_BACSU 1 123
SEQADV 2HFI LEU A 124 UNP P50833 CLONING ARTIFACT
SEQADV 2HFI GLU A 125 UNP P50833 CLONING ARTIFACT
SEQADV 2HFI HIS A 126 UNP P50833 EXPRESSION TAG
SEQADV 2HFI HIS A 127 UNP P50833 EXPRESSION TAG
SEQADV 2HFI HIS A 128 UNP P50833 EXPRESSION TAG
SEQADV 2HFI HIS A 129 UNP P50833 EXPRESSION TAG
SEQADV 2HFI HIS A 130 UNP P50833 EXPRESSION TAG
SEQADV 2HFI HIS A 131 UNP P50833 EXPRESSION TAG
SEQRES 1 A 131 MET LEU SER GLN THR LEU LEU GLU MET THR GLU GLN MET
SEQRES 2 A 131 ILE GLU VAL ALA GLU LYS GLY ALA ASP ARG TYR GLN GLU
SEQRES 3 A 131 GLY LYS ASN SER ASN HIS SER TYR ASP PHE PHE GLU THR
SEQRES 4 A 131 ILE LYS PRO ALA VAL GLU GLU ASN ASP GLU LEU ALA ALA
SEQRES 5 A 131 ARG TRP ALA GLU GLY ALA LEU GLU LEU ILE LYS VAL ARG
SEQRES 6 A 131 ARG PRO LYS TYR VAL HIS LYS GLU GLN ILE GLU ALA VAL
SEQRES 7 A 131 LYS ASP ASN PHE LEU GLU LEU VAL LEU GLN SER TYR VAL
SEQRES 8 A 131 HIS HIS ILE HIS LYS LYS ARG PHE LYS ASP ILE THR GLU
SEQRES 9 A 131 SER VAL LEU TYR THR LEU HIS ALA VAL LYS ASP GLU ILE
SEQRES 10 A 131 ALA ARG GLU ASP SER ARG LEU GLU HIS HIS HIS HIS HIS
SEQRES 11 A 131 HIS
HELIX 1 1 GLN A 4 GLY A 27 1 24
HELIX 2 2 THR A 39 ARG A 65 1 27
HELIX 3 3 HIS A 71 HIS A 92 1 22
HELIX 4 4 LYS A 96 ASP A 121 1 26
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