Header list of 2hi6.pdb file
Complete list - r 9 2 Bytes
HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 29-JUN-06 2HI6
TITLE SOLUTION NMR STRUCTURE OF UPF0107 PROTEIN AF_0055, NORTHEAST
TITLE 2 STRUCTURAL GENOMICS CONSORTIUM TARGET GR101
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: UPF0107 PROTEIN AF0055;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: ARCHAEOGLOBUS FULGIDUS;
SOURCE 3 ORGANISM_TAXID: 2234;
SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 6 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+ MAGIC;
SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 8 EXPRESSION_SYSTEM_PLASMID: GR101-21.1
KEYWDS UPF0107 PROTEIN AF_0055GFT, STRUCTURAL GENOMICS, PSI-2, PROTEIN
KEYWDS 2 STRUCTURE INITIATIVE, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM,
KEYWDS 3 NESG, UNKNOWN FUNCTION
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR G.LIU,H.ATREYA,D.XU,D.K.SUKUMARAN,C.X.CHEN,H.JANJUA,K.CUNNINGHAM,L.-
AUTHOR 2 C.MA,R.XIAO,J.LIU,M.BARAN,G.V.T.SWAPNA,T.B.ACTON,B.ROST,
AUTHOR 3 G.T.MONTELIONE,T.SZYPERSKI,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM
AUTHOR 4 (NESG)
REVDAT 3 09-MAR-22 2HI6 1 REMARK SEQADV
REVDAT 2 24-FEB-09 2HI6 1 VERSN
REVDAT 1 29-AUG-06 2HI6 0
JRNL AUTH G.LIU,H.ATREYA,D.XU,D.K.SUKUMARAN,C.X.CHEN,H.JANJUA,
JRNL AUTH 2 K.CUNNINGHAM,L.-C.MA,R.XIAO,J.LIU,M.BARAN,G.V.T.SWAPNA,
JRNL AUTH 3 T.B.ACTON,B.ROST,G.T.MONTELIONE,T.SZYPERSKI
JRNL TITL SOLUTION NMR STRUCTURE OF UPF0107 PROTEIN AF_0055, NORTHEAST
JRNL TITL 2 STRUCTURAL GENOMICS CONSORTIUM TARGET GR101 (CASP TARGET)
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : VNMR 6.1C, CNS 1.1
REMARK 3 AUTHORS : BRUNGER, A.T. (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2HI6 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 30-JUN-06.
REMARK 100 THE DEPOSITION ID IS D_1000038374.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 5.5
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 5-5.5MM CACL2, 100MM NACL, 20MM
REMARK 210 NH4OAC, 10MM DTT, 0.02% NAN3, PH
REMARK 210 5.5, 5% D2O, 95% H2O U-15N,13C
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)D HABCAB(CO)NHN;
REMARK 210 GFT (4,3)D HCCH
REMARK 210 SPECTROMETER FIELD STRENGTH : 750 MHZ; 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, AUTOASSIGN 1.15.1,
REMARK 210 AUTOSTRUCTURE 2.0, CYANA 2.1
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: 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 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 0
REMARK 465 LEU A 133
REMARK 465 GLU A 134
REMARK 465 HIS A 135
REMARK 465 HIS A 136
REMARK 465 HIS A 137
REMARK 465 HIS A 138
REMARK 465 HIS A 139
REMARK 465 HIS A 140
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 HZ3 LYS A 32 OE1 GLU A 33 1.57
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 21 -61.07 68.54
REMARK 500 1 CYS A 41 -56.23 -161.27
REMARK 500 1 GLU A 42 -51.73 -173.29
REMARK 500 1 ILE A 43 44.57 -92.05
REMARK 500 1 PRO A 100 109.70 -40.04
REMARK 500 2 THR A 9 -165.00 -109.57
REMARK 500 2 PHE A 26 31.26 -85.48
REMARK 500 2 CYS A 41 -178.22 174.55
REMARK 500 2 ALA A 49 88.04 -68.25
REMARK 500 2 SER A 65 -154.56 60.06
REMARK 500 2 TYR A 66 -56.48 72.35
REMARK 500 2 GLU A 98 59.89 71.71
REMARK 500 2 PRO A 100 107.56 -38.29
REMARK 500 3 CYS A 41 -73.65 -172.81
REMARK 500 3 GLU A 42 -51.18 -156.58
REMARK 500 3 TYR A 66 -43.76 75.58
REMARK 500 4 THR A 9 -164.25 -125.29
REMARK 500 4 SER A 65 -77.10 173.13
REMARK 500 5 LYS A 2 77.84 64.34
REMARK 500 5 CYS A 41 -49.63 -178.68
REMARK 500 5 GLU A 42 -45.98 176.20
REMARK 500 5 VAL A 48 -76.52 -74.47
REMARK 500 5 ALA A 49 81.42 46.30
REMARK 500 5 THR A 62 16.91 53.89
REMARK 500 5 TYR A 66 -21.61 -156.24
REMARK 500 6 CYS A 41 -41.20 -166.87
REMARK 500 6 ALA A 49 92.51 -67.22
REMARK 500 6 THR A 62 42.86 -83.70
REMARK 500 6 SER A 65 -161.03 52.51
REMARK 500 6 TYR A 66 -31.95 69.32
REMARK 500 6 PRO A 100 105.43 -47.89
REMARK 500 6 THR A 115 94.62 -67.87
REMARK 500 7 LYS A 2 96.86 63.74
REMARK 500 7 CYS A 41 -170.64 -174.22
REMARK 500 7 GLU A 98 72.54 65.91
REMARK 500 7 PRO A 100 110.04 -39.30
REMARK 500 8 THR A 9 -164.99 -113.13
REMARK 500 8 SER A 25 -26.81 68.57
REMARK 500 8 PHE A 26 -31.25 75.36
REMARK 500 8 CYS A 41 39.04 -170.80
REMARK 500 8 GLU A 42 -29.94 75.63
REMARK 500 8 ALA A 49 94.62 -64.87
REMARK 500 8 LYS A 59 -70.59 174.64
REMARK 500 8 SER A 61 -165.52 70.24
REMARK 500 8 THR A 62 58.12 -102.00
REMARK 500 8 SER A 65 12.76 56.43
REMARK 500 8 THR A 86 124.03 72.48
REMARK 500 8 PRO A 100 112.56 -35.30
REMARK 500 8 THR A 115 107.49 -58.40
REMARK 500 8 ASP A 117 -166.96 -101.09
REMARK 500
REMARK 500 THIS ENTRY HAS 134 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: GR101 RELATED DB: TARGETDB
DBREF 2HI6 A 1 132 UNP O30181 Y055_ARCFU 2 132
SEQADV 2HI6 MET A 0 UNP O30181 INITIATING METHIONINE
SEQADV 2HI6 VAL A 1 UNP O30181 CLONING ARTIFACT
SEQADV 2HI6 LEU A 133 UNP O30181 CLONING ARTIFACT
SEQADV 2HI6 GLU A 134 UNP O30181 CLONING ARTIFACT
SEQADV 2HI6 HIS A 135 UNP O30181 EXPRESSION TAG
SEQADV 2HI6 HIS A 136 UNP O30181 EXPRESSION TAG
SEQADV 2HI6 HIS A 137 UNP O30181 EXPRESSION TAG
SEQADV 2HI6 HIS A 138 UNP O30181 EXPRESSION TAG
SEQADV 2HI6 HIS A 139 UNP O30181 EXPRESSION TAG
SEQADV 2HI6 HIS A 140 UNP O30181 EXPRESSION TAG
SEQRES 1 A 141 MET VAL LYS PHE ALA CYS ARG ALA ILE THR ARG GLY ARG
SEQRES 2 A 141 ALA GLU GLY GLU ALA LEU VAL THR LYS GLU TYR ILE SER
SEQRES 3 A 141 PHE LEU GLY GLY ILE ASP LYS GLU THR GLY ILE VAL LYS
SEQRES 4 A 141 GLU ASP CYS GLU ILE LYS GLY GLU SER VAL ALA GLY ARG
SEQRES 5 A 141 ILE LEU VAL PHE PRO GLY GLY LYS GLY SER THR VAL GLY
SEQRES 6 A 141 SER TYR VAL LEU LEU ASN LEU ARG LYS ASN GLY VAL ALA
SEQRES 7 A 141 PRO LYS ALA ILE ILE ASN LYS LYS THR GLU THR ILE ILE
SEQRES 8 A 141 ALA VAL GLY ALA ALA MET ALA GLU ILE PRO LEU VAL GLU
SEQRES 9 A 141 VAL ARG ASP GLU LYS PHE PHE GLU ALA VAL LYS THR GLY
SEQRES 10 A 141 ASP ARG VAL VAL VAL ASN ALA ASP GLU GLY TYR VAL GLU
SEQRES 11 A 141 LEU ILE GLU LEU GLU HIS HIS HIS HIS HIS HIS
HELIX 1 1 TYR A 66 GLY A 75 1 10
HELIX 2 2 GLU A 87 GLU A 98 1 12
HELIX 3 3 GLU A 107 VAL A 113 1 7
SHEET 1 A 8 LYS A 2 ALA A 4 0
SHEET 2 A 8 TYR A 127 ILE A 131 -1 O VAL A 128 N PHE A 3
SHEET 3 A 8 ARG A 118 ASN A 122 -1 N VAL A 120 O GLU A 129
SHEET 4 A 8 ARG A 12 VAL A 19 -1 N ALA A 13 O VAL A 121
SHEET 5 A 8 ILE A 52 PHE A 55 1 O ILE A 52 N LEU A 18
SHEET 6 A 8 ALA A 80 ASN A 83 1 O ALA A 80 N LEU A 53
SHEET 7 A 8 LEU A 101 GLU A 103 1 O VAL A 102 N ASN A 83
SHEET 8 A 8 ARG A 6 ALA A 7 -1 N ARG A 6 O GLU A 103
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