Header list of 2hfq.pdb file
Complete list - r 9 2 Bytes
HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 25-JUN-06 2HFQ TITLE NMR STRUCTURE OF PROTEIN NE1680 FROM NITROSOMONAS EUROPAEA: NORTHEAST TITLE 2 STRUCTURAL GENOMICS CONSORTIUM TARGET NET5 COMPND MOL_ID: 1; COMPND 2 MOLECULE: HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: NITROSOMONAS EUROPAEA; SOURCE 3 ORGANISM_TAXID: 915; SOURCE 4 GENE: NE1680; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: NOVAGEN BL21(DE3) GOLD; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET15B DERIVATIVE KEYWDS A/B PROTEIN, STRUCTURAL GENOMICS, PSI-2, PROTEIN STRUCTURE KEYWDS 2 INITIATIVE, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM, NESG, UNKNOWN KEYWDS 3 FUNCTION EXPDTA SOLUTION NMR NUMMDL 20 AUTHOR J.R.CORT,A.A.YEE,V.YIM,J.LUKIN,M.A.KENNEDY,NORTHEAST STRUCTURAL AUTHOR 2 GENOMICS CONSORTIUM (NESG) REVDAT 3 09-MAR-22 2HFQ 1 REMARK SEQADV REVDAT 2 24-FEB-09 2HFQ 1 VERSN REVDAT 1 19-SEP-06 2HFQ 0 JRNL AUTH J.R.CORT,M.A.KENNEDY JRNL TITL NMR STRUCTURE OF PROTEIN NE1680 FROM NITROSOMONAS EUROPAEA: JRNL TITL 2 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET NET5 JRNL REF TO BE PUBLISHED JRNL REFN REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : FELIX 97, CNS 1.1, XPLOR-NIH REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE REMARK 3 -KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,READ,RICE,SIMONSON, REMARK 3 WARREN (CNS), C.D.SCHWIETERS,J.J.KUSZEWSKI,N.TJANDRA,G.MARIUS REMARK 3 CLORE (XPLOR-NIH) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2HFQ 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_1000038295. 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 REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 1 MM NE1680 U-13C,15N; 10MM REMARK 210 MOPS, 450 MM NACL, 10 MM DTT, REMARK 210 0.01% NAN3, PH 6.5, 90% H20, 10% REMARK 210 D2O; 1 MM NE1680 U-13C,15N; 10MM REMARK 210 MOPS, 450 MM NACL, 10 MM DTT, REMARK 210 0.01% NAN3, PH 6.5, 100% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_13C-SEPARATED_NOESY; 3D_15N REMARK 210 -SEPARATED_NOESY; 4D_13C- REMARK 210 SEPARATED_NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 750 MHZ; 900 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : SPARKY 3.106, AUTOSTRUCTURE REMARK 210 2.1.1, VNMR 6.1C REMARK 210 METHOD USED : THE STRUCTURE WAS DETERMINED REMARK 210 USING AUTOSTRUCTURE AND REFINED REMARK 210 MANUALLY REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 20 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20 REMARK 210 CONFORMERS, SELECTION CRITERIA : ALL CALCULATED STRUCTURES REMARK 210 SUBMITTED REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THE SAMPLE CONTAINS A 22 RESIDUE N-TERM TAG, AND A TWO REMARK 210 RESIDUE C-TERM CLONING ARTIFACT. NO COORDINATES FOR THESE REMARK 210 UNSTRUCTURED RESIDUES WERE INCLUDED. THE SAMPLE ALSO CONTAINS AN REMARK 210 APPARENT MUTATION AT POSITION 61, WHERE THE REPORTED GLUTAMINE REMARK 210 WAS FOUND TO BE GLUTAMIC ACID. 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 -21 REMARK 465 GLY A -20 REMARK 465 SER 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 GLY A 86 REMARK 465 SER A 87 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 HZ2 LYS A 31 OE1 GLU A 34 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 HIS A 16 145.44 -178.03 REMARK 500 1 GLU A 45 46.04 -99.68 REMARK 500 1 HIS A 59 -179.11 -177.18 REMARK 500 2 HIS A 16 152.20 73.74 REMARK 500 2 ARG A 27 62.97 -101.80 REMARK 500 2 THR A 51 -161.79 -122.52 REMARK 500 2 GLN A 73 -64.24 -92.58 REMARK 500 2 MET A 81 -71.63 -53.92 REMARK 500 2 CYS A 84 33.85 -143.27 REMARK 500 3 ASP A 14 54.87 -106.89 REMARK 500 3 MET A 18 98.70 -69.68 REMARK 500 3 GLU A 46 -160.83 65.40 REMARK 500 3 THR A 49 96.24 -65.88 REMARK 500 3 GLU A 82 -57.07 -135.75 REMARK 500 4 ASP A 14 -6.09 -143.23 REMARK 500 4 HIS A 16 150.14 74.13 REMARK 500 4 THR A 51 -168.60 -105.93 REMARK 500 4 GLU A 61 -167.76 -124.29 REMARK 500 4 MET A 81 -81.29 -79.48 REMARK 500 5 ARG A 27 36.44 -88.29 REMARK 500 5 CYS A 58 -73.38 -100.01 REMARK 500 5 GLU A 82 78.38 -151.21 REMARK 500 6 THR A 51 -164.64 -111.42 REMARK 500 6 CYS A 58 -62.79 -105.48 REMARK 500 6 MET A 81 -61.97 -92.42 REMARK 500 6 CYS A 84 127.66 -179.86 REMARK 500 7 GLU A 45 47.05 -84.01 REMARK 500 7 THR A 51 -167.00 -109.86 REMARK 500 7 MET A 81 -75.91 -59.93 REMARK 500 7 GLU A 82 -6.74 -145.52 REMARK 500 7 CYS A 84 -98.45 -107.32 REMARK 500 8 HIS A 16 156.00 71.63 REMARK 500 8 GLU A 45 -75.60 -78.19 REMARK 500 8 THR A 51 -169.06 -105.21 REMARK 500 8 HIS A 59 -178.76 -174.12 REMARK 500 8 GLN A 73 -65.45 -97.58 REMARK 500 8 GLU A 82 118.95 -161.29 REMARK 500 9 GLU A 46 -23.23 83.13 REMARK 500 9 ALA A 48 -151.81 52.85 REMARK 500 9 THR A 51 -164.09 -114.64 REMARK 500 10 ARG A 27 36.80 -99.69 REMARK 500 10 GLU A 45 -78.60 -106.42 REMARK 500 10 HIS A 59 -179.87 -174.01 REMARK 500 11 GLU A 45 31.22 -99.81 REMARK 500 11 HIS A 59 -164.48 177.64 REMARK 500 11 LYS A 80 98.14 -67.04 REMARK 500 11 GLU A 82 25.22 -150.41 REMARK 500 12 CYS A 58 -70.43 -100.96 REMARK 500 13 VAL A 17 107.89 -58.52 REMARK 500 13 LYS A 80 96.39 -67.01 REMARK 500 REMARK 500 THIS ENTRY HAS 75 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: NET5 RELATED DB: TARGETDB REMARK 999 REMARK 999 SEQUENCE REMARK 999 THE AUTHORS STATE THAT THE SAMPLE CONTAINS AN APPARENT REMARK 999 MUTATION AT POSITION 61, WHERE THE REPORTED GLUTAMINE WAS REMARK 999 FOUND TO BE GLUTAMIC ACID. DBREF 2HFQ A 1 85 UNP Q82U33 Q82U33_NITEU 1 85 SEQADV 2HFQ MET A -21 UNP Q82U33 CLONING ARTIFACT SEQADV 2HFQ GLY A -20 UNP Q82U33 CLONING ARTIFACT SEQADV 2HFQ SER A -19 UNP Q82U33 CLONING ARTIFACT SEQADV 2HFQ SER A -18 UNP Q82U33 CLONING ARTIFACT SEQADV 2HFQ HIS A -17 UNP Q82U33 EXPRESSION TAG SEQADV 2HFQ HIS A -16 UNP Q82U33 EXPRESSION TAG SEQADV 2HFQ HIS A -15 UNP Q82U33 EXPRESSION TAG SEQADV 2HFQ HIS A -14 UNP Q82U33 EXPRESSION TAG SEQADV 2HFQ HIS A -13 UNP Q82U33 EXPRESSION TAG SEQADV 2HFQ HIS A -12 UNP Q82U33 EXPRESSION TAG SEQADV 2HFQ SER A -11 UNP Q82U33 CLONING ARTIFACT SEQADV 2HFQ SER A -10 UNP Q82U33 CLONING ARTIFACT SEQADV 2HFQ GLY A -9 UNP Q82U33 CLONING ARTIFACT SEQADV 2HFQ ARG A -8 UNP Q82U33 CLONING ARTIFACT SEQADV 2HFQ GLU A -7 UNP Q82U33 CLONING ARTIFACT SEQADV 2HFQ ASN A -6 UNP Q82U33 CLONING ARTIFACT SEQADV 2HFQ LEU A -5 UNP Q82U33 CLONING ARTIFACT SEQADV 2HFQ TYR A -4 UNP Q82U33 CLONING ARTIFACT SEQADV 2HFQ PHE A -3 UNP Q82U33 CLONING ARTIFACT SEQADV 2HFQ GLN A -2 UNP Q82U33 CLONING ARTIFACT SEQADV 2HFQ GLY A -1 UNP Q82U33 CLONING ARTIFACT SEQADV 2HFQ HIS A 0 UNP Q82U33 CLONING ARTIFACT SEQADV 2HFQ GLU A 61 UNP Q82U33 GLN 61 SEE REMARK 999 SEQADV 2HFQ GLY A 86 UNP Q82U33 CLONING ARTIFACT SEQADV 2HFQ SER A 87 UNP Q82U33 CLONING ARTIFACT SEQRES 1 A 109 MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY SEQRES 2 A 109 ARG GLU ASN LEU TYR PHE GLN GLY HIS MET GLN ILE HIS SEQRES 3 A 109 VAL TYR ASP THR TYR VAL LYS ALA LYS ASP GLY HIS VAL SEQRES 4 A 109 MET HIS PHE ASP VAL PHE THR ASP VAL ARG ASP ASP LYS SEQRES 5 A 109 LYS ALA ILE GLU PHE ALA LYS GLN TRP LEU SER SER ILE SEQRES 6 A 109 GLY GLU GLU GLY ALA THR VAL THR SER GLU GLU CYS ARG SEQRES 7 A 109 PHE CYS HIS SER GLU LYS ALA PRO ASP GLU VAL ILE GLU SEQRES 8 A 109 ALA ILE LYS GLN ASN GLY TYR PHE ILE TYR LYS MET GLU SEQRES 9 A 109 GLY CYS ASN GLY SER HELIX 1 1 ASP A 28 GLY A 44 1 17 HELIX 2 2 PRO A 64 GLY A 75 1 12 SHEET 1 A 4 CYS A 55 LYS A 62 0 SHEET 2 A 4 GLN A 2 VAL A 10 -1 N VAL A 5 O CYS A 58 SHEET 3 A 4 MET A 18 THR A 24 -1 O MET A 18 N VAL A 10 SHEET 4 A 4 TYR A 76 TYR A 79 -1 O PHE A 77 N PHE A 23 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