Header list of 2akk.pdb file
Complete list - g 9 2 Bytes
HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 03-AUG-05 2AKK TITLE SOLUTION STRUCTURE OF PHNA-LIKE PROTEIN RP4479 FROM RHODOPSEUDOMONAS TITLE 2 PALUSTRIS COMPND MOL_ID: 1; COMPND 2 MOLECULE: PHNA-LIKE PROTEIN; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: RP4479; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: RHODOPSEUDOMONAS PALUSTRIS; SOURCE 3 ORGANISM_TAXID: 258594; SOURCE 4 STRAIN: CGA009; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID KEYWDS BETA-STRAND PROTEIN; STRUCTURAL GENOMICS; PSI; PROTEIN STRUCTURE KEYWDS 2 INITIATIVE; NORTHEAST STRUCTURAL GENOMICS CONSORTIUM; NESG; ONTARIO KEYWDS 3 CENTRE FOR STRUCTURAL PROTEOMICS; OCSP, STRUCTURAL GENOMICS, UNKNOWN KEYWDS 4 FUNCTION EXPDTA SOLUTION NMR NUMMDL 20 AUTHOR B.WU,A.YEE,T.A.RAMELOT,A.SEMESI,A.LEMAK,M.KENNEDY,A.EDWARD, AUTHOR 2 C.H.ARROWSMITH,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG), AUTHOR 3 ONTARIO CENTRE FOR STRUCTURAL PROTEOMICS (OCSP) REVDAT 5 14-JUN-23 2AKK 1 REMARK REVDAT 4 05-FEB-20 2AKK 1 REMARK SEQADV REVDAT 3 13-JUL-11 2AKK 1 VERSN REVDAT 2 24-FEB-09 2AKK 1 VERSN REVDAT 1 22-AUG-06 2AKK 0 JRNL AUTH B.WU,A.YEE,T.A.RAMELOT,A.SEMESI,A.LEMAK,M.KENNEDY,A.EDWARD, JRNL AUTH 2 C.H.ARROWSMITH JRNL TITL SOLUTION STRUCTURE OF PHNA-LIKE PROTEIN RP4479 FROM JRNL TITL 2 RHODOPSEUDOMONAS PALUSTRIS JRNL REF TO BE PUBLISHED JRNL REFN REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NMRPIPE 2.3, CNS 1.0 REMARK 3 AUTHORS : DELAGLIO, F. (NMRPIPE), BRUNGER, A.T. ET AL (CNS) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: 1500 NOE-DERIVED DISTANCE RESTRAINTS REMARK 3 AND 75 TORSION ANGLE RESTRAINTS REMARK 4 REMARK 4 2AKK COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 23-AUG-05. REMARK 100 THE DEPOSITION ID IS D_1000034003. 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 : AMBINET REMARK 210 SAMPLE CONTENTS : 1MM RP4479, U-15N,13C: 450 MM REMARK 210 NACL, 25 MM NA2PO4, 1MM REMARK 210 BENZAMIDINE, 1XINHIBITOR REMARK 210 COOKTAIL, 0.01% NAN3, 95% H2O, 5% REMARK 210 D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY; 3D_13C REMARK 210 -SEPARATED_NOESY; 4D_13C- REMARK 210 SEPARATED_NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 800 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : CYANA 2.1 REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST REMARK 210 ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL 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 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 ILE A 3 53.13 -113.85 REMARK 500 1 SER A 31 73.53 55.89 REMARK 500 1 THR A 46 -159.33 -121.46 REMARK 500 2 SER A 31 79.52 63.91 REMARK 500 2 THR A 46 -156.80 -98.33 REMARK 500 2 LYS A 58 -73.93 -108.48 REMARK 500 3 ILE A 3 53.41 -115.12 REMARK 500 3 THR A 46 -159.77 -95.16 REMARK 500 3 LYS A 58 -70.37 -96.92 REMARK 500 3 THR A 66 33.09 -86.24 REMARK 500 4 ASP A 7 -163.50 -77.59 REMARK 500 4 SER A 30 -76.67 -128.26 REMARK 500 4 SER A 31 43.02 -176.18 REMARK 500 4 THR A 46 -158.69 -87.98 REMARK 500 4 LYS A 58 -56.14 -147.39 REMARK 500 5 ILE A 3 50.02 -107.26 REMARK 500 5 ASP A 7 -166.48 -79.31 REMARK 500 5 SER A 31 40.96 -83.93 REMARK 500 5 THR A 46 -167.62 -126.92 REMARK 500 5 LYS A 58 -74.13 -114.60 REMARK 500 6 THR A 46 -167.96 -118.80 REMARK 500 6 LYS A 58 -71.18 -119.99 REMARK 500 6 THR A 66 31.90 -89.29 REMARK 500 6 ALA A 72 -146.41 -100.64 REMARK 500 7 THR A 46 -162.75 -118.21 REMARK 500 7 LYS A 58 -65.62 -123.22 REMARK 500 8 ILE A 3 54.59 -91.46 REMARK 500 8 GLU A 4 95.84 -64.84 REMARK 500 8 LYS A 28 -62.03 72.03 REMARK 500 8 SER A 30 55.48 -144.25 REMARK 500 8 SER A 31 -74.64 -143.50 REMARK 500 8 ASP A 47 -34.83 -176.79 REMARK 500 8 THR A 66 33.01 -89.27 REMARK 500 9 LEU A 27 -72.48 -45.97 REMARK 500 9 LYS A 28 -96.38 -163.21 REMARK 500 10 ASP A 7 -161.93 -79.48 REMARK 500 10 SER A 31 33.65 -84.33 REMARK 500 10 THR A 46 -154.48 -104.35 REMARK 500 10 LYS A 58 -73.40 -113.23 REMARK 500 11 SER A 30 10.70 -140.58 REMARK 500 11 SER A 31 -70.37 -72.37 REMARK 500 11 THR A 46 -157.95 -94.44 REMARK 500 12 SER A 30 -171.37 67.17 REMARK 500 12 THR A 46 -159.77 -104.14 REMARK 500 12 LYS A 58 -69.80 -134.79 REMARK 500 12 ALA A 72 -157.94 -89.07 REMARK 500 13 LEU A 27 -74.85 -78.23 REMARK 500 14 THR A 46 -70.96 -87.33 REMARK 500 14 ASP A 47 -31.05 179.07 REMARK 500 15 GLU A 4 107.71 -51.39 REMARK 500 REMARK 500 THIS ENTRY HAS 74 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 6746 RELATED DB: BMRB REMARK 900 RELATED ID: RPT1 RELATED DB: TARGETDB DBREF 2AKK A 1 72 UNP Q6N1A7 Q6N1A7_RHOPA 1 72 SEQADV 2AKK GLY A 73 UNP Q6N1A7 CLONING ARTIFACT SEQADV 2AKK SER A 74 UNP Q6N1A7 CLONING ARTIFACT SEQRES 1 A 74 MET SER ILE GLU VAL ARG ASP CYS ASN GLY ALA LEU LEU SEQRES 2 A 74 ALA ASP GLY ASP ASN VAL SER LEU ILE LYS ASP LEU LYS SEQRES 3 A 74 LEU LYS GLY SER SER THR VAL LEU LYS ARG GLY THR MET SEQRES 4 A 74 ILE ARG GLY ILE ARG LEU THR ASP SER GLU ASP GLU ILE SEQRES 5 A 74 GLU GLY ARG THR ASP LYS ILE LYS GLY LEU VAL LEU ARG SEQRES 6 A 74 THR GLU PHE LEU LYS LYS ALA GLY SER SHEET 1 A 5 LYS A 60 ARG A 65 0 SHEET 2 A 5 GLU A 51 ARG A 55 -1 N ILE A 52 O LEU A 64 SHEET 3 A 5 MET A 39 LEU A 45 -1 N ARG A 44 O GLU A 53 SHEET 4 A 5 ASP A 17 LEU A 21 -1 N ASP A 17 O ILE A 43 SHEET 5 A 5 LEU A 69 LYS A 71 -1 O LYS A 70 N SER A 20 SHEET 1 B 2 LEU A 25 LEU A 27 0 SHEET 2 B 2 THR A 32 LEU A 34 -1 O THR A 32 N LEU A 27 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 - g 9 2 Bytes