Header list of 2a3j.pdb file
Complete list - r 9 2 Bytes
HEADER RNA BINDING PROTEIN 24-JUN-05 2A3J TITLE STRUCTURE OF URNDESIGN, A COMPLETE COMPUTATIONAL REDESIGN OF HUMAN U1A TITLE 2 PROTEIN COMPND MOL_ID: 1; COMPND 2 MOLECULE: U1 SMALL NUCLEAR RIBONUCLEOPROTEIN A; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: RNA BINDING DOMAIN, RESIDUES 2-97; COMPND 5 SYNONYM: U1 SNRNP PROTEIN A, U1A PROTEIN, U1-A; COMPND 6 ENGINEERED: YES; COMPND 7 OTHER_DETAILS: COMPUTATIONALLY REDESIGNED VARIANT SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET 29(B) KEYWDS COMPUTATIONALLY DESIGNED PROTEIN, RRM, U1A, RNA BINDING PROTEIN EXPDTA SOLUTION NMR NUMMDL 20 AUTHOR G.VARANI,N.DOBSON,G.DANTAS,D.BAKER REVDAT 3 09-MAR-22 2A3J 1 REMARK REVDAT 2 24-FEB-09 2A3J 1 VERSN REVDAT 1 06-JUN-06 2A3J 0 JRNL AUTH N.DOBSON,G.DANTAS,D.BAKER,G.VARANI JRNL TITL HIGH-RESOLUTION STRUCTURAL VALIDATION OF THE COMPUTATIONAL JRNL TITL 2 REDESIGN OF HUMAN U1A PROTEIN JRNL REF STRUCTURE V. 14 847 2006 JRNL REFN ISSN 0969-2126 JRNL PMID 16698546 JRNL DOI 10.1016/J.STR.2006.02.011 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NMRPIPE 1.0, CYANA 1.1, 2.0 REMARK 3 AUTHORS : DELAGLIO (NMRPIPE), GUNTERT (CYANA) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2A3J COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 26-JUL-05. REMARK 100 THE DEPOSITION ID IS D_1000033442. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 6.8 REMARK 210 IONIC STRENGTH : 50 MM SODIUM PHOSPHATE REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : U-15N,VARIANT OF U1A, 50 MM REMARK 210 SODIUM PHOSPHATE,5% D2O; U-15N, REMARK 210 13C, VARIANT OF U1A, 50 MM REMARK 210 SODIUM PHOSPHATE, 5% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 15N-HSQC; 13C-15N REMARK 210 -HSQC; HNCA(CO)CB; HNCO; HBHA(CO) REMARK 210 NH; CBCA(CO)NH; 3D HCCH-TOCSY; REMARK 210 3D 13C-EDITED NOESY; 3D 15N- REMARK 210 EDITED NOESY; 2D NOESY IN D2O REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 750 MHZ; 600 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE; AMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER; VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : CANDID 1.1, 2.0, CYANA 1.1, 2.0 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 : 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 1 REMARK 465 LYS A 2 REMARK 465 GLU A 3 REMARK 465 THR A 4 REMARK 465 ALA A 5 REMARK 465 ALA A 6 REMARK 465 ALA A 7 REMARK 465 LYS A 8 REMARK 465 PHE A 9 REMARK 465 GLU A 10 REMARK 465 ARG A 11 REMARK 465 GLN A 12 REMARK 465 HIS A 13 REMARK 465 MET A 14 REMARK 465 ASP A 15 REMARK 465 SER A 16 REMARK 465 PRO A 17 REMARK 465 ASP A 18 REMARK 465 LEU A 19 REMARK 465 GLY A 20 REMARK 465 SER A 21 REMARK 465 GLY A 118 REMARK 465 SER A 119 REMARK 465 LEU A 120 REMARK 465 GLU A 121 REMARK 465 HIS A 122 REMARK 465 HIS A 123 REMARK 465 HIS A 124 REMARK 465 HIS A 125 REMARK 465 HIS A 126 REMARK 465 HIS A 127 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 25 94.11 60.85 REMARK 500 1 THR A 26 74.34 -116.70 REMARK 500 1 GLU A 27 153.74 63.34 REMARK 500 1 SER A 29 100.52 -160.86 REMARK 500 1 GLN A 57 -74.81 -110.56 REMARK 500 1 ASP A 62 124.75 179.93 REMARK 500 1 ASP A 66 -164.83 -61.85 REMARK 500 1 ASP A 69 -169.87 -60.64 REMARK 500 1 SER A 72 -73.51 -100.81 REMARK 500 1 ASN A 100 -59.15 177.90 REMARK 500 1 PRO A 101 92.64 -69.78 REMARK 500 1 GLN A 111 41.27 -154.21 REMARK 500 2 THR A 26 -58.04 -124.91 REMARK 500 2 PRO A 28 -176.93 -69.78 REMARK 500 2 SER A 29 109.15 -160.21 REMARK 500 2 GLN A 57 -72.26 -109.24 REMARK 500 2 ASP A 62 124.36 -180.00 REMARK 500 2 ASP A 66 -164.25 -62.09 REMARK 500 2 ASP A 69 -169.08 -61.10 REMARK 500 2 SER A 72 -73.63 -98.81 REMARK 500 2 ASN A 100 -60.90 179.58 REMARK 500 2 GLN A 111 -62.01 -175.06 REMARK 500 3 GLN A 57 -74.74 -113.04 REMARK 500 3 ASP A 62 124.94 -179.92 REMARK 500 3 ASP A 66 -163.43 -62.59 REMARK 500 3 SER A 72 -72.70 -119.21 REMARK 500 3 ASN A 100 -60.95 179.70 REMARK 500 3 PRO A 110 -178.13 -69.81 REMARK 500 3 GLN A 111 35.26 -174.98 REMARK 500 4 HIS A 25 80.15 55.02 REMARK 500 4 GLN A 57 -74.84 -110.85 REMARK 500 4 ASP A 62 124.86 179.95 REMARK 500 4 ASP A 66 -163.66 -62.32 REMARK 500 4 SER A 72 -72.78 -116.29 REMARK 500 4 ASN A 100 -60.95 179.56 REMARK 500 4 PRO A 110 -178.56 -69.76 REMARK 500 4 GLN A 111 -37.64 -174.42 REMARK 500 5 GLN A 57 -74.88 -112.34 REMARK 500 5 ASP A 62 124.80 179.96 REMARK 500 5 ASP A 66 -163.55 -62.34 REMARK 500 5 SER A 72 -72.95 -119.13 REMARK 500 5 ASN A 100 -60.99 179.62 REMARK 500 5 PRO A 110 -176.01 -69.79 REMARK 500 5 GLN A 111 56.41 -166.01 REMARK 500 6 SER A 29 73.44 63.20 REMARK 500 6 GLN A 57 -75.05 -111.92 REMARK 500 6 ASP A 62 125.17 -179.88 REMARK 500 6 ASP A 66 -163.98 -62.19 REMARK 500 6 SER A 72 -72.67 -116.73 REMARK 500 6 ASN A 100 -61.02 179.56 REMARK 500 REMARK 500 THIS ENTRY HAS 171 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 999 REMARK 999 SEQUENCE REMARK 999 ACCORDING TO AUTHORS, THE PROTEIN WAS DESIGNED USING REMARK 999 (ROSETTA), RETAINING THE SAME STRUCTURE AS HUMAN U1A BUT REMARK 999 A DIFFERENT SEQUENCE (34% SEQUENCE HOMOLOGY). THE REMARK 999 STRUCTURE CORRESPONDS TO RESIDUES 2-97 IN THE NATIVE REMARK 999 PROTEIN FOLLOWED BY A HIS TAG. DBREF 2A3J A 24 101 UNP P09012 SNRPA_HUMAN 3 80 SEQRES 1 A 127 MET LYS GLU THR ALA ALA ALA LYS PHE GLU ARG GLN HIS SEQRES 2 A 127 MET ASP SER PRO ASP LEU GLY SER THR PRO PRO HIS THR SEQRES 3 A 127 GLU PRO SER GLN VAL VAL LEU ILE THR ASN ILE ASN PRO SEQRES 4 A 127 GLU VAL PRO LYS GLU LYS LEU GLN ALA LEU LEU TYR ALA SEQRES 5 A 127 LEU ALA SER SER GLN GLY ASP ILE LEU ASP ILE VAL VAL SEQRES 6 A 127 ASP LEU SER ASP ASP ASN SER GLY LYS ALA TYR ILE VAL SEQRES 7 A 127 PHE ALA THR GLN GLU SER ALA GLN ALA PHE VAL GLU ALA SEQRES 8 A 127 PHE GLN GLY TYR PRO PHE GLN GLY ASN PRO LEU VAL ILE SEQRES 9 A 127 THR PHE SER GLU THR PRO GLN SER GLN VAL ALA GLU ASP SEQRES 10 A 127 GLY SER LEU GLU HIS HIS HIS HIS HIS HIS HELIX 1 1 PRO A 42 GLY A 58 1 17 HELIX 2 2 THR A 81 PHE A 92 1 12 HELIX 3 3 GLN A 111 GLU A 116 1 6 SHEET 1 A 4 ILE A 60 VAL A 65 0 SHEET 2 A 4 ALA A 75 PHE A 79 -1 O TYR A 76 N VAL A 64 SHEET 3 A 4 VAL A 31 THR A 35 -1 N ILE A 34 O ALA A 75 SHEET 4 A 4 VAL A 103 PHE A 106 -1 O THR A 105 N LEU A 33 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