USER MOD reduce.3.24.130724 H: found=0, std=0, add=18, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 18 hydrogens (0 hets) HEADER VIRAL PROTEIN 02-JUN-03 1PJE TITLE STRUCTURE OF THE CHANNEL-FORMING TRANS-MEMBRANE DOMAIN OF TITLE 2 VIRUS PROTEIN "U"(VPU) FROM HIV-1 COMPND MOL_ID: 1; COMPND 2 MOLECULE: VPU PROTEIN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: TRANS-MEMBRANE DOMAIN; COMPND 5 SYNONYM: U ORF PROTEIN; COMPND 6 ENGINEERED: YES; COMPND 7 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; SOURCE 3 ORGANISM_TAXID: 11676; SOURCE 4 GENE: VPU; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BLR(DE3)PLYSS; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET-31B(+) KEYWDS ALPHA-HELIX, VIRAL PROTEIN EXPDTA SOLID-STATE NMR AUTHOR S.H.PARK,A.A.MRSE,A.A.NEVZOROV,M.F.MESLEH,M.OBLATT-MONTAL, AUTHOR 2 M.MONTAL,S.J.OPELLA REVDAT 2 24-FEB-09 1PJE 1 VERSN REVDAT 1 14-OCT-03 1PJE 0 JRNL AUTH S.H.PARK,A.A.MRSE,A.A.NEVZOROV,M.F.MESLEH, JRNL AUTH 2 M.OBLATT-MONTAL,M.MONTAL,S.J.OPELLA JRNL TITL THREE-DIMENSIONAL STRUCTURE OF THE CHANNEL-FORMING JRNL TITL 2 TRANS-MEMBRANE DOMAIN OF VIRUS PROTEIN "U" (VPU) JRNL TITL 3 FROM HIV-1 JRNL REF J.MOL.BIOL. V. 333 409 2003 JRNL REFN ISSN 0022-2836 JRNL PMID 14529626 JRNL DOI 10.1016/J.JMB.2003.08.048 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : STRUCTURAL FITTING 1.0 REMARK 3 AUTHORS : NEVZOROV, OPELLA REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THIS STRUCTURE WAS CALCULATED BY REMARK 3 USING A STRUCTURAL FITTING ALGORITHM THAT FINDS TORSION ANGLES REMARK 3 BETWEEN CONSECUTIVE RESIDUES BASED ON THEIR NMR FREQUENCIES REMARK 4 REMARK 4 1PJE COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 03-JUN-03. REMARK 100 THE RCSB ID CODE IS RCSB019359. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 293 REMARK 210 PH : 7.0 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : COMPLETELY ALIGNED SAMPLE IN REMARK 210 GLASS PLATES: 3.5 MG VPU2-30+ REMARK 210 U-15N, 75 MG LIPID MIXTURE REMARK 210 (DOPC:DOPG, 9:1) REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : PISEMA REMARK 210 SPECTROMETER FIELD STRENGTH : 700 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NMRPIPE 2.1, STRUCTURAL REMARK 210 FITTING 1.0 REMARK 210 METHOD USED : DIRECT STRUCTURAL FITTING OF REMARK 210 2D SOLID-STATE NMR DATA REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : MINIMIZED AVERAGE STRUCTURE REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: PISEMA: POLARIZATION INVERSION SPIN EXCHANGE AT THE REMARK 210 MAGIC ANGLE REMARK 217 REMARK 217 SOLID STATE NMR STUDY REMARK 217 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLID REMARK 217 STATE NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 217 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 217 THESE RECORDS ARE MEANINGLESS. 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 RES C SSSEQI REMARK 465 MET A 1 REMARK 465 GLN A 2 REMARK 465 PRO A 3 REMARK 465 ILE A 4 REMARK 465 GLN A 5 REMARK 465 ILE A 6 REMARK 465 ILE A 26 REMARK 465 ILE A 27 REMARK 465 GLU A 28 REMARK 465 GLY A 29 REMARK 465 ARG A 30 REMARK 465 GLY A 31 REMARK 465 GLY A 32 REMARK 465 LYS A 33 REMARK 465 LYS A 34 REMARK 465 LYS A 35 REMARK 465 LYS A 36 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1PI8 RELATED DB: PDB REMARK 900 STRUCTURE OF THE CHANNEL-FORMING TRANS-MEMBRANE DOMAIN OF REMARK 900 VIRUS PROTEIN "U" (VPU) FROM HIV-1-NMR, 4 STRUCTURES DBREF 1PJE A 1 30 UNP Q70625 VPU_HV1LW 1 30 SEQADV 1PJE GLY A 29 UNP Q70625 TYR 29 ENGINEERED SEQADV 1PJE GLY A 31 UNP Q70625 CLONING ARTIFACT SEQADV 1PJE GLY A 32 UNP Q70625 CLONING ARTIFACT SEQADV 1PJE LYS A 33 UNP Q70625 CLONING ARTIFACT SEQADV 1PJE LYS A 34 UNP Q70625 CLONING ARTIFACT SEQADV 1PJE LYS A 35 UNP Q70625 CLONING ARTIFACT SEQADV 1PJE LYS A 36 UNP Q70625 CLONING ARTIFACT SEQRES 1 A 36 MET GLN PRO ILE GLN ILE ALA ILE VAL ALA LEU VAL VAL SEQRES 2 A 36 ALA ILE ILE ILE ALA ILE VAL VAL TRP SER ILE VAL ILE SEQRES 3 A 36 ILE GLU GLY ARG GLY GLY LYS LYS LYS LYS HELIX 1 1 ILE A 8 VAL A 25 1 18 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 ATOM 1 CA ALA A 7 -5.958 11.763 1.211 1.00 0.00 C ATOM 2 C ALA A 7 -5.441 10.748 0.206 1.00 0.00 C ATOM 3 O ALA A 7 -5.994 9.660 0.066 1.00 0.00 O ATOM 4 N ILE A 8 -4.372 11.123 -0.491 1.00 0.00 N ATOM 5 CA ILE A 8 -3.757 10.268 -1.489 1.00 0.00 C ATOM 6 C ILE A 8 -2.467 9.669 -0.955 1.00 0.00 C ATOM 7 O ILE A 8 -2.131 8.525 -1.255 1.00 0.00 O ATOM 0 H ILE A 8 -3.912 12.026 -0.377 1.00 0.00 H new ATOM 9 N VAL A 9 -1.752 10.460 -0.159 1.00 0.00 N ATOM 10 CA VAL A 9 -0.498 10.035 0.430 1.00 0.00 C ATOM 11 C VAL A 9 -0.724 8.873 1.384 1.00 0.00 C ATOM 12 O VAL A 9 -0.025 7.864 1.326 1.00 0.00 O ATOM 0 H VAL A 9 -2.030 11.409 0.091 1.00 0.00 H new ATOM 14 N ALA A 10 -1.711 9.034 2.261 1.00 0.00 N ATOM 15 CA ALA A 10 -2.053 8.018 3.237 1.00 0.00 C ATOM 16 C ALA A 10 -2.464 6.729 2.544 1.00 0.00 C ATOM 17 O ALA A 10 -1.880 5.673 2.777 1.00 0.00 O ATOM 0 H ALA A 10 -2.291 9.871 2.311 1.00 0.00 H new ATOM 19 N LEU A 11 -3.477 6.835 1.690 1.00 0.00 N ATOM 20 CA LEU A 11 -3.988 5.698 0.950 1.00 0.00 C ATOM 21 C LEU A 11 -2.886 5.069 0.114 1.00 0.00 C ATOM 22 O LEU A 11 -2.593 3.883 0.247 1.00 0.00 O ATOM 0 H LEU A 11 -3.962 7.711 1.495 1.00 0.00 H new ATOM 24 N VAL A 12 -2.282 5.882 -0.748 1.00 0.00 N ATOM 25 CA VAL A 12 -1.211 5.434 -1.617 1.00 0.00 C ATOM 26 C VAL A 12 -0.135 4.724 -0.812 1.00 0.00 C ATOM 27 O VAL A 12 0.273 3.614 -1.145 1.00 0.00 O ATOM 0 H VAL A 12 -2.524 6.867 -0.860 1.00 0.00 H new ATOM 29 N VAL A 13 0.316 5.384 0.251 1.00 0.00 N ATOM 30 CA VAL A 13 1.343 4.843 1.120 1.00 0.00 C ATOM 31 C VAL A 13 0.884 3.530 1.733 1.00 0.00 C ATOM 32 O VAL A 13 1.539 2.501 1.585 1.00 0.00 O ATOM 0 H VAL A 13 -0.022 6.305 0.529 1.00 0.00 H new ATOM 34 N ALA A 14 -0.253 3.583 2.423 1.00 0.00 N ATOM 35 CA ALA A 14 -0.823 2.417 3.068 1.00 0.00 C ATOM 36 C ALA A 14 -1.284 1.406 2.029 1.00 0.00 C ATOM 37 O ALA A 14 -0.889 0.243 2.062 1.00 0.00 O ATOM 0 H ALA A 14 -0.799 4.436 2.547 1.00 0.00 H new ATOM 39 N ILE A 15 -2.123 1.870 1.108 1.00 0.00 N ATOM 40 CA ILE A 15 -2.653 1.033 0.050 1.00 0.00 C ATOM 41 C ILE A 15 -1.525 0.346 -0.700 1.00 0.00 C ATOM 42 O ILE A 15 -1.612 -0.836 -1.025 1.00 0.00 O ATOM 0 H ILE A 15 -2.451 2.835 1.079 1.00 0.00 H new ATOM 44 N ILE A 16 -0.466 1.105 -0.968 1.00 0.00 N ATOM 45 CA ILE A 16 0.693 0.597 -1.677 1.00 0.00 C ATOM 46 C ILE A 16 1.417 -0.441 -0.837 1.00 0.00 C ATOM 47 O ILE A 16 1.607 -1.578 -1.266 1.00 0.00 O ATOM 0 H ILE A 16 -0.392 2.086 -0.699 1.00 0.00 H new ATOM 49 N ILE A 17 1.817 -0.033 0.364 1.00 0.00 N ATOM 50 CA ILE A 17 2.521 -0.904 1.284 1.00 0.00 C ATOM 51 C ILE A 17 1.796 -2.233 1.419 1.00 0.00 C ATOM 52 O ILE A 17 2.420 -3.292 1.443 1.00 0.00 O ATOM 0 H ILE A 17 1.660 0.910 0.721 1.00 0.00 H new ATOM 54 N ALA A 18 0.472 -2.159 1.506 1.00 0.00 N ATOM 55 CA ALA A 18 -0.364 -3.337 1.640 1.00 0.00 C ATOM 56 C ALA A 18 -0.307 -4.176 0.373 1.00 0.00 C ATOM 57 O ALA A 18 0.007 -5.363 0.417 1.00 0.00 O ATOM 0 H ALA A 18 -0.047 -1.281 1.485 1.00 0.00 H new ATOM 59 N ILE A 19 -0.615 -3.538 -0.752 1.00 0.00 N ATOM 60 CA ILE A 19 -0.608 -4.198 -2.044 1.00 0.00 C ATOM 61 C ILE A 19 0.746 -4.838 -2.307 1.00 0.00 C ATOM 62 O ILE A 19 0.830 -6.008 -2.675 1.00 0.00 O ATOM 0 H ILE A 19 -0.875 -2.552 -0.789 1.00 0.00 H new ATOM 64 N VAL A 20 1.800 -4.052 -2.111 1.00 0.00 N ATOM 65 CA VAL A 20 3.159 -4.513 -2.319 1.00 0.00 C ATOM 66 C VAL A 20 3.500 -5.623 -1.339 1.00 0.00 C ATOM 67 O VAL A 20 4.023 -6.667 -1.724 1.00 0.00 O ATOM 0 H VAL A 20 1.732 -3.082 -1.805 1.00 0.00 H new ATOM 69 N VAL A 21 3.196 -5.381 -0.067 1.00 0.00 N ATOM 70 CA VAL A 21 3.457 -6.340 0.989 1.00 0.00 C ATOM 71 C VAL A 21 2.582 -7.570 0.820 1.00 0.00 C ATOM 72 O VAL A 21 3.080 -8.690 0.721 1.00 0.00 O ATOM 0 H VAL A 21 2.763 -4.515 0.255 1.00 0.00 H new ATOM 74 N TRP A 22 1.272 -7.343 0.787 1.00 0.00 N ATOM 75 CA TRP A 22 0.304 -8.412 0.630 1.00 0.00 C ATOM 76 C TRP A 22 0.551 -9.170 -0.663 1.00 0.00 C ATOM 77 O TRP A 22 0.391 -10.387 -0.722 1.00 0.00 O ATOM 0 H TRP A 22 0.858 -6.415 0.868 1.00 0.00 H new ATOM 79 N SER A 23 0.944 -8.430 -1.696 1.00 0.00 N ATOM 80 CA SER A 23 1.220 -9.002 -2.999 1.00 0.00 C ATOM 81 C SER A 23 2.447 -9.899 -2.937 1.00 0.00 C ATOM 82 O SER A 23 2.436 -11.018 -3.445 1.00 0.00 O ATOM 0 H SER A 23 1.078 -7.420 -1.648 1.00 0.00 H new ATOM 84 N ILE A 24 3.499 -9.389 -2.306 1.00 0.00 N ATOM 85 CA ILE A 24 4.745 -10.119 -2.161 1.00 0.00 C ATOM 86 C ILE A 24 4.508 -11.436 -1.439 1.00 0.00 C ATOM 87 O ILE A 24 5.070 -12.466 -1.806 1.00 0.00 O ATOM 0 H ILE A 24 3.508 -8.461 -1.883 1.00 0.00 H new ATOM 89 N VAL A 25 3.668 -11.385 -0.410 1.00 0.00 N ATOM 90 CA VAL A 25 3.338 -12.555 0.380 1.00 0.00 C ATOM 0 H VAL A 25 3.201 -10.531 -0.105 1.00 0.00 H new TER 92 VAL A 25 END