HEADER MEMBRANE PROTEIN 21-JUL-07 2RLL TITLE CCR5 NT(7-15) COMPND MOL_ID: 1; COMPND 2 MOLECULE: 9-MER FROM C-C CHEMOKINE RECEPTOR TYPE 5; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: EXTRACELLULAR DOMAIN, UNP RESIDUES 7-15; COMPND 5 SYNONYM: C-C CKR-5, CC-CKR-5, CCR-5, CCR5, HIV-1 FUSION COMPND 6 CORECEPTOR, CHEMR13, CD195 ANTIGEN; COMPND 7 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THIS PEPTIDE WAS CHEMICALLY SYNTHESIZED BY SOURCE 4 SOLID PHASE SYNTHESIS AND PURIFIED BY REVERSE PHASE HPLC.; SOURCE 5 THIS SEQUENCE OCCURS NATURALLY IN HUMANS. KEYWDS HIV-1 CORECEPTOR CCR5 N-TERMINUS BOUND TO GP120:CD4, G- KEYWDS 2 PROTEIN COUPLED RECEPTOR, GLYCOPROTEIN, HOST-VIRUS KEYWDS 3 INTERACTION, MEMBRANE, POLYMORPHISM, SULFATION, TRANSDUCER, KEYWDS 4 TRANSMEMBRANE, MEMBRANE PROTEIN EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR C.A.BEWLEY,S.N.LAM REVDAT 3 24-FEB-09 2RLL 1 VERSN REVDAT 2 16-OCT-07 2RLL 1 JRNL REVDAT 1 25-SEP-07 2RLL 0 JRNL AUTH C.-C.HUANG,S.N.LAM,P.ACHARYA,M.TANG,S.-H.XIANG, JRNL AUTH 2 S.S.HUSSAN,R.L.STANFIELD,J.ROBINSON,J.SODROSKI, JRNL AUTH 3 I.A.WILSON,R.WYATT,C.A.BEWLEY,P.D.KWONG JRNL TITL STRUCTURES OF THE CCR5 N TERMINUS AND OF A JRNL TITL 2 TYROSINE-SULFATED ANTIBODY WITH HIV-1 GP120 AND CD4 JRNL REF SCIENCE V. 317 1930 2007 JRNL REFN ISSN 0036-8075 JRNL PMID 17901336 JRNL DOI 10.1126/SCIENCE.1145373 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR_NIH REMARK 3 AUTHORS : SCHWIETERS, KUSZEWSKI, TJANDRA AND CLORE REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2RLL COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 26-JUL-07. REMARK 100 THE RCSB ID CODE IS RCSB150007. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 300 REMARK 210 PH : 6.8 REMARK 210 IONIC STRENGTH : 50MM NACL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 800UM PROTEIN; 90% H2O, 10% REMARK 210 D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D 1H-13C HSQC, 2D 1H-1H REMARK 210 TOCSY, 2D 1H-1H NOESY, 2D 1H- REMARK 210 1H COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ, 600 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR_NIH REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 30 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST REMARK 210 RESTRAINT VIOLATIONS 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. DBREF 2RLL A 7 15 UNP P51681 CCR5_HUMAN 7 15 SEQRES 1 A 9 SER PRO ILE TYS ASP ILE ASN TYS TYR MODRES 2RLL TYS A 10 TYR O-SULFO-L-TYROSINE MODRES 2RLL TYS A 14 TYR O-SULFO-L-TYROSINE HET TYS A 10 24 HET TYS A 14 24 HETNAM TYS O-SULFO-L-TYROSINE FORMUL 1 TYS 2(C9 H11 N O6 S) HELIX 1 1 PRO A 8 TYR A 15 1 8 LINK C ILE A 9 N TYS A 10 1555 1555 1.31 LINK C TYS A 10 N ASP A 11 1555 1555 1.31 LINK C ASN A 13 N TYS A 14 1555 1555 1.31 LINK C TYS A 14 N TYR A 15 1555 1555 1.31 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 N SER A 7 -2.730 -6.604 -12.853 1.00 3.79 N ATOM 2 CA SER A 7 -1.255 -6.792 -12.947 1.00 3.23 C ATOM 3 C SER A 7 -0.751 -6.315 -14.319 1.00 2.13 C ATOM 4 O SER A 7 0.313 -5.737 -14.421 1.00 2.40 O ATOM 5 CB SER A 7 -0.915 -8.279 -12.745 1.00 3.73 C ATOM 6 OG SER A 7 -2.114 -9.042 -12.773 1.00 4.16 O ATOM 7 H1 SER A 7 -3.020 -5.820 -13.471 1.00 4.23 H ATOM 8 H2 SER A 7 -2.989 -6.385 -11.869 1.00 3.98 H ATOM 9 H3 SER A 7 -3.211 -7.475 -13.153 1.00 4.07 H ATOM 10 HA SER A 7 -0.777 -6.208 -12.174 1.00 3.72 H ATOM 11 HB2 SER A 7 -0.261 -8.621 -13.531 1.00 3.86 H ATOM 12 HB3 SER A 7 -0.420 -8.408 -11.791 1.00 4.17 H ATOM 13 HG SER A 7 -2.770 -8.583 -12.241 1.00 4.37 H ATOM 14 N PRO A 8 -1.498 -6.560 -15.368 1.00 1.47 N ATOM 15 CA PRO A 8 -1.106 -6.154 -16.741 1.00 1.06 C ATOM 16 C PRO A 8 -1.552 -4.728 -17.082 1.00 0.74 C ATOM 17 O PRO A 8 -2.657 -4.504 -17.537 1.00 0.71 O ATOM 18 CB PRO A 8 -1.828 -7.173 -17.622 1.00 2.07 C ATOM 19 CG PRO A 8 -3.044 -7.592 -16.848 1.00 2.54 C ATOM 20 CD PRO A 8 -2.797 -7.248 -15.369 1.00 2.27 C ATOM 21 HA PRO A 8 -0.042 -6.256 -16.873 1.00 1.46 H ATOM 22 HB2 PRO A 8 -2.116 -6.716 -18.561 1.00 2.53 H ATOM 23 HB3 PRO A 8 -1.193 -8.026 -17.801 1.00 2.55 H ATOM 24 HG2 PRO A 8 -3.913 -7.058 -17.211 1.00 3.25 H ATOM 25 HG3 PRO A 8 -3.199 -8.655 -16.950 1.00 2.92 H ATOM 26 HD2 PRO A 8 -3.577 -6.593 -15.005 1.00 3.00 H ATOM 27 HD3 PRO A 8 -2.745 -8.146 -14.774 1.00 2.42 H ATOM 28 N ILE A 9 -0.698 -3.765 -16.868 1.00 0.68 N ATOM 29 CA ILE A 9 -1.065 -2.355 -17.182 1.00 0.65 C ATOM 30 C ILE A 9 -1.337 -2.222 -18.682 1.00 0.43 C ATOM 31 O ILE A 9 -2.109 -1.388 -19.112 1.00 0.53 O ATOM 32 CB ILE A 9 0.085 -1.427 -16.787 1.00 0.90 C ATOM 33 CG1 ILE A 9 0.335 -1.543 -15.280 1.00 1.16 C ATOM 34 CG2 ILE A 9 -0.285 0.016 -17.133 1.00 1.12 C ATOM 35 CD1 ILE A 9 1.602 -0.769 -14.907 1.00 1.43 C ATOM 36 H ILE A 9 0.188 -3.969 -16.504 1.00 0.83 H ATOM 37 HA ILE A 9 -1.953 -2.083 -16.630 1.00 0.81 H ATOM 38 HB ILE A 9 0.977 -1.710 -17.326 1.00 0.90 H ATOM 39 HG12 ILE A 9 -0.508 -1.133 -14.743 1.00 1.30 H ATOM 40 HG13 ILE A 9 0.459 -2.582 -15.015 1.00 1.12 H ATOM 41 HG21 ILE A 9 0.316 0.694 -16.545 1.00 1.50 H ATOM 42 HG22 ILE A 9 -1.329 0.182 -16.917 1.00 1.56 H ATOM 43 HG23 ILE A 9 -0.101 0.193 -18.183 1.00 1.59 H ATOM 44 HD11 ILE A 9 1.565 -0.501 -13.862 1.00 1.84 H ATOM 45 HD12 ILE A 9 1.667 0.127 -15.506 1.00 1.84 H ATOM 46 HD13 ILE A 9 2.468 -1.388 -15.089 1.00 1.76 H HETATM 47 N TYS A 10 -0.706 -3.037 -19.482 1.00 0.31 N HETATM 48 CA TYS A 10 -0.923 -2.958 -20.955 1.00 0.43 C HETATM 49 CB TYS A 10 0.002 -3.959 -21.659 1.00 0.65 C HETATM 50 CG TYS A 10 1.333 -3.308 -21.961 1.00 0.88 C HETATM 51 CD1 TYS A 10 1.882 -2.383 -21.065 1.00 1.66 C HETATM 52 CD2 TYS A 10 2.018 -3.635 -23.137 1.00 1.47 C HETATM 53 CE1 TYS A 10 3.117 -1.785 -21.346 1.00 1.89 C HETATM 54 CE2 TYS A 10 3.252 -3.037 -23.419 1.00 1.62 C HETATM 55 CZ TYS A 10 3.802 -2.112 -22.523 1.00 1.43 C HETATM 56 OH TYS A 10 5.020 -1.524 -22.799 1.00 1.72 O HETATM 57 S TYS A 10 4.774 -0.452 -24.273 1.00 2.22 S HETATM 58 O1 TYS A 10 4.072 -1.228 -25.303 1.00 2.94 O HETATM 59 O2 TYS A 10 6.080 -0.006 -24.790 1.00 2.57 O HETATM 60 O3 TYS A 10 3.971 0.726 -23.904 1.00 2.79 O HETATM 61 C TYS A 10 -2.382 -3.304 -21.271 1.00 0.35 C HETATM 62 O TYS A 10 -2.950 -2.824 -22.232 1.00 0.46 O HETATM 63 HN2 TYS A 10 -0.086 -3.701 -19.114 1.00 0.37 H HETATM 64 HA TYS A 10 -0.706 -1.958 -21.300 1.00 0.60 H HETATM 65 HB2 TYS A 10 0.159 -4.813 -21.018 1.00 0.64 H HETATM 66 HB3 TYS A 10 -0.453 -4.284 -22.583 1.00 0.80 H HETATM 67 HD1 TYS A 10 1.354 -2.130 -20.158 1.00 2.40 H HETATM 68 HD2 TYS A 10 1.594 -4.349 -23.828 1.00 2.23 H HETATM 69 HE1 TYS A 10 3.541 -1.072 -20.655 1.00 2.73 H HETATM 70 HE2 TYS A 10 3.779 -3.290 -24.326 1.00 2.35 H ATOM 71 N ASP A 11 -2.990 -4.135 -20.470 1.00 0.31 N ATOM 72 CA ASP A 11 -4.410 -4.513 -20.724 1.00 0.35 C ATOM 73 C ASP A 11 -5.267 -3.250 -20.823 1.00 0.32 C ATOM 74 O ASP A 11 -6.208 -3.186 -21.589 1.00 0.31 O ATOM 75 CB ASP A 11 -4.919 -5.384 -19.573 1.00 0.41 C ATOM 76 CG ASP A 11 -6.292 -5.955 -19.933 1.00 0.59 C ATOM 77 OD1 ASP A 11 -6.721 -5.749 -21.056 1.00 1.29 O ATOM 78 OD2 ASP A 11 -6.890 -6.589 -19.079 1.00 1.20 O ATOM 79 H ASP A 11 -2.513 -4.512 -19.701 1.00 0.37 H ATOM 80 HA ASP A 11 -4.475 -5.065 -21.649 1.00 0.44 H ATOM 81 HB2 ASP A 11 -4.224 -6.194 -19.401 1.00 0.44 H ATOM 82 HB3 ASP A 11 -5.003 -4.786 -18.679 1.00 0.41 H ATOM 83 N ILE A 12 -4.955 -2.245 -20.051 1.00 0.36 N ATOM 84 CA ILE A 12 -5.758 -0.991 -20.101 1.00 0.37 C ATOM 85 C ILE A 12 -5.813 -0.470 -21.539 1.00 0.30 C ATOM 86 O ILE A 12 -6.844 -0.032 -22.010 1.00 0.29 O ATOM 87 CB ILE A 12 -5.112 0.066 -19.203 1.00 0.49 C ATOM 88 CG1 ILE A 12 -5.094 -0.436 -17.757 1.00 0.62 C ATOM 89 CG2 ILE A 12 -5.917 1.364 -19.283 1.00 0.50 C ATOM 90 CD1 ILE A 12 -4.303 0.541 -16.886 1.00 0.75 C ATOM 91 H ILE A 12 -4.195 -2.316 -19.437 1.00 0.43 H ATOM 92 HA ILE A 12 -6.761 -1.192 -19.753 1.00 0.36 H ATOM 93 HB ILE A 12 -4.100 0.250 -19.536 1.00 0.54 H ATOM 94 HG12 ILE A 12 -6.107 -0.509 -17.390 1.00 0.63 H ATOM 95 HG13 ILE A 12 -4.626 -1.409 -17.719 1.00 0.64 H ATOM 96 HG21 ILE A 12 -5.729 1.847 -20.231 1.00 1.09 H ATOM 97 HG22 ILE A 12 -5.621 2.022 -18.480 1.00 1.19 H ATOM 98 HG23 ILE A 12 -6.970 1.140 -19.196 1.00 1.14 H ATOM 99 HD11 ILE A 12 -3.444 0.899 -17.434 1.00 1.15 H ATOM 100 HD12 ILE A 12 -3.974 0.038 -15.988 1.00 1.36 H ATOM 101 HD13 ILE A 12 -4.933 1.377 -16.619 1.00 1.30 H ATOM 102 N ASN A 13 -4.714 -0.510 -22.242 1.00 0.40 N ATOM 103 CA ASN A 13 -4.715 -0.012 -23.647 1.00 0.42 C ATOM 104 C ASN A 13 -5.776 -0.764 -24.453 1.00 0.31 C ATOM 105 O ASN A 13 -6.492 -0.186 -25.246 1.00 0.36 O ATOM 106 CB ASN A 13 -3.338 -0.247 -24.272 1.00 0.65 C ATOM 107 CG ASN A 13 -3.240 0.520 -25.593 1.00 0.78 C ATOM 108 OD1 ASN A 13 -4.117 1.291 -25.927 1.00 1.26 O ATOM 109 ND2 ASN A 13 -2.202 0.339 -26.362 1.00 1.23 N ATOM 110 H ASN A 13 -3.890 -0.864 -21.846 1.00 0.51 H ATOM 111 HA ASN A 13 -4.939 1.044 -23.654 1.00 0.47 H ATOM 112 HB2 ASN A 13 -2.571 0.101 -23.595 1.00 0.80 H ATOM 113 HB3 ASN A 13 -3.203 -1.301 -24.460 1.00 0.67 H ATOM 114 HD21 ASN A 13 -1.495 -0.283 -26.093 1.00 1.79 H ATOM 115 HD22 ASN A 13 -2.130 0.826 -27.210 1.00 1.32 H HETATM 116 N TYS A 14 -5.886 -2.049 -24.254 1.00 0.40 N HETATM 117 CA TYS A 14 -6.904 -2.835 -25.006 1.00 0.54 C HETATM 118 CB TYS A 14 -6.782 -4.315 -24.641 1.00 0.78 C HETATM 119 CG TYS A 14 -7.747 -5.120 -25.479 1.00 0.95 C HETATM 120 CD1 TYS A 14 -9.018 -5.428 -24.982 1.00 1.62 C HETATM 121 CD2 TYS A 14 -7.369 -5.556 -26.755 1.00 1.65 C HETATM 122 CE1 TYS A 14 -9.913 -6.173 -25.760 1.00 1.89 C HETATM 123 CE2 TYS A 14 -8.263 -6.302 -27.533 1.00 1.97 C HETATM 124 CZ TYS A 14 -9.535 -6.610 -27.035 1.00 1.72 C HETATM 125 OH TYS A 14 -10.416 -7.344 -27.802 1.00 2.18 O HETATM 126 S TYS A 14 -10.678 -8.941 -26.930 1.00 2.85 S HETATM 127 O1 TYS A 14 -9.521 -9.194 -26.062 1.00 3.45 O HETATM 128 O2 TYS A 14 -10.811 -10.031 -27.912 1.00 3.24 O HETATM 129 O3 TYS A 14 -11.904 -8.869 -26.114 1.00 3.44 O HETATM 130 C TYS A 14 -8.303 -2.333 -24.643 1.00 0.53 C HETATM 131 O TYS A 14 -9.170 -2.214 -25.486 1.00 0.65 O HETATM 132 HN2 TYS A 14 -5.301 -2.497 -23.608 1.00 0.49 H HETATM 133 HA TYS A 14 -6.742 -2.711 -26.067 1.00 0.63 H HETATM 134 HB2 TYS A 14 -5.773 -4.651 -24.829 1.00 0.95 H HETATM 135 HB3 TYS A 14 -7.017 -4.449 -23.595 1.00 0.99 H HETATM 136 HD1 TYS A 14 -9.310 -5.091 -23.998 1.00 2.34 H HETATM 137 HD2 TYS A 14 -6.388 -5.319 -27.138 1.00 2.35 H HETATM 138 HE1 TYS A 14 -10.894 -6.411 -25.376 1.00 2.65 H HETATM 139 HE2 TYS A 14 -7.972 -6.639 -28.517 1.00 2.77 H ATOM 140 N TYR A 15 -8.530 -2.041 -23.391 1.00 0.58 N ATOM 141 CA TYR A 15 -9.872 -1.551 -22.969 1.00 0.81 C ATOM 142 C TYR A 15 -10.291 -0.380 -23.860 1.00 0.93 C ATOM 143 O TYR A 15 -9.471 0.497 -24.077 1.00 1.62 O ATOM 144 CB TYR A 15 -9.807 -1.087 -21.512 1.00 0.99 C ATOM 145 CG TYR A 15 -11.197 -0.753 -21.026 1.00 0.91 C ATOM 146 CD1 TYR A 15 -12.019 -1.761 -20.509 1.00 1.51 C ATOM 147 CD2 TYR A 15 -11.664 0.566 -21.092 1.00 1.21 C ATOM 148 CE1 TYR A 15 -13.307 -1.451 -20.057 1.00 2.00 C ATOM 149 CE2 TYR A 15 -12.952 0.875 -20.640 1.00 1.72 C ATOM 150 CZ TYR A 15 -13.774 -0.133 -20.123 1.00 2.01 C ATOM 151 OH TYR A 15 -15.043 0.172 -19.678 1.00 2.70 O ATOM 152 OXT TYR A 15 -11.426 -0.379 -24.308 1.00 1.31 O ATOM 153 H TYR A 15 -7.816 -2.147 -22.728 1.00 0.55 H ATOM 154 HA TYR A 15 -10.593 -2.350 -23.061 1.00 1.00 H ATOM 155 HB2 TYR A 15 -9.393 -1.876 -20.901 1.00 1.45 H ATOM 156 HB3 TYR A 15 -9.182 -0.210 -21.441 1.00 1.30 H ATOM 157 HD1 TYR A 15 -11.658 -2.778 -20.458 1.00 1.90 H ATOM 158 HD2 TYR A 15 -11.030 1.344 -21.491 1.00 1.52 H ATOM 159 HE1 TYR A 15 -13.941 -2.229 -19.658 1.00 2.60 H ATOM 160 HE2 TYR A 15 -13.312 1.892 -20.691 1.00 2.19 H ATOM 161 HH TYR A 15 -15.606 0.293 -20.446 1.00 2.99 H TER 162 TYR A 15 CONECT 30 47 CONECT 47 30 48 63 CONECT 48 47 49 61 64 CONECT 49 48 50 65 66 CONECT 50 49 51 52 CONECT 51 50 53 67 CONECT 52 50 54 68 CONECT 53 51 55 69 CONECT 54 52 55 70 CONECT 55 53 54 56 CONECT 56 55 57 CONECT 57 56 58 59 60 CONECT 58 57 CONECT 59 57 CONECT 60 57 CONECT 61 48 62 71 CONECT 62 61 CONECT 63 47 CONECT 64 48 CONECT 65 49 CONECT 66 49 CONECT 67 51 CONECT 68 52 CONECT 69 53 CONECT 70 54 CONECT 71 61 CONECT 104 116 CONECT 116 104 117 132 CONECT 117 116 118 130 133 CONECT 118 117 119 134 135 CONECT 119 118 120 121 CONECT 120 119 122 136 CONECT 121 119 123 137 CONECT 122 120 124 138 CONECT 123 121 124 139 CONECT 124 122 123 125 CONECT 125 124 126 CONECT 126 125 127 128 129 CONECT 127 126 CONECT 128 126 CONECT 129 126 CONECT 130 117 131 140 CONECT 131 130 CONECT 132 116 CONECT 133 117 CONECT 134 118 CONECT 135 118 CONECT 136 120 CONECT 137 121 CONECT 138 122 CONECT 139 123 CONECT 140 130 MASTER 49 0 2 1 0 0 0 6 161 1 52 1 END