HEADER SIGNALING PROTEIN 29-MAY-02 1LVR TITLE IC3 OF CB1 (L431A,A432L) BOUND TO G(ALPHA)I COMPND MOL_ID: 1; COMPND 2 MOLECULE: CANNABINOID RECEPTOR 1; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: IC3 OF CB1(RESIDUES 338-346); COMPND 5 SYNONYM: CB1, CB-R, CANN6; COMPND 6 ENGINEERED: YES; COMPND 7 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE PROTEIN WAS SYNTHESIZED USING SOLID SOURCE 4 PHASE SYNTHESIS. THE SEQUENCE OF THE PROTEIN IS NATURALLY SOURCE 5 FOUND IN HOMO SAPIENS. KEYWDS INTRACELLULAR LOOP 3 (IC3), CANNABINOID 1 RECEPTOR (CB1), KEYWDS 2 ALPHA DOMAIN OF G PROTEIN I, TRANSFERRED NOES, SIGNALING KEYWDS 3 PROTEIN EXPDTA SOLUTION NMR AUTHOR A.L.ULFERS,J.L.MCMURRY,A.MILLER,L.WANG,D.A.KENDALL, AUTHOR 2 D.F.MIERKE REVDAT 2 24-FEB-09 1LVR 1 VERSN REVDAT 1 11-DEC-02 1LVR 0 JRNL AUTH A.L.ULFERS,J.L.MCMURRY,A.MILLER,L.WANG,D.A.KENDALL, JRNL AUTH 2 D.F.MIERKE JRNL TITL CANNABINOID RECEPTOR-G PROTEIN INTERACTIONS: JRNL TITL 2 G(ALPHAI1)-BOUND STRUCTURES OF IC3 AND A MUTANT JRNL TITL 3 WITH ALTERED G PROTEIN SPECIFICITY. JRNL REF PROTEIN SCI. V. 11 2526 2002 JRNL REFN ISSN 0961-8368 JRNL PMID 12237474 JRNL DOI 10.1110/PS.0218402 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DGII HOME WRITTEN REMARK 3 AUTHORS : HAVEL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1LVR COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 30-MAY-02. REMARK 100 THE RCSB ID CODE IS RCSB016322. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 308 REMARK 210 PH : 6.0 REMARK 210 IONIC STRENGTH : 10 MM ACETATE BUFFER REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : ALKT 4.0 MM G(ALPHA)I 200 UM REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, 2D TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : FELIX MSI 95, IRMA 2 REMARK 210 METHOD USED : METRIC MATRIX DISTANCE REMARK 210 GEOMETRY TO GENERATE INITIAL REMARK 210 ENSEMBLE OF STRUCTURES; 20 REMARK 210 LOWEST PENALTY STRUCTURES USED REMARK 210 FOR ENSEMBLE-BASED IRMA REMARK 210 REFINEMENT REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 20 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : BACK CALCULATED DATA AGREE REMARK 210 WITH EXPERIMENTAL NOESY REMARK 210 SPECTRUM REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: TRANSFERRED NOES, BUILD UP RATES FROM 6 MIXING TIMES 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 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 ARG A 3 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES 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 ARG A 3 -74.39 -138.05 REMARK 500 ALA A 4 -91.32 -131.33 REMARK 500 THR A 7 -55.92 -121.46 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1LVQ RELATED DB: PDB REMARK 900 WILD-TYPE IC3 PEPTIDE DBREF 1LVR A 1 9 UNP P21554 CNR1_HUMAN 338 346 SEQADV 1LVR ALA A 4 UNP P21554 LEU 341 ENGINEERED SEQADV 1LVR LEU A 5 UNP P21554 ALA 342 ENGINEERED SEQRES 1 A 9 ASP ILE ARG ALA LEU LYS THR LEU VAL 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 ASP A 1 -0.902 6.812 0.400 1.00 0.00 N ATOM 2 CA ASP A 1 -0.558 5.839 1.467 1.00 0.00 C ATOM 3 C ASP A 1 -1.570 4.659 1.477 1.00 0.00 C ATOM 4 O ASP A 1 -1.184 3.538 1.134 1.00 0.00 O ATOM 5 CB ASP A 1 -0.385 6.522 2.853 1.00 0.00 C ATOM 6 CG ASP A 1 0.842 7.437 2.983 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.945 6.930 3.285 1.00 0.00 O ATOM 8 OD2 ASP A 1 0.707 8.664 2.783 1.00 0.00 O ATOM 9 H1 ASP A 1 -0.961 6.363 -0.521 1.00 0.00 H ATOM 10 H2 ASP A 1 -0.204 7.561 0.330 1.00 0.00 H ATOM 11 H3 ASP A 1 -1.808 7.261 0.577 1.00 0.00 H ATOM 12 HA ASP A 1 0.424 5.406 1.194 1.00 0.00 H ATOM 13 HB2 ASP A 1 -1.296 7.091 3.121 1.00 0.00 H ATOM 14 HB3 ASP A 1 -0.303 5.744 3.636 1.00 0.00 H ATOM 15 N ILE A 2 -2.845 4.899 1.860 1.00 0.00 N ATOM 16 CA ILE A 2 -3.901 3.846 1.919 1.00 0.00 C ATOM 17 C ILE A 2 -4.532 3.661 0.502 1.00 0.00 C ATOM 18 O ILE A 2 -5.109 4.597 -0.061 1.00 0.00 O ATOM 19 CB ILE A 2 -4.909 4.147 3.089 1.00 0.00 C ATOM 20 CG1 ILE A 2 -5.756 2.925 3.556 1.00 0.00 C ATOM 21 CG2 ILE A 2 -5.773 5.427 2.941 1.00 0.00 C ATOM 22 CD1 ILE A 2 -6.916 2.446 2.664 1.00 0.00 C ATOM 23 H ILE A 2 -3.040 5.872 2.121 1.00 0.00 H ATOM 24 HA ILE A 2 -3.399 2.902 2.216 1.00 0.00 H ATOM 25 HB ILE A 2 -4.270 4.353 3.972 1.00 0.00 H ATOM 26 HG12 ILE A 2 -5.083 2.067 3.742 1.00 0.00 H ATOM 27 HG13 ILE A 2 -6.180 3.156 4.552 1.00 0.00 H ATOM 28 HG21 ILE A 2 -6.360 5.630 3.856 1.00 0.00 H ATOM 29 HG22 ILE A 2 -6.492 5.353 2.104 1.00 0.00 H ATOM 30 HG23 ILE A 2 -5.152 6.322 2.758 1.00 0.00 H ATOM 31 HD11 ILE A 2 -7.649 3.250 2.470 1.00 0.00 H ATOM 32 HD12 ILE A 2 -7.466 1.619 3.148 1.00 0.00 H ATOM 33 HD13 ILE A 2 -6.567 2.068 1.688 1.00 0.00 H ATOM 34 N ARG A 3 -4.394 2.445 -0.055 1.00 0.00 N ATOM 35 CA ARG A 3 -4.943 2.089 -1.392 1.00 0.00 C ATOM 36 C ARG A 3 -5.562 0.665 -1.292 1.00 0.00 C ATOM 37 O ARG A 3 -6.792 0.556 -1.275 1.00 0.00 O ATOM 38 CB ARG A 3 -3.868 2.325 -2.494 1.00 0.00 C ATOM 39 CG ARG A 3 -4.349 2.317 -3.965 1.00 0.00 C ATOM 40 CD ARG A 3 -4.659 0.925 -4.550 1.00 0.00 C ATOM 41 NE ARG A 3 -4.904 0.992 -6.010 1.00 0.00 N ATOM 42 CZ ARG A 3 -5.132 -0.082 -6.792 1.00 0.00 C ATOM 43 NH1 ARG A 3 -5.185 -1.334 -6.340 1.00 0.00 N ATOM 44 NH2 ARG A 3 -5.312 0.119 -8.084 1.00 0.00 N ATOM 45 H ARG A 3 -3.887 1.763 0.520 1.00 0.00 H ATOM 46 HA ARG A 3 -5.785 2.772 -1.626 1.00 0.00 H ATOM 47 HB2 ARG A 3 -3.416 3.323 -2.328 1.00 0.00 H ATOM 48 HB3 ARG A 3 -3.024 1.620 -2.372 1.00 0.00 H ATOM 49 HG2 ARG A 3 -5.227 2.982 -4.075 1.00 0.00 H ATOM 50 HG3 ARG A 3 -3.554 2.789 -4.573 1.00 0.00 H ATOM 51 HD2 ARG A 3 -3.818 0.236 -4.343 1.00 0.00 H ATOM 52 HD3 ARG A 3 -5.548 0.494 -4.054 1.00 0.00 H ATOM 53 HE ARG A 3 -4.894 1.887 -6.512 1.00 0.00 H ATOM 54 HH11 ARG A 3 -5.043 -1.465 -5.333 1.00 0.00 H ATOM 55 HH12 ARG A 3 -5.364 -2.067 -7.036 1.00 0.00 H ATOM 56 HH21 ARG A 3 -5.263 1.091 -8.409 1.00 0.00 H ATOM 57 HH22 ARG A 3 -5.480 -0.714 -8.659 1.00 0.00 H ATOM 58 N ALA A 4 -4.739 -0.406 -1.233 1.00 0.00 N ATOM 59 CA ALA A 4 -5.226 -1.806 -1.118 1.00 0.00 C ATOM 60 C ALA A 4 -4.427 -2.484 0.029 1.00 0.00 C ATOM 61 O ALA A 4 -4.867 -2.396 1.180 1.00 0.00 O ATOM 62 CB ALA A 4 -5.206 -2.496 -2.501 1.00 0.00 C ATOM 63 H ALA A 4 -3.739 -0.181 -1.258 1.00 0.00 H ATOM 64 HA ALA A 4 -6.285 -1.815 -0.792 1.00 0.00 H ATOM 65 HB1 ALA A 4 -5.561 -3.541 -2.434 1.00 0.00 H ATOM 66 HB2 ALA A 4 -5.866 -1.979 -3.223 1.00 0.00 H ATOM 67 HB3 ALA A 4 -4.193 -2.521 -2.946 1.00 0.00 H ATOM 68 N LEU A 5 -3.283 -3.145 -0.255 1.00 0.00 N ATOM 69 CA LEU A 5 -2.430 -3.776 0.790 1.00 0.00 C ATOM 70 C LEU A 5 -0.959 -3.654 0.300 1.00 0.00 C ATOM 71 O LEU A 5 -0.424 -4.541 -0.374 1.00 0.00 O ATOM 72 CB LEU A 5 -2.908 -5.226 1.119 1.00 0.00 C ATOM 73 CG LEU A 5 -2.423 -5.895 2.439 1.00 0.00 C ATOM 74 CD1 LEU A 5 -0.924 -6.252 2.454 1.00 0.00 C ATOM 75 CD2 LEU A 5 -2.816 -5.109 3.708 1.00 0.00 C ATOM 76 H LEU A 5 -3.025 -3.157 -1.248 1.00 0.00 H ATOM 77 HA LEU A 5 -2.532 -3.184 1.722 1.00 0.00 H ATOM 78 HB2 LEU A 5 -4.015 -5.226 1.165 1.00 0.00 H ATOM 79 HB3 LEU A 5 -2.684 -5.895 0.266 1.00 0.00 H ATOM 80 HG LEU A 5 -2.962 -6.859 2.500 1.00 0.00 H ATOM 81 HD11 LEU A 5 -0.661 -6.860 3.339 1.00 0.00 H ATOM 82 HD12 LEU A 5 -0.279 -5.354 2.476 1.00 0.00 H ATOM 83 HD13 LEU A 5 -0.638 -6.842 1.564 1.00 0.00 H ATOM 84 HD21 LEU A 5 -3.898 -4.881 3.729 1.00 0.00 H ATOM 85 HD22 LEU A 5 -2.276 -4.147 3.789 1.00 0.00 H ATOM 86 HD23 LEU A 5 -2.593 -5.682 4.628 1.00 0.00 H ATOM 87 N LYS A 6 -0.336 -2.510 0.640 1.00 0.00 N ATOM 88 CA LYS A 6 1.065 -2.153 0.283 1.00 0.00 C ATOM 89 C LYS A 6 2.134 -3.174 0.782 1.00 0.00 C ATOM 90 O LYS A 6 2.072 -3.612 1.937 1.00 0.00 O ATOM 91 CB LYS A 6 1.296 -0.724 0.865 1.00 0.00 C ATOM 92 CG LYS A 6 2.394 0.157 0.229 1.00 0.00 C ATOM 93 CD LYS A 6 3.872 -0.246 0.414 1.00 0.00 C ATOM 94 CE LYS A 6 4.394 -0.507 1.843 1.00 0.00 C ATOM 95 NZ LYS A 6 4.371 0.692 2.702 1.00 0.00 N ATOM 96 H LYS A 6 -0.919 -1.866 1.187 1.00 0.00 H ATOM 97 HA LYS A 6 1.100 -2.080 -0.823 1.00 0.00 H ATOM 98 HB2 LYS A 6 0.371 -0.122 0.754 1.00 0.00 H ATOM 99 HB3 LYS A 6 1.447 -0.775 1.961 1.00 0.00 H ATOM 100 HG2 LYS A 6 2.191 0.257 -0.854 1.00 0.00 H ATOM 101 HG3 LYS A 6 2.275 1.182 0.626 1.00 0.00 H ATOM 102 HD2 LYS A 6 4.089 -1.125 -0.212 1.00 0.00 H ATOM 103 HD3 LYS A 6 4.481 0.541 -0.050 1.00 0.00 H ATOM 104 HE2 LYS A 6 3.821 -1.317 2.327 1.00 0.00 H ATOM 105 HE3 LYS A 6 5.435 -0.877 1.784 1.00 0.00 H ATOM 106 HZ1 LYS A 6 4.958 1.442 2.321 1.00 0.00 H ATOM 107 HZ2 LYS A 6 4.714 0.485 3.646 1.00 0.00 H ATOM 108 HZ3 LYS A 6 3.421 1.067 2.798 1.00 0.00 H ATOM 109 N THR A 7 3.105 -3.527 -0.086 1.00 0.00 N ATOM 110 CA THR A 7 4.215 -4.460 0.266 1.00 0.00 C ATOM 111 C THR A 7 5.646 -3.845 0.101 1.00 0.00 C ATOM 112 O THR A 7 6.382 -3.858 1.092 1.00 0.00 O ATOM 113 CB THR A 7 4.014 -5.877 -0.357 1.00 0.00 C ATOM 114 OG1 THR A 7 4.970 -6.777 0.196 1.00 0.00 O ATOM 115 CG2 THR A 7 4.090 -5.990 -1.888 1.00 0.00 C ATOM 116 H THR A 7 3.042 -3.086 -1.010 1.00 0.00 H ATOM 117 HA THR A 7 4.150 -4.662 1.354 1.00 0.00 H ATOM 118 HB THR A 7 3.015 -6.243 -0.052 1.00 0.00 H ATOM 119 HG1 THR A 7 4.889 -6.699 1.149 1.00 0.00 H ATOM 120 HG21 THR A 7 3.370 -5.318 -2.390 1.00 0.00 H ATOM 121 HG22 THR A 7 3.868 -7.019 -2.225 1.00 0.00 H ATOM 122 HG23 THR A 7 5.099 -5.742 -2.261 1.00 0.00 H ATOM 123 N LEU A 8 6.058 -3.317 -1.079 1.00 0.00 N ATOM 124 CA LEU A 8 7.454 -2.815 -1.303 1.00 0.00 C ATOM 125 C LEU A 8 7.759 -1.289 -1.166 1.00 0.00 C ATOM 126 O LEU A 8 8.849 -0.972 -0.679 1.00 0.00 O ATOM 127 CB LEU A 8 8.138 -3.492 -2.536 1.00 0.00 C ATOM 128 CG LEU A 8 7.637 -3.351 -4.005 1.00 0.00 C ATOM 129 CD1 LEU A 8 6.339 -4.119 -4.313 1.00 0.00 C ATOM 130 CD2 LEU A 8 7.553 -1.909 -4.528 1.00 0.00 C ATOM 131 H LEU A 8 5.366 -3.353 -1.836 1.00 0.00 H ATOM 132 HA LEU A 8 8.068 -3.239 -0.482 1.00 0.00 H ATOM 133 HB2 LEU A 8 9.201 -3.181 -2.530 1.00 0.00 H ATOM 134 HB3 LEU A 8 8.205 -4.576 -2.321 1.00 0.00 H ATOM 135 HG LEU A 8 8.417 -3.840 -4.619 1.00 0.00 H ATOM 136 HD11 LEU A 8 6.432 -5.187 -4.043 1.00 0.00 H ATOM 137 HD12 LEU A 8 6.093 -4.088 -5.391 1.00 0.00 H ATOM 138 HD13 LEU A 8 5.468 -3.709 -3.771 1.00 0.00 H ATOM 139 HD21 LEU A 8 7.445 -1.882 -5.628 1.00 0.00 H ATOM 140 HD22 LEU A 8 8.461 -1.328 -4.280 1.00 0.00 H ATOM 141 HD23 LEU A 8 6.684 -1.372 -4.108 1.00 0.00 H ATOM 142 N VAL A 9 6.876 -0.348 -1.566 1.00 0.00 N ATOM 143 CA VAL A 9 7.160 1.123 -1.484 1.00 0.00 C ATOM 144 C VAL A 9 6.923 1.672 -0.047 1.00 0.00 C ATOM 145 O VAL A 9 7.730 1.344 0.852 1.00 0.00 O ATOM 146 CB VAL A 9 6.475 1.958 -2.630 1.00 0.00 C ATOM 147 CG1 VAL A 9 7.234 1.879 -3.973 1.00 0.00 C ATOM 148 CG2 VAL A 9 4.969 1.681 -2.862 1.00 0.00 C ATOM 149 OXT VAL A 9 6.022 2.515 0.169 1.00 0.00 O ATOM 150 H VAL A 9 6.013 -0.714 -1.982 1.00 0.00 H ATOM 151 HA VAL A 9 8.248 1.269 -1.640 1.00 0.00 H ATOM 152 HB VAL A 9 6.546 3.024 -2.341 1.00 0.00 H ATOM 153 HG11 VAL A 9 7.232 0.862 -4.399 1.00 0.00 H ATOM 154 HG12 VAL A 9 8.291 2.186 -3.861 1.00 0.00 H ATOM 155 HG13 VAL A 9 6.792 2.550 -4.733 1.00 0.00 H ATOM 156 HG21 VAL A 9 4.539 2.362 -3.621 1.00 0.00 H ATOM 157 HG22 VAL A 9 4.380 1.825 -1.940 1.00 0.00 H ATOM 158 HG23 VAL A 9 4.786 0.648 -3.212 1.00 0.00 H TER 159 VAL A 9 MASTER 95 0 0 0 0 0 0 6 158 1 0 1 END