*HEADER DE NOVO PROTEIN, NEUROPEPTIDE 13-OCT-08 SMS20050 *TITLE NMR STRUCTURE OF D-PAKKR, A CYCLIC PENTAPEPTIDE MIMIC OF BDNF *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: D-PAKKR; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES; *COMPND 5 OTHER_DETAILS: A CYCLIC PENTAPEPTIDE MIMIC OF BDNF *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 OTHER_DETAILS: SOLID-PHASE SYNTHESIS *KEYWDS CYCLIC PEPTIDE, D-PROLINE, DE NOVO PROTEIN, NEUROPEPTIDE *EXPDTA SOLUTION NMR *NUMMDL 1 *AUTHOR C.J.MORTON, R.A.HUGHES 1 DPRO N 5 ARG+ CA 2.44 5.00E+00 N 5 ARG+ C 1.36 5.00E+00 N 5 ARG+ O 2.29 5.00E+00 CD 5 ARG+ CA 2.87 5.00E+00 CD 5 ARG+ C 2.51 5.00E+00 CD 5 ARG+ O 3.65 5.00E+00 CA 5 ARG+ CA 3.81 5.00E+00 CA 5 ARG+ C 2.45 5.00E+00 CA 5 ARG+ O 2.81 5.00E+00 HA 2 ALA HN 2.50 HA 3 LYS+ HN 5.00 HA 5 ARG+ QB 5.88 HA 5 ARG+ QG 5.00 QB 2 ALA HA 5.00 HD2 5 ARG+ HA 2.50 HD2 5 ARG+ HB2 5.25 HD2 5 ARG+ HB3 5.25 HD2 5 ARG+ QG 5.00 HD3 5 ARG+ HA 2.50 HD3 5 ARG+ HB2 5.25 HD3 5 ARG+ HB3 5.25 HD3 5 ARG+ QG 5.00 QD 5 ARG+ HA 2.19 QD 5 ARG+ QB 4.28 QD 5 ARG+ QB 4.28 QD 5 ARG+ QG 4.23 2 ALA HN 2 ALA QB 3.00 HN 3 LYS+ HN 5.00 HA 3 LYS+ HN 3.50 QB 3 LYS+ HN 3.50 QB 3 LYS+ HA 5.00 3 LYS+ HN 4 LYS+ HN 5.00 HA 3 LYS+ QB 2.64 HA 3 LYS+ QG 3.58 HA 3 LYS+ QD 3.00 QB 4 LYS+ HN 4.38 QG 3 LYS+ QE 3.44 4 LYS+ HN 5 ARG+ HN 3.50 HA 5 ARG+ HN 3.50 QB 5 ARG+ HN 3.50 QG 5 ARG+ HA 5.88 5 ARG+ HN 5 ARG+ QB 3.55 HN 5 ARG+ QG 4.00 HA 5 ARG+ HB2 3.00 HA 5 ARG+ HB3 3.00 HA 5 ARG+ QB 2.62 HA 5 ARG+ QG 3.50 HA 5 ARG+ QD 4.50 HB2 5 ARG+ QD 3.50 HB3 5 ARG+ QD 3.50 QB 5 ARG+ QD 3.14 QG 5 ARG+ QD 2.50 Entry H atom name Submitted Coord H atom name 1 HA DPR 1 HA DPR 1 1.690 -0.628 -1.902 2 HB2 DPR 1 HB2 DPR 1 4.263 0.141 -1.396 3 HB3 DPR 1 HB3 DPR 1 3.677 -1.486 -1.116 4 HG2 DPR 1 HG2 DPR 1 4.253 0.640 0.854 5 HG3 DPR 1 HG3 DPR 1 4.083 -1.084 1.118 6 HD2 DPR 1 HD2 DPR 1 2.147 0.944 1.722 7 HD3 DPR 1 HD3 DPR 1 1.934 -0.789 1.877 8 H ALA 2 H ALA 2 0.853 0.680 -3.408 9 HA ALA 2 HA ALA 2 2.143 2.840 -4.320 10 HB1 ALA 2 HB1 ALA 2 -0.521 3.539 -4.685 11 HB2 ALA 2 HB2 ALA 2 0.420 2.446 -5.727 12 HB3 ALA 2 HB3 ALA 2 -0.597 1.780 -4.427 13 H LYS 3 H LYS 3 -0.771 3.174 -2.164 14 HA LYS 3 HA LYS 3 0.544 5.554 -1.050 15 HB2 LYS 3 HB2 LYS 3 -2.388 5.121 -1.689 16 HB3 LYS 3 HB3 LYS 3 -1.773 6.466 -0.749 17 HG2 LYS 3 HG2 LYS 3 -0.756 5.824 -3.552 18 HG3 LYS 3 HG3 LYS 3 -2.111 6.898 -3.265 19 HD2 LYS 3 HD2 LYS 3 0.358 7.454 -1.660 20 HD3 LYS 3 HD3 LYS 3 0.487 7.744 -3.383 21 HE2 LYS 3 HE2 LYS 3 -1.428 9.273 -3.340 22 HE3 LYS 3 HE3 LYS 3 -1.785 8.861 -1.675 23 HZ1 LYS 3 HZ1 LYS 3 -0.230 10.888 -2.447 24 HZ2 LYS 3 HZ2 LYS 3 -0.203 10.220 -0.957 25 HZ3 LYS 3 HZ3 LYS 3 0.892 9.759 -2.078 26 H LYS 4 H LYS 4 -2.548 4.576 0.211 27 HA LYS 4 HA LYS 4 -1.815 4.371 2.780 28 HB2 LYS 4 HB2 LYS 4 -4.136 4.250 1.684 29 HB3 LYS 4 HB3 LYS 4 -3.881 2.520 1.583 30 HG2 LYS 4 HG2 LYS 4 -4.909 2.644 3.668 31 HG3 LYS 4 HG3 LYS 4 -3.231 2.761 4.159 32 HD2 LYS 4 HD2 LYS 4 -3.357 5.142 4.441 33 HD3 LYS 4 HD3 LYS 4 -4.846 5.259 3.526 34 HE2 LYS 4 HE2 LYS 4 -5.733 5.366 5.668 35 HE3 LYS 4 HE3 LYS 4 -5.769 3.627 5.448 36 HZ1 LYS 4 HZ1 LYS 4 -4.668 4.615 7.516 37 HZ2 LYS 4 HZ2 LYS 4 -3.938 3.360 6.767 38 HZ3 LYS 4 HZ3 LYS 4 -3.380 4.879 6.548 39 H ARG 5 H ARG 5 -1.981 1.557 0.484 40 HA ARG 5 HA ARG 5 0.088 0.360 2.133 41 HB2 ARG 5 HB2 ARG 5 -1.670 -1.015 2.820 42 HB3 ARG 5 HB3 ARG 5 -2.587 -0.765 1.347 43 HG2 ARG 5 HG2 ARG 5 -1.458 -2.444 0.181 44 HG3 ARG 5 HG3 ARG 5 0.025 -2.236 1.091 45 HD2 ARG 5 HD2 ARG 5 -0.560 -3.915 2.503 46 HD3 ARG 5 HD3 ARG 5 -2.039 -3.080 2.935 47 HE ARG 5 HE ARG 5 -2.557 -4.186 0.413 48 HH11 ARG 5 HH22 ARG 5 -1.610 -5.424 3.568 49 HH12 ARG 5 HH21 ARG 5 -2.377 -6.959 3.338 50 HH21 ARG 5 HH12 ARG 5 -3.569 -6.212 0.109 51 HH22 ARG 5 HH11 ARG 5 -3.499 -7.411 1.357