==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR 29-MAR-12 4EF8 . COMPND 2 MOLECULE: DIHYDROOROTATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LEISHMANIA MAJOR; . AUTHOR M.P.PINHEIRO,F.S.EMERY,M.C.NONATO . 627 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22582.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 440 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 78 12.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 7.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 29 4.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 62 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 186 29.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 2 0 0 2 4 0 2 0 4 0 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 4 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 2 2 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 2 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 0 A S 0 0 139 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 130.3 -47.6 -16.3 -11.7 2 1 A M - 0 0 78 300,-0.0 2,-0.3 2,-0.0 300,-0.2 -0.788 360.0-167.7-121.2 159.3 -48.5 -12.7 -11.5 3 2 A S - 0 0 48 298,-2.4 300,-0.4 -2,-0.3 12,-0.1 -0.988 20.8-166.4-148.6 135.0 -50.7 -10.2 -13.5 4 3 A L + 0 0 11 10,-0.4 298,-0.1 -2,-0.3 -1,-0.1 0.296 47.9 142.1 -95.7 7.6 -51.1 -6.5 -13.6 5 4 A Q - 0 0 95 10,-0.1 2,-0.4 11,-0.1 298,-0.4 -0.154 32.1-166.1 -53.8 138.8 -54.3 -6.8 -15.7 6 5 A V E -A 13 0A 5 7,-2.3 7,-3.2 9,-0.2 2,-0.5 -0.995 4.6-163.4-125.7 134.4 -57.2 -4.4 -14.9 7 6 A N E +A 12 0A 96 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.960 32.7 126.8-120.4 114.0 -60.7 -5.0 -16.2 8 7 A L E > +A 11 0A 13 3,-1.6 3,-1.8 -2,-0.5 -2,-0.1 -0.986 55.0 24.7-160.0 160.0 -63.1 -2.0 -16.1 9 8 A L T 3 S- 0 0 28 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.845 127.4 -60.4 48.9 42.0 -65.4 0.1 -18.3 10 9 A N T 3 S+ 0 0 175 1,-0.2 2,-0.3 -3,-0.0 -1,-0.3 0.766 117.9 105.5 59.9 27.6 -65.9 -2.8 -20.7 11 10 A N E < -A 8 0A 54 -3,-1.8 -3,-1.6 84,-0.0 2,-0.4 -0.926 64.2-135.4-133.1 157.5 -62.2 -2.8 -21.4 12 11 A T E -A 7 0A 84 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.969 19.7-165.0-112.0 131.1 -59.1 -4.9 -20.6 13 12 A F E -A 6 0A 0 -7,-3.2 -7,-2.3 -2,-0.4 27,-0.1 -0.950 20.2-142.8-116.7 136.9 -55.9 -3.1 -19.6 14 13 A A S S- 0 0 77 -2,-0.4 -10,-0.4 26,-0.4 -1,-0.1 0.805 86.4 -8.7 -67.8 -30.1 -52.5 -4.8 -19.5 15 14 A N S S- 0 0 10 2,-0.2 -9,-0.2 -10,-0.1 -1,-0.1 -0.934 73.6-106.5-158.8 168.5 -51.5 -2.8 -16.5 16 15 A P S S+ 0 0 0 0, 0.0 254,-3.0 0, 0.0 2,-0.2 0.539 79.2 112.3 -84.2 -4.2 -52.9 0.1 -14.4 17 16 A F E +b 270 0B 0 252,-0.2 24,-1.8 21,-0.1 23,-1.6 -0.436 30.1 143.2 -79.9 140.2 -50.4 2.7 -15.7 18 17 A M E -b 271 0B 0 252,-1.7 254,-1.8 22,-0.2 24,-0.2 -0.947 49.6 -87.3-152.6 170.2 -51.1 5.7 -17.9 19 18 A N E -b 272 0B 0 22,-0.3 2,-0.3 -2,-0.3 254,-0.2 -0.480 42.0-110.7 -73.2 156.4 -50.0 9.3 -18.2 20 19 A A > - 0 0 7 252,-2.2 3,-2.0 -2,-0.1 23,-0.1 -0.650 47.2 -92.6 -75.8 145.0 -51.6 12.1 -16.2 21 20 A A T 3 S+ 0 0 16 -2,-0.3 24,-0.1 1,-0.3 -1,-0.1 -0.286 114.7 30.0 -57.5 143.0 -53.6 14.4 -18.5 22 21 A G T 3 S+ 0 0 27 21,-0.2 2,-0.6 1,-0.2 -1,-0.3 0.105 97.2 103.0 92.4 -25.0 -51.4 17.3 -19.6 23 22 A V S < S- 0 0 23 -3,-2.0 -1,-0.2 1,-0.2 249,-0.1 -0.865 100.7 -28.2-103.3 123.1 -48.2 15.3 -19.5 24 23 A M S S+ 0 0 39 -2,-0.6 -1,-0.2 1,-0.1 10,-0.2 0.832 112.8 95.9 45.5 51.3 -46.6 14.1 -22.7 25 24 A C + 0 0 0 -3,-0.2 20,-2.4 8,-0.1 -3,-0.1 0.044 48.3 92.9-153.6 29.0 -49.9 13.9 -24.6 26 25 A T S S+ 0 0 32 18,-0.2 50,-0.3 -4,-0.1 2,-0.2 0.842 79.2 49.7 -97.6 -40.9 -50.4 17.1 -26.5 27 26 A T S > S- 0 0 48 1,-0.1 4,-2.4 48,-0.1 5,-0.2 -0.531 85.3-111.2 -99.7 165.3 -48.9 16.3 -30.0 28 27 A T H > S+ 0 0 40 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.935 120.6 53.5 -55.6 -46.5 -49.4 13.5 -32.5 29 28 A E H > S+ 0 0 139 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.899 109.7 47.3 -57.7 -42.9 -45.9 12.4 -31.7 30 29 A E H > S+ 0 0 63 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.897 112.1 49.0 -65.9 -43.0 -46.6 12.3 -28.0 31 30 A L H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.916 112.9 47.8 -65.4 -40.8 -49.8 10.4 -28.4 32 31 A V H X S+ 0 0 68 -4,-2.9 4,-2.6 2,-0.2 -2,-0.2 0.928 111.0 51.4 -63.1 -43.7 -48.1 7.8 -30.6 33 32 A A H X S+ 0 0 41 -4,-2.5 4,-0.6 -5,-0.2 -2,-0.2 0.905 110.2 49.2 -61.2 -42.3 -45.2 7.5 -28.2 34 33 A M H >< S+ 0 0 0 -4,-2.5 3,-0.6 1,-0.2 5,-0.3 0.904 111.4 49.3 -61.9 -39.9 -47.7 6.9 -25.3 35 34 A T H 3< S+ 0 0 6 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.907 112.3 47.7 -66.7 -38.7 -49.5 4.3 -27.4 36 35 A E H 3< S+ 0 0 112 -4,-2.6 -1,-0.2 -5,-0.1 -2,-0.2 0.501 99.1 93.8 -80.8 -5.3 -46.2 2.5 -28.3 37 36 A S S << S- 0 0 21 -3,-0.6 245,-0.1 -4,-0.6 -3,-0.1 -0.228 92.7-104.1 -79.1 174.9 -45.1 2.6 -24.6 38 37 A A S S+ 0 0 44 243,-0.5 -21,-0.1 -2,-0.0 -1,-0.1 0.435 79.3 125.3 -78.7 1.3 -45.5 -0.1 -22.0 39 38 A S - 0 0 5 -5,-0.3 -21,-0.2 242,-0.2 -25,-0.1 -0.215 65.4-133.5 -64.1 151.9 -48.4 1.8 -20.4 40 39 A G S S- 0 0 2 -23,-1.6 -26,-0.4 -27,-0.1 2,-0.2 0.782 82.6 -17.1 -72.2 -30.0 -51.8 0.2 -19.9 41 40 A S - 0 0 0 -24,-1.8 -22,-0.3 53,-0.1 2,-0.3 -0.858 61.0-140.7-154.7-170.5 -53.6 3.2 -21.3 42 41 A L E -c 96 0B 0 53,-0.6 55,-2.4 -2,-0.2 2,-0.4 -0.972 4.7-146.8-157.2 159.6 -53.2 6.9 -22.1 43 42 A V E -c 97 0B 0 -2,-0.3 55,-0.2 53,-0.2 -21,-0.2 -0.996 22.8-123.5-132.1 138.0 -55.2 10.2 -21.9 44 43 A S E -c 98 0B 1 53,-1.9 55,-1.0 -2,-0.4 -18,-0.2 -0.494 45.4 -78.2 -79.7 152.4 -55.0 13.1 -24.4 45 44 A K E - 0 0 16 -20,-2.4 -1,-0.1 -2,-0.1 36,-0.1 -0.170 59.1 -91.9 -48.5 132.7 -54.2 16.6 -23.2 46 45 A S E - 0 0 4 54,-0.1 2,-0.3 -3,-0.1 54,-0.3 -0.230 57.4-149.2 -49.2 126.7 -57.1 18.4 -21.6 47 46 A C E -c 100 0B 0 52,-1.5 54,-2.9 -3,-0.1 -1,-0.1 -0.717 21.5-158.2-114.7 154.1 -58.8 20.3 -24.5 48 47 A T - 0 0 6 2,-0.3 30,-2.1 -2,-0.3 54,-0.1 -0.721 45.4 -96.6-113.8 166.4 -60.7 23.4 -25.2 49 48 A P S S+ 0 0 52 0, 0.0 30,-0.7 0, 0.0 2,-0.3 0.887 108.6 26.1 -57.2 -40.3 -63.0 23.9 -28.2 50 49 A A S S- 0 0 67 27,-0.2 27,-0.4 28,-0.1 -2,-0.3 -0.792 104.5 -76.8-115.6 163.8 -60.2 25.7 -30.1 51 50 A L - 0 0 131 25,-0.4 2,-0.4 -2,-0.3 25,-0.2 -0.183 46.8-156.9 -54.9 149.1 -56.4 25.6 -29.9 52 51 A R B -I 75 0C 91 23,-2.5 23,-1.6 1,-0.1 25,-0.1 -0.999 19.0-152.6-138.3 131.8 -54.9 27.5 -27.0 53 52 A E - 0 0 171 -2,-0.4 -1,-0.1 21,-0.2 2,-0.1 0.805 38.1-149.3 -70.2 -34.2 -51.4 29.0 -26.6 54 53 A G - 0 0 19 18,-0.2 18,-0.3 19,-0.2 -1,-0.2 -0.342 35.6 -32.5 83.7-173.8 -51.4 28.7 -22.8 55 54 A N S S- 0 0 44 16,-2.7 4,-0.1 15,-0.2 15,-0.0 -0.232 71.8 -85.4 -82.3 164.2 -49.5 31.0 -20.4 56 55 A P - 0 0 71 0, 0.0 158,-0.3 0, 0.0 -1,-0.1 -0.340 65.0 -70.7 -66.2 153.3 -46.2 32.8 -20.9 57 56 A T S S+ 0 0 95 157,-0.1 2,-0.1 156,-0.1 156,-0.1 -0.574 107.3 53.6 -95.2 156.1 -43.0 30.9 -20.1 58 57 A P + 0 0 60 0, 0.0 156,-3.2 0, 0.0 3,-0.1 0.490 68.6 144.5 -69.7 139.9 -41.3 29.8 -17.9 59 58 A R + 0 0 55 1,-0.2 11,-2.7 154,-0.2 2,-0.3 0.325 58.2 48.9-129.5 2.2 -44.5 28.0 -16.9 60 59 A Y E +J 69 0D 66 9,-0.2 2,-0.4 152,-0.2 -1,-0.2 -0.991 56.7 179.6-142.3 136.1 -43.1 24.7 -15.6 61 60 A Q E -J 68 0D 82 7,-2.4 7,-1.9 -2,-0.3 2,-0.2 -0.963 20.7-140.4-137.4 122.7 -40.2 24.0 -13.2 62 61 A A E -J 67 0D 32 -2,-0.4 5,-0.3 5,-0.2 -2,-0.0 -0.548 26.8-168.1 -74.7 145.3 -38.9 20.6 -12.0 63 62 A L E > -J 66 0D 29 3,-2.7 3,-1.4 -2,-0.2 -2,-0.0 -0.908 37.0-106.7-133.7 157.9 -37.9 20.6 -8.3 64 63 A P T 3 S+ 0 0 126 0, 0.0 161,-0.1 0, 0.0 -1,-0.1 0.878 123.9 34.6 -53.0 -37.2 -36.1 18.2 -6.0 65 64 A L T 3 S- 0 0 31 159,-0.1 161,-1.7 160,-0.1 160,-0.4 0.274 134.3 -65.1-103.8 10.5 -39.4 17.2 -4.4 66 65 A G E < -J 63 0D 1 -3,-1.4 -3,-2.7 158,-0.2 2,-0.3 -0.897 67.7 -61.3 155.4-121.1 -41.6 17.4 -7.5 67 66 A S E -JK 62 223D 4 156,-1.8 156,-2.1 -2,-0.3 2,-0.4 -0.983 22.3-148.2-159.5 160.9 -42.7 20.2 -9.9 68 67 A I E +JK 61 222D 0 -7,-1.9 -7,-2.4 -2,-0.3 2,-0.3 -0.993 26.7 169.6-132.3 140.8 -44.6 23.5 -10.1 69 68 A N E -JK 60 221D 40 152,-1.6 152,-2.3 -2,-0.4 -9,-0.2 -0.999 34.5-177.7-148.1 153.4 -46.6 24.6 -13.1 70 69 A S + 0 0 14 -11,-2.7 -15,-0.2 -2,-0.3 -10,-0.1 -0.515 26.5 160.6-137.6 69.1 -49.0 27.2 -14.5 71 70 A M - 0 0 53 -17,-0.1 -16,-2.7 1,-0.1 -11,-0.1 0.877 38.1-141.7 -62.4 -40.5 -49.3 25.8 -18.0 72 71 A G - 0 0 21 -18,-0.3 -18,-0.2 1,-0.1 -1,-0.1 0.801 55.8 -70.1 83.2 30.0 -52.6 27.6 -18.8 73 72 A L - 0 0 22 1,-0.2 2,-0.4 -19,-0.1 -19,-0.2 0.887 63.9-173.4 52.9 49.1 -54.2 24.7 -20.8 74 73 A P + 0 0 16 0, 0.0 2,-0.3 0, 0.0 -21,-0.2 -0.609 24.8 147.1 -67.5 125.1 -52.0 24.9 -23.9 75 74 A N B -I 52 0C 4 -23,-1.6 -23,-2.5 -2,-0.4 3,-0.1 -0.989 60.9-114.1-159.1 161.2 -53.6 22.4 -26.3 76 75 A N - 0 0 68 -50,-0.3 -25,-0.4 -2,-0.3 4,-0.3 0.457 67.8-105.3 -79.3 -2.7 -54.3 21.7 -30.0 77 76 A G >> - 0 0 3 -27,-0.4 4,-1.5 -31,-0.1 3,-0.8 0.103 33.7 -75.9 93.2 154.9 -58.1 22.1 -29.6 78 77 A F H 3> S+ 0 0 1 -30,-2.1 4,-3.0 1,-0.2 5,-0.3 0.851 123.5 59.6 -56.6 -40.6 -60.9 19.6 -29.5 79 78 A D H 3> S+ 0 0 95 -30,-0.7 4,-2.3 1,-0.2 -1,-0.2 0.894 105.5 51.0 -57.7 -39.4 -61.0 18.9 -33.2 80 79 A F H <> S+ 0 0 52 -3,-0.8 4,-1.9 -4,-0.3 -1,-0.2 0.942 113.7 41.7 -63.8 -49.9 -57.5 17.6 -33.1 81 80 A Y H X S+ 0 0 2 -4,-1.5 4,-2.2 1,-0.2 -2,-0.2 0.873 113.6 53.4 -70.3 -33.6 -58.0 15.2 -30.2 82 81 A L H X S+ 0 0 20 -4,-3.0 4,-2.5 2,-0.2 -1,-0.2 0.921 108.6 50.0 -63.7 -42.8 -61.3 14.0 -31.6 83 82 A A H X>S+ 0 0 42 -4,-2.3 4,-2.6 -5,-0.3 5,-0.8 0.877 108.6 52.5 -64.5 -39.2 -59.7 13.2 -34.9 84 83 A Y H X>S+ 0 0 6 -4,-1.9 5,-2.8 1,-0.2 4,-1.3 0.954 113.8 43.4 -58.2 -49.5 -56.9 11.3 -33.1 85 84 A A H <5S+ 0 0 1 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.865 119.6 43.2 -62.3 -38.7 -59.6 9.2 -31.3 86 85 A A H <5S+ 0 0 18 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.852 133.4 6.6 -79.8 -36.3 -61.8 8.8 -34.4 87 86 A E H <5S+ 0 0 163 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.671 126.8 37.5-125.6 -26.0 -59.2 7.9 -37.0 88 87 A Q T <> + 0 0 69 1,-0.2 3,-1.5 5,-0.1 4,-1.1 -0.723 23.4 179.8 -88.2 93.7 -54.7 2.0 -32.4 91 90 A Y T 34 S+ 0 0 55 -2,-1.2 -1,-0.2 1,-0.3 -2,-0.1 0.693 78.0 71.7 -69.5 -17.4 -57.4 0.6 -30.1 92 91 A G T 34 S+ 0 0 76 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.823 101.1 44.8 -60.3 -31.1 -55.8 -2.8 -30.8 93 92 A K T <4 S- 0 0 109 -3,-1.5 -2,-0.2 1,-0.3 -1,-0.2 0.823 130.1 -34.1 -86.9 -38.1 -52.8 -1.6 -28.7 94 93 A K < - 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