==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DEHYDROGENASE INHIBITOR 20-NOV-08 2KB3 . COMPND 2 MOLECULE: OXOGLUTARATE DEHYDROGENASE INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: CORYNEBACTERIUM GLUTAMICUM; . AUTHOR P.BARTHE,C.ROUMESTAND,M.CANOVA,C.HURARD,V.MOLLE,M.COHEN- . 143 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8355.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 96 67.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 1.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 41 28.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 3 2.1 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 20.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 4.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 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 0 0 0 PARALLEL BRIDGES PER LADDER . 0 2 1 2 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 1 1 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 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 1 A M 0 0 202 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 152.8 14.9 -9.3 16.4 2 2 A S + 0 0 103 1,-0.2 3,-0.1 93,-0.0 2,-0.0 0.395 360.0 73.2-150.1 -43.9 12.7 -6.3 16.1 3 3 A D S S- 0 0 110 1,-0.1 2,-0.6 3,-0.0 -1,-0.2 -0.295 97.4 -82.7 -78.7 165.2 14.4 -3.5 14.2 4 4 A N - 0 0 24 1,-0.1 2,-1.0 -3,-0.1 -1,-0.1 -0.607 46.2-129.5 -72.3 114.4 14.9 -3.6 10.4 5 5 A N S S+ 0 0 127 -2,-0.6 2,-0.3 2,-0.1 -1,-0.1 -0.559 78.9 32.4 -73.8 100.1 18.1 -5.6 10.0 6 6 A G S S- 0 0 64 -2,-1.0 -2,-0.0 2,-0.0 -3,-0.0 -0.975 107.6 -46.1 151.2-150.6 20.2 -3.5 7.8 7 7 A T - 0 0 109 -2,-0.3 2,-0.4 3,-0.0 -2,-0.1 -0.928 38.9-154.9-122.7 108.6 20.6 0.2 7.4 8 8 A P - 0 0 72 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 -0.687 33.5-118.0 -70.3 131.4 17.6 2.5 7.2 9 9 A E - 0 0 84 -2,-0.4 2,-0.2 1,-0.1 66,-0.1 -0.617 21.4-128.0 -79.5 123.1 18.8 5.6 5.4 10 10 A P - 0 0 109 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.496 29.2-159.1 -68.1 135.4 18.6 8.8 7.4 11 11 A Q - 0 0 39 -2,-0.2 2,-0.6 2,-0.1 76,-0.1 -0.970 16.4-157.7-125.7 137.7 16.8 11.6 5.6 12 12 A V + 0 0 144 -2,-0.4 2,-0.3 75,-0.0 0, 0.0 -0.963 36.9 134.8-110.1 121.6 16.8 15.3 5.9 13 13 A E - 0 0 67 -2,-0.6 2,-0.7 2,-0.0 -2,-0.1 -0.964 52.4-111.5-159.0 157.9 13.7 16.9 4.5 14 14 A T - 0 0 116 -2,-0.3 71,-0.6 72,-0.0 2,-0.5 -0.885 31.6-170.2-104.5 115.9 11.3 19.6 5.5 15 15 A X - 0 0 51 -2,-0.7 2,-0.4 69,-0.1 71,-0.1 -0.904 13.7-146.4-106.7 133.1 7.8 18.4 6.3 16 16 A S - 0 0 78 -2,-0.5 2,-0.5 1,-0.0 68,-0.1 -0.779 25.3-122.1 -89.2 135.6 4.9 20.7 6.9 17 17 A V - 0 0 109 -2,-0.4 2,-0.3 1,-0.1 91,-0.2 -0.722 34.2-121.5 -82.9 126.3 2.4 19.4 9.5 18 18 A F - 0 0 45 89,-2.4 2,-0.5 -2,-0.5 -1,-0.1 -0.473 31.6-179.9 -81.4 132.7 -0.9 19.1 7.9 19 19 A R + 0 0 249 -2,-0.3 2,-0.3 3,-0.0 89,-0.1 -0.915 37.8 174.9-118.6 90.6 -4.0 20.8 9.0 20 20 A A - 0 0 38 -2,-0.5 3,-0.4 88,-0.2 4,-0.0 -0.698 48.1-146.4-113.2 160.1 -6.1 19.4 6.3 21 21 A D S >> S+ 0 0 98 -2,-0.3 3,-2.7 1,-0.2 4,-0.7 0.533 78.1 100.7 -96.0 -7.2 -9.7 19.4 5.3 22 22 A L H 3> + 0 0 15 1,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.631 65.3 74.4 -57.3 -16.8 -9.4 15.9 3.9 23 23 A L H 3> S+ 0 0 102 -3,-0.4 4,-1.8 2,-0.2 -1,-0.3 0.811 94.2 52.8 -66.2 -26.7 -11.0 14.5 7.1 24 24 A K H <> S+ 0 0 114 -3,-2.7 4,-1.9 2,-0.2 -1,-0.2 0.887 107.9 49.7 -74.0 -40.0 -14.3 15.8 5.6 25 25 A E H X S+ 0 0 59 -4,-0.7 4,-1.0 2,-0.2 -2,-0.2 0.851 107.6 54.7 -66.6 -35.6 -13.6 13.9 2.4 26 26 A M H >< S+ 0 0 18 -4,-2.2 3,-0.5 1,-0.2 4,-0.5 0.924 108.9 48.3 -61.5 -42.4 -12.9 10.8 4.6 27 27 A E H >< S+ 0 0 140 -4,-1.8 3,-0.9 1,-0.2 -2,-0.2 0.847 106.6 55.8 -67.3 -34.3 -16.3 11.4 6.1 28 28 A S H 3< S+ 0 0 94 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.735 105.3 54.1 -69.5 -19.1 -17.8 11.8 2.6 29 29 A S T << S+ 0 0 38 -4,-1.0 3,-0.5 -3,-0.5 2,-0.3 0.597 81.4 115.8 -86.8 -16.7 -16.3 8.4 1.9 30 30 A T < + 0 0 88 -3,-0.9 3,-0.1 -4,-0.5 -3,-0.0 -0.421 41.1 88.5 -59.5 119.1 -18.1 6.9 5.0 31 31 A G S S+ 0 0 74 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 -0.170 89.8 12.1-171.9 -78.4 -20.6 4.4 3.7 32 32 A T - 0 0 117 -3,-0.5 -1,-0.2 2,-0.0 0, 0.0 -0.904 58.5-158.0-116.8 148.4 -19.1 1.0 3.4 33 33 A A - 0 0 68 -2,-0.4 93,-0.0 -3,-0.1 -3,-0.0 -0.986 25.1-124.5-124.9 116.6 -15.8 -0.2 4.7 34 34 A P - 0 0 64 0, 0.0 2,-0.4 0, 0.0 93,-0.1 -0.342 28.0-170.3 -62.5 140.6 -14.3 -3.2 3.0 35 35 A A + 0 0 88 91,-0.1 2,-0.4 2,-0.0 90,-0.2 -0.995 8.1 173.8-134.3 126.2 -13.6 -6.1 5.3 36 36 A S - 0 0 45 88,-1.2 2,-0.3 -2,-0.4 88,-0.2 -0.960 10.9-161.0-131.5 149.9 -11.6 -9.1 4.4 37 37 A T + 0 0 145 -2,-0.4 86,-0.0 1,-0.1 -2,-0.0 -0.926 58.0 71.9-127.1 153.0 -10.4 -12.0 6.5 38 38 A G > + 0 0 16 -2,-0.3 4,-0.6 86,-0.0 3,-0.4 0.648 47.7 129.1 115.2 24.7 -7.7 -14.6 5.8 39 39 A A T >4 S+ 0 0 25 1,-0.2 3,-0.6 2,-0.2 -2,-0.1 0.863 77.6 52.3 -75.0 -32.8 -4.6 -12.6 6.1 40 40 A E T 34 S+ 0 0 151 1,-0.2 -1,-0.2 2,-0.1 83,-0.0 0.497 96.0 70.6 -82.4 -2.3 -3.1 -15.1 8.5 41 41 A N T 34 S- 0 0 128 -3,-0.4 -1,-0.2 4,-0.0 -2,-0.2 0.840 90.2-154.8 -79.4 -34.5 -3.9 -17.8 5.9 42 42 A L << - 0 0 56 -3,-0.6 -3,-0.1 -4,-0.6 -2,-0.1 0.977 10.6-154.5 56.6 91.0 -1.1 -16.4 3.7 43 43 A P S S- 0 0 61 0, 0.0 99,-0.1 0, 0.0 4,-0.1 0.982 89.9 -13.2 -54.0 -63.9 -1.8 -17.3 0.1 44 44 A A S S- 0 0 64 2,-0.5 3,-0.1 97,-0.3 98,-0.1 0.140 104.6 -93.5-124.6 15.4 1.8 -17.2 -1.1 45 45 A G S S+ 0 0 40 1,-0.3 2,-0.3 95,-0.1 52,-0.1 0.677 100.4 94.0 78.1 18.3 3.2 -15.5 2.0 46 46 A S - 0 0 9 95,-0.3 94,-1.8 2,-0.0 -2,-0.5 -0.887 53.0-164.1-138.0 167.0 2.8 -12.1 0.3 47 47 A A E -AB 63 139A 3 16,-0.8 16,-3.2 -2,-0.3 2,-0.3 -0.950 8.0-150.0-150.9 157.6 0.3 -9.3 0.2 48 48 A L E -AB 62 138A 10 90,-2.2 90,-3.4 -2,-0.3 2,-0.4 -0.907 5.3-144.2-135.2 160.0 -0.3 -6.4 -2.1 49 49 A L E -AB 61 137A 2 12,-3.0 12,-3.0 -2,-0.3 2,-0.4 -0.990 12.1-154.6-127.2 134.9 -1.7 -2.9 -1.9 50 50 A V E -AB 60 136A 34 86,-2.7 86,-3.1 -2,-0.4 2,-0.7 -0.900 19.9-125.1-109.5 136.7 -3.6 -1.3 -4.7 51 51 A V E + B 0 135A 2 8,-3.0 7,-2.9 -2,-0.4 84,-0.2 -0.737 27.8 179.1 -80.6 117.4 -3.8 2.4 -5.1 52 52 A K E S+ 0 0 148 82,-2.2 2,-0.3 -2,-0.7 -1,-0.2 0.804 73.7 2.1 -90.6 -32.1 -7.5 3.2 -5.2 53 53 A R E S+ B 0 134A 115 81,-1.6 81,-1.0 -3,-0.1 -1,-0.4 -0.966 97.9 77.7-151.5 142.3 -7.0 6.9 -5.6 54 54 A G S > S- 0 0 24 -2,-0.3 3,-0.9 79,-0.2 77,-0.0 -0.911 90.9 -54.8 147.2-171.1 -3.8 8.8 -5.9 55 55 A P T 3 S+ 0 0 71 0, 0.0 -1,-0.2 0, 0.0 25,-0.1 0.962 137.9 35.0 -66.6 -50.2 -1.1 9.7 -8.4 56 56 A N T > S+ 0 0 38 -3,-0.1 3,-2.0 23,-0.1 -5,-0.3 0.048 90.3 162.9 -90.9 24.3 -0.4 6.0 -9.3 57 57 A A T < + 0 0 50 -3,-0.9 -5,-0.2 1,-0.3 3,-0.1 -0.127 59.6 31.5 -53.5 131.8 -4.1 5.1 -8.9 58 58 A G T 3 S+ 0 0 67 -7,-2.9 2,-0.3 1,-0.4 -1,-0.3 0.166 94.3 110.7 104.9 -17.3 -5.0 1.8 -10.4 59 59 A A < - 0 0 39 -3,-2.0 -8,-3.0 -8,-0.1 2,-0.4 -0.658 53.1-153.4 -90.6 146.5 -1.6 0.2 -9.8 60 60 A R E -A 50 0A 176 -2,-0.3 2,-0.4 -10,-0.3 -10,-0.3 -0.977 6.6-164.7-120.3 135.3 -1.0 -2.6 -7.4 61 61 A F E -A 49 0A 64 -12,-3.0 -12,-3.0 -2,-0.4 2,-0.4 -0.927 10.2-143.4-118.1 141.0 2.3 -3.2 -5.7 62 62 A L E -A 48 0A 84 -2,-0.4 2,-0.9 -14,-0.3 -14,-0.3 -0.871 10.5-132.9-110.7 141.0 3.2 -6.4 -3.9 63 63 A L E +A 47 0A 4 -16,-3.2 -16,-0.8 -2,-0.4 77,-0.1 -0.794 42.8 149.1 -91.2 104.6 5.2 -6.7 -0.7 64 64 A D + 0 0 128 -2,-0.9 -1,-0.2 -18,-0.1 -16,-0.0 0.448 53.6 78.3-112.1 -4.9 7.7 -9.4 -1.4 65 65 A Q S S- 0 0 48 -3,-0.2 3,-0.1 1,-0.1 29,-0.1 -0.743 84.7-120.6-109.0 151.8 10.4 -8.0 0.8 66 66 A P S S+ 0 0 90 0, 0.0 28,-3.1 0, 0.0 2,-0.4 0.657 102.5 33.7 -65.0 -18.0 10.7 -8.1 4.7 67 67 A T E -F 93 0B 48 26,-0.2 2,-0.5 -63,-0.0 26,-0.2 -0.954 65.9-175.9-144.1 122.4 10.7 -4.3 4.9 68 68 A T E -F 92 0B 0 24,-3.2 24,-3.3 -2,-0.4 2,-0.4 -0.963 11.1-157.5-122.0 114.5 8.8 -2.0 2.6 69 69 A T E -F 91 0B 17 -2,-0.5 9,-2.5 6,-0.3 8,-0.8 -0.765 7.3-160.1 -95.5 137.1 9.3 1.8 3.1 70 70 A A E +Fg 90 78B 4 20,-3.0 20,-1.8 -2,-0.4 19,-1.3 -0.959 48.3 43.9-121.5 135.3 6.6 4.2 1.8 71 71 A G S S- 0 0 3 7,-1.9 2,-0.8 -2,-0.4 9,-0.3 -0.891 103.1 -31.0 134.0-161.8 7.0 7.9 1.0 72 72 A R S S+ 0 0 70 14,-3.3 -2,-0.1 -2,-0.3 7,-0.1 -0.839 82.3 126.7 -94.1 118.7 9.7 9.9 -0.7 73 73 A H > - 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