@text Protein Science 1994 - Vol. 3, Issue 8 "PROPERTIES OF A RECOMBINANT HUMAN HEMOGLOBIN DOUBLE MUTANT: SICKLE HEMOGLOBIN WITH LEU-88 (BETA) AT THE PRIMARY AGGREGATION SITE SUBSTITUTED BY ALA" J.J. Martin de Llano and J.M. Manning Contents of file MDLLANO.KIN: Kin.1 - Calpha trace of aggregated sickle Hb tetramers with important sidechains shown Kinemage 1 is a Calpha trace of two deoxygenated sickle hemoglobin (Hb) tetramers, derived from previously-determined x-ray diffraction data. The driving force for this aggregation is the substitution of the hydrophilic glutamate at position 6 (beta chain) by a hydrophobic valine. This mutation creates a hydrophobic patch that interacts with a hydrophobic site between Phe85 and Leu88 in the beta chain of another tetramer. A recombinant double mutant Hb, possessing the sickle mutation along with Leu88 ( beta) replaced by Ala, was constructed in order to elucidate the effect of position 88 on aggregation. Circular dichroism results indicate that the major structural features of the globin fold are preserved in the double mutant. In addition, gelation studies reveal that a considerable weakening of the aggregation interaction occurs upon replacement of Leu88 with Ala. The start-up view features the aggregated tetramers; view2 is a close-up of the aggregation site highlighting the important sidechains and their proximity to each other, as well as to the Fe-heme cofactor. Coordinates from Brookhaven Data Bank file: 1HBS Copyright (c) 1994 The Protein Society. This kinemage is published as part of Protein Science Vol. 3, Issue 8. All rights reserved. This and other kinemages published in Protein Science may be reproduced without permission by teachers and students for research and educational purposes providing this notice remains a part of the kinemage file. In case of doubt or for any other use, contact Cambridge University Press. @kinemage 1 @caption Calpha trace of two aggregated sickle Hb tetramers, with all alpha chains displayed in white and the beta chains in seagreen (tetramer 1) & skyblue (tetramer 2). The Fe-heme groups are shown in yellowtint. View2 is a close-up of the tetramer interface, featuring Val6 (beta; magenta) of one tetramer and Phe85, Leu88 (beta; orange) of the other tetramer. @thinline @zoom 1.06 @2zoom 3.56 @2zslab 370 @2center 18.290 45.858 38.056 @2matrix 0.896355 -0.037610 -0.441739 0.108978 0.984516 0.137312 0.429733 -0.171220 0.886573 @group {Tetramer 1} @subgroup {Sub a1} @vectorlist {Calphas} color= white {ca val a 1}P 9.832 18.41 13.179 {ca val a 1}9.832 18.41 13.179 {ca leu a 2}13.407 16.821 12.861 {ca ser a 3}15.205 18.052 9.902 {ca pro a 4}17.646 15.87 7.966 {ca ala a 5}20.579 18.048 8.961 {ca asp a 6}19.043 18.072 12.489 {ca lys a 7}19.185 14.424 12.098 {ca thr a 8}22.864 13.785 11.219 {ca asn a 9}23.776 16.041 14.11 {ca val a 10}22.126 14.192 16.907 {ca lys a 11}23.732 11.078 15.382 {ca ala a 12}27.368 12.363 15.291 {ca ala a 13}26.916 13.88 18.893 {ca trp a 14}25.16 10.674 20.279 {ca gly a 15}27.952 9.196 18.227 {ca lys a 16}30.775 10.536 20.405 {ca val a 17}29.087 9.721 23.573 {ca gly a 18}29.946 6.344 22.276 {ca ala a 19}30.098 4.693 25.627 {ca his a 20}29.663 7.322 28.435 {ca ala a 21}25.947 7.295 27.633 {ca gly a 22}24.696 5.67 30.864 {ca glu a 23}27.255 7.679 32.616 {ca tyr a 24}25.926 10.763 31.037 {ca gly a 25}22.41 9.224 31.819 {ca ala a 26}23.373 9.235 35.474 {ca glu a 27}24.912 12.712 35.556 {ca ala a 28}21.935 13.793 33.579 {ca leu a 29}19.763 13.265 36.342 {ca glu a 30}22.113 13.627 39.157 {ca arg a 31}21.627 17.326 38.079 {ca met a 32}17.968 17.118 37.656 {ca phe a 33}17.378 16.253 41.293 {ca leu a 34}19.665 19.103 42.69 {ca ser a 35}18.567 21.86 40.205 {ca phe a 36}14.929 21.356 40.371 {ca pro a 37}14.063 19.212 43.519 {ca thr a 38}10.374 18.594 42.453 {ca thr a 39}11.273 15.744 40.195 {ca lys a 40}12.552 13.934 43.103 {ca thr a 41}8.706 13.839 44.082 {ca tyr a 42}8.508 11.205 41.507 {ca phe a 43}11.37 9.108 42.853 {ca pro a 44}10.386 8.36 46.388 {ca his a 45}11.708 4.719 46.624 {ca phe a 46}15.189 5.46 45.169 {ca asp a 47}18.562 5.791 47.008 {ca leu a 48}19.215 9.105 45.368 {ca ser a 49}22.335 9.465 47.256 {ca his a 50}25.281 10.857 45.211 {ca gly a 51}26.719 7.779 43.277 {ca ser a 52}23.84 5.698 44.356 {ca ala a 53}23.596 2.402 42.344 {ca gln a 54}20.024 3.169 42.462 {ca val a 55}20.455 5.973 39.754 {ca lys a 56}23.436 4.526 38.01 {ca gly a 57}21.078 1.665 36.485 {ca his a 58}18.189 3.966 35.859 {ca gly a 59}20.407 6.348 33.997 {ca lys a 60}21.976 3.606 31.986 {ca lys a 61}18.375 2.302 31.259 {ca val a 62}17.82 5.923 31.265 {ca ala a 63}20.296 6.609 28.295 {ca asp a 64}19.475 3.392 26.358 {ca ala a 65}16.086 4.278 25.032 {ca leu a 66}17.59 7.534 23.713 {ca thr a 67}20.406 5.893 21.823 {ca asn a 68}17.63 3.663 20.451 {ca ala a 69}15.448 6.842 19.433 {ca val a 70}18.717 8.098 18.087 {ca ala a 71}18.649 5.007 15.682 {ca his a 72}14.844 5.328 14.848 {ca val a 73}14.729 9.134 14.325 {ca asp a 74}12.787 7.991 11.396 {ca asp a 75}10.266 5.924 13.332 {ca met a 76}10.168 6.892 17.05 {ca pro a 77}6.482 6.569 17.959 {ca asn a 78}7.054 2.809 17.302 {ca ala a 79}10.48 2.538 18.758 {ca leu a 80}9.406 3.862 21.941 {ca ser a 81}5.877 2.974 21.71 {ca ala a 82}6.395 0.382 24.362 {ca leu a 83}7.984 2.959 26.342 {ca ser a 84}5.273 5.223 25.334 {ca asp a 85}2.613 2.874 27.157 {ca leu a 86}4.413 2.956 30.7 {ca his a 87}5.107 6.673 31.05 {ca ala a 88}1.456 7.579 30.376 {ca his a 89}-0.237 4.677 32.013 {ca lys a 90}1.528 3.448 35.293 {ca leu a 91}3.944 6.485 35.922 {ca arg a 92}1.866 9.506 35.278 {ca val a 93}4.77 11.76 35.103 {ca asp a 94}3.698 15.38 34.693 {ca pro a 95}4.777 16.165 31.143 {ca val a 96}6.219 19.622 32.569 {ca asn a 97}9.037 17.597 33.971 {ca phe a 98}10.004 16.19 30.514 {ca lys a 99}11.382 19.634 29.831 {ca leu a 100}13.671 19.706 33.027 {ca leu a 101}15.715 16.462 32.366 {ca ser a 102}15.873 17.367 28.747 {ca his a 103}17.183 20.582 30.231 {ca cys a 104}19.597 18.618 32.059 {ca leu a 105}21.065 16.295 29.404 {ca leu a 106}21.784 19.147 26.898 {ca val a 107}23.591 20.484 29.881 {ca thr a 108}25.609 17.188 30.502 {ca 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1}12.812 5.284 30.803 {c3a hem a 1}P 12.955 3.669 30.782 {c4a hem a 1}12.812 5.284 30.803 {n b hem a 1}P 12.322 8.399 31.01 {c1b hem a 1}12.858 7.699 29.944 {n b hem a 1}P 12.322 8.399 31.01 {c4b hem a 1}12.254 9.729 30.719 {c3b hem a 1}P 12.764 9.885 29.405 {c4b hem a 1}12.254 9.729 30.719 {n c hem a 1}P 11.271 9.365 33.323 {c1c hem a 1}11.321 10.807 32.742 {n c hem a 1}P 11.271 9.365 33.323 {c4c hem a 1}10.784 9.717 34.564 {c3c hem a 1}P 10.562 11.219 34.744 {c4c hem a 1}10.784 9.717 34.564 {n d hem a 1}P 11.103 6.765 34.444 {c1d hem a 1}10.569 7.386 35.679 {n d hem a 1}P 11.103 6.765 34.444 {c4d hem a 1}11.115 5.401 34.7 {c3d hem a 1}P 10.563 5.236 36.041 {c4d hem a 1}11.115 5.401 34.7 {cgd hem a 1}P 11.483 2.625 38.384 {o2d hem a 1}10.343 2.38 37.887 @subgroup {Sub a2} @vectorlist {Calphas} color= seagreen {ca val b 1}P 16.272 35.067 45.302 {ca val b 1}16.272 35.067 45.302 {ca his b 2}17.723 32.836 48.164 {ca leu b 3}21.297 31.714 48.052 {ca thr b 4}23.444 30.155 50.458 {ca pro b 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38.896 {ca pro b 124}25.75 19.511 39.665 {ca pro b 125}25.187 21.754 42.975 {ca val b 126}27.129 24.6 41.055 {ca gln b 127}24.744 24.006 38.306 {ca ala b 128}22.08 23.768 40.892 {ca ala b 129}23.087 27.234 42.414 {ca tyr b 130}23.304 29.201 39.115 {ca gln b 131}19.941 27.78 38.292 {ca lys b 132}18.758 28.996 41.636 {ca val b 133}20.645 32.076 40.319 {ca val b 134}19.346 32.81 36.688 {ca ala b 135}16.128 31.843 38.281 {ca gly b 136}15.845 35.071 40.351 {ca val b 137}17.555 36.807 37.63 {ca ala b 138}14.534 36.426 35.275 {ca asn b 139}12.266 36.302 38.173 {ca ala b 140}13.798 39.674 38.713 {ca leu b 141}13.369 41.452 35.339 {ca ala b 142}9.662 40.57 35.14 {ca his b 143}8.723 41.729 38.508 {ca lys b 144}6.815 44.787 37.231 {ca tyr b 145}4.952 44.109 33.685 {ca his b 146}1.286 45.407 33.84 @vectorlist {F85, L88} color=orange {ca phe b 85}P 16.686 45.37 38.209 {cb phe b 85}16.762 43.801 37.858 {cg phe b 85}18.082 43.387 37.308 {cd1 phe b 85}18.959 42.317 37.882 {ce1 phe b 85}20.188 42.045 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