2025-02-22_00000253
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ligand
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8W10
Plasmodium vivax PMX-MK7602 inhibitor complex;
X-ray diffraction 2.95Å
Protein #1
379 residues (93% resolved)
Raw Sequence ...
IDVKNAHAVVEQTEENVFLIPLKHLRDSQFVGTLLVGVPPQEIHPIFDTGSTNLWVVTTDCEEESCKKVKRYNPYKSKTFRRSFIGKNLHIVFGSGSISGSIGKETFVLGDHTVRNQTFGLVESESNDSLNGDNIFDYIDFEGIVGLGFPEMLSAGKVSFFDNLLSQNKNLSPQFSFYISPEDNTSTFLVGGVSKSFYEGSIYMLPVVKEYYWEVELDGIYVGEKKICCEEKSYAIFDTGTSYNTMPSAQMKGFFDVVPSAPCTEENYQEVLKNYPVIKYLFGDLVIELLPEEYMILNEESCIPAYMQIDVPSEKNHAYLLGSIAFMRHYYTVFVRGAGGQPSMVGVAKARAAAEAAQKVAELENLYFQGDYKDDDDKH
Canonical Sequence ...
IDVKNAHAVVEQTEENVFLIPLKHLRDSQFVGTLLVGVPPQEIHPIFDTGSTNLWVVTTDCEEESCKKVKRYNPYKSKTFRRSFIGKNLHIVFGSGSISGSIGKETFVLGDHTVRNQTFGLVESESNDSLNGDNIFDYIDFEGIVGLGFPEMLSAGKVSFFDNLLSQNKNLSPQFSFYISPEDNTSTFLVGGVSKSFYEGSIYMLPVVKEYYWEVELDGIYVGEKKICCEEKSYAIFDTGTSYNTMPSAQMKGFFDVVPSAPCTEENYQEVLKNYPVIKYLFGDLVIELLPEEYMILNEESCIPAYMQIDVPSEKNHAYLLGSIAFMRHYYTVFVRGAGGQPSMVGVAKARAAAEAAQKVAELENLYFQGDYKDDDDKH
Non polymer #2
NAG
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
Non polymer #3
ZRN
InChI=1S/C29H36N4O5/c1-5-29(6-2)15-23(35)33(27(30)32-29)25-20-13-18(11-12-22(20)38-28(25,3)16-37-4)26(36)31-24-19-10-8-7-9-17(19)14-21(24)34/h7-13,21,24-25,34H,5-6,14-16H2,1-4H3,(H2,30,32)(H,31,36)/t21-,24-,25+,28+/m1/s1
InChI=1S/C29H36N4O5/c1-5-29(6-2)15-23(35)33(27(30)32-29)25-20-13-18(11-12-22(20)38-28(25,3)16-37-4)26(36)31-24-19-10-8-7-9-17(19)14-21(24)34/h7-13,21,24-25,34H,5-6,14-16H2,1-4H3,(H2,30,32)(H,31,36)/t21-,24-,25+,28+/m1/s1
SMILES: [H]/N=C1/NC(CC(=O)N1[C@H]2c3cc(ccc3O[C@@]2(C)COC)C(=O)N[C@@H]4c5ccccc5C[C@H]4O)(CC)CC
[H]/N=C1/NC(CC(=O)N1[C@H]2c3cc(ccc3O[C@@]2(C)COC)C(=O)N[C@@H]4c5ccccc5C[C@H]4O)(CC)CC
Biounit #1
hetero-4-2-mer
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Model
Reference
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