2026-10-03_00000032
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ligand
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12CX
D189K thrombin inhibited with D-Phe-Pro-Phe-Chloromethylketone;
X-ray diffraction 1.42Å
Protein #1
49 residues (82% resolved)
Raw Sequence ...
TATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR
Canonical Sequence ...
TATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR
Protein #2
273 residues (85% resolved)
Raw Sequence ...
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGKACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGEYLEDQVDPRLIDGK
Canonical Sequence ...
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGKACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGEYLEDQVDPRLIDGK
Non polymer #3
A1DFL
InChI=1S/C24H30ClN3O3/c25-16-22(29)20(15-18-10-5-2-6-11-18)27-23(30)21-12-7-13-28(21)24(31)19(26)14-17-8-3-1-4-9-17/h1-6,8-11,19-22,29H,7,12-16,26H2,(H,27,30)/t19-,20+,21+,22?/m1/s1
InChI=1S/C24H30ClN3O3/c25-16-22(29)20(15-18-10-5-2-6-11-18)27-23(30)21-12-7-13-28(21)24(31)19(26)14-17-8-3-1-4-9-17/h1-6,8-11,19-22,29H,7,12-16,26H2,(H,27,30)/t19-,20+,21+,22?/m1/s1
SMILES: c1ccc(cc1)C[C@@H](C(CCl)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N
c1ccc(cc1)C[C@@H](C(CCl)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N
Non polymer #4
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
Biounit #1
hetero-1-1-mer
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Model
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