2025-11-01_00000189|ligand|9H5N

Crystal structure of Thrombin in complex with a Chlorothiophene-based inhibitor, CP3, discovered by a novel rapid nanoscale library screening.; X-ray diffraction 3.10Å
Protein #1 49 residues (61% resolved)

TATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR

TATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR
Protein #2 259 residues (100% resolved)

IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE

IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE
Non polymer #3 A1ISR

InChI=1S/C22H27ClN4O4S2/c23-18-8-7-17(33-18)22(31)26-11-9-16(21(30)25-10-4-12-32-14-19(24)28)27-20(29)13-15-5-2-1-3-6-15/h1-3,5-8,16H,4,9-14H2,(H2,24,28)(H,25,30)(H,26,31)(H,27,29)/t16-/m0/s1

c1ccc(cc1)CC(=O)N[C@@H](CCNC(=O)c2ccc(s2)Cl)C(=O)NCCCSCC(=O)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

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
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Reference