2026-10-03_00000016
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ligand
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11RI
D189A thrombin inhibited with D-Phe-Pro-Gln-Chloromethylketone;
X-ray diffraction 1.20Å
Protein #1
49 residues (78% resolved)
Raw Sequence ...
TATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR
Canonical Sequence ...
TATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR
Protein #2
273 residues (92% resolved)
Raw Sequence ...
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGAACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGEYLEDQVDPRLIDGK
Canonical Sequence ...
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGAACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGEYLEDQVDPRLIDGK
Non polymer #3
A1DFV
InChI=1S/C20H29ClN4O4/c21-12-17(26)15(8-9-18(23)27)24-19(28)16-7-4-10-25(16)20(29)14(22)11-13-5-2-1-3-6-13/h1-3,5-6,14-17,26H,4,7-12,22H2,(H2,23,27)(H,24,28)/t14-,15+,16+,17-/m1/s1
InChI=1S/C20H29ClN4O4/c21-12-17(26)15(8-9-18(23)27)24-19(28)16-7-4-10-25(16)20(29)14(22)11-13-5-2-1-3-6-13/h1-3,5-6,14-17,26H,4,7-12,22H2,(H2,23,27)(H,24,28)/t14-,15+,16+,17-/m1/s1
SMILES: c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)[C@@H](CCl)O)N
c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)[C@@H](CCl)O)N
Non polymer #4
NA
InChI=1S/Na/q+1
InChI=1S/Na/q+1
SMILES: [Na+]
[Na+]
Non polymer #5
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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