Current Protein Identity：P09945
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Difference tags compare only the current result set; every original PDB and assembly record remains separate.
Related-Structure Differences
Each row represents one biological assembly in one PDB entry; multiple monomers of the same protein are listed separately.
| PDB Entry | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Experimental Method | Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1A2C Structure of thrombin inhibited by AERUGINOSIN298-A from a BLUE-GREEN ALGA Deposited 1997-12-26 | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
Chain I
60–71（12 aa）
Fragment：UNP residues 60-71
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.3；pH 7.3
|
Resolution 2.10 Å |
| 1A46 THROMBIN COMPLEXED WITH HIRUGEN AND A BETA-STRAND MIMETIC INHIBITOR Deposited 1998-02-11 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–71（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 00K (1S,7S)-7-amino-N-[(2R,3S)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
vapor diffusion - hanging drop and macroseeding；pH 7.3；0.1 M SODIUM PHOSPHATE BUFFER, PH 7.3, 27-28 % PEG 8000, HANGING DROPS AND MACROSEEDING; THEN SOAKED IN PEG-PHOSPHATE-0.1 M NACL, AND THE MOL 106 INHIBITOR WAS ADDED IN 3 STEPS WITH FINAL CONC. 7.3 MM, vapor diffusion - hanging drop and macroseeding
|
Resolution 2.12 Å |
| 1A4W CRYSTAL STRUCTURES OF THROMBIN WITH THIAZOLE-CONTAINING INHIBITORS: PROBES OF THE S1' BINDING SITE Deposited 1998-02-06 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–71（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 QWE amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-oxo-5-{(2R)-2-[3-oxo-3-(1,3-thiazol-2-yl)propyl]pip eridin-1-yl}pentyl]amino}methaniminium × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
vapor diffusion - hanging drop and macroseeding；pH 7.3；0.1 M SODIUM PHOSPHATE BUFFER AT PH 7.3, 27-28% PEG 8000; HANGING DROPS WITH MACROSEEDING, vapor diffusion - hanging drop and macroseeding
|
Resolution 1.80 Å |
| 1A5G HUMAN THROMBIN COMPLEXED WITH NOVEL SYNTHETIC PEPTIDE MIMETIC INHIBITOR AND HIRUGEN Deposited 1998-02-16 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–71（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 00L (1S,7S)-7-amino-7-benzyl-N-[(1S)-4-carbamimidamido-1-{(1S)-1-hydroxy-2-oxo-2-[(2-phenylethyl)amino]ethyl}butyl]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.3；PROTEIN WAS CRYSTALLIZED FROM 15% PEG 8000, 75 MM NAPO4, PH 7.3, 187 MM NACL, 1 MM NAN3; THEN SOAKED IN 7 MM INHIBITOR.
|
Resolution 2.06 Å |
| 1A61 THROMBIN COMPLEXED WITH A BETA-MIMETIC THIAZOLE-CONTAINING INHIBITOR Deposited 1998-03-05 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–71（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 00N (1S,7S)-7-amino-7-benzyl-N-{(1S)-4-carbamimidamido-1-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-8-oxohexahydro-1H-pyra zolo[1,2-a]pyridazine-1-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
vapor diffusion - hanging drop and macroseeding；pH 7.3；THROMBIN-HIRUGEN WAS CRYSTALLIZED FROM 0.1 M SODIUM PHOSPHATE BUFFER AT PH 7.3, 28% PEG 8000 IN HANGING DROPS WITH MACROSEEDING. THE MOL 127 INHIBITOR WAS ADDED BY SOAKING., vapor diffusion - hanging drop and macroseeding
|
Resolution 2.20 Å |
| 1B5G HUMAN THROMBIN COMPLEXED WITH NOVEL SYNTHETIC PEPTIDE MIMETIC INHIBITOR AND HIRUGEN Deposited 1998-03-05 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–71（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 0ZE [[[(4S,5S)-4-[[(3S,6S,8aR)-6-azanyl-5-oxo-6-(phenylmethyl)-1,2,3,7,8,8a-hexahydroindolizin-3-yl]carbonylamino]-5-(1,3-b enzothiazol-2-yl)-5-hydroxy-pentyl]amino]-azanyl-methylidene]azanium × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.3；PROTEIN WAS CRYSTALLIZED FROM 15% PEG 8000, 75 MM NAPO4, PH 7.3, 187 MM NACL, 1 MM NAN3; THEN SOAKED IN 7 MM INHIBITOR.
|
Resolution 2.07 Å |
| 1DOJ Crystal structure of human alpha-thrombin*RWJ-51438 complex at 1.7 A Deposited 1999-12-21 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
62–72（11 aa）
Fragment：FRAGMENT OF HIRUDIN
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 1Z0 N-methyl-D-phenylalanyl-N-{(1S)-4-carbamimidamido-1-[(6-carboxy-1,3-benzothiazol-2-yl)carbonyl]butyl}-L-prolinamide × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；0.75 sodium acetate, 0.01% (w/v), 20% polyethylene glycol 4000 (w/v), pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295.0K
|
Resolution 1.70 Å R-free 0.217 |
| 1HGT STRUCTURE OF THE HIRUGEN AND HIRULOG 1 COMPLEXES OF ALPHA-THROMBIN Deposited 1991-06-03 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
55–64（10 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.20 Å |
| 1K21 HUMAN THROMBIN-INHIBITOR COMPLEX Deposited 2001-09-26 | Assembly 1 Other combination Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–71（12 aa）
Fragment：Residues 60-71
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 IGN {[(1R)-2-((2S)-2-{[(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)AMINO]CARBONYL}PIPERIDINYL)-1-(CYCLOHEXYLMETHYL)-2-OXOETHYL]AMINO}ACETIC ACID × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 1.86 Å R-free 0.256 |
| 1K22 HUMAN THROMBIN-INHIBITOR COMPLEX Deposited 2001-09-26 | Assembly 1 Other combination Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–71（12 aa）
Fragment：Residues 60-71
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 MEL [((1R)-2-{(2S)-2-[({4-[AMINO(IMINO)METHYL]BENZYL}AMINO)CARBONYL]AZETIDINYL}-1-CYCLOHEXYL-2-OXOETHYL)AMINO]ACETIC ACID × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 1.93 Å R-free 0.214 |
| 1NRS CRYSTALLOGRAPHIC STRUCTURES OF THROMBIN COMPLEXED WITH THROMBIN RECEPTOR PEPTIDES: EXISTENCE OF EXPECTED AND NOVEL BINDING MODES Deposited 1994-01-18 | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
Chain I
60–71（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.40 Å |
| 1TBZ HUMAN THROMBIN WITH ACTIVE SITE N-METHYL-D PHENYLALANYL-N-[5-(AMINOIMINOMETHYL)AMINO]-1-{{BENZOTHIAZOLYL)CARBONYL] BUTYL]-L-PROLINAMIDE TRIFLUROACETATE AND EXOSITE-HIRUGEN Deposited 1998-02-05 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–71（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 00Q D-phenylalanyl-N-{(1S)-1-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-4-carbamimidamidobutyl}-L-prolinamide × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
vapor diffusion - hanging drop - macroseeding；pH 7.3；0.1M PHOSPHATE BUFFER AT PH 7.3, 27-28% PEG 8000. HANGING DROPS AND MACROSEEDING ., vapor diffusion - hanging drop - macroseeding
|
Resolution 2.30 Å |
| 1TMB MOLECULAR BASIS FOR THE INHIBITION OF HUMAN ALPHA-THROMBIN BY THE MACROCYCLIC PEPTIDE CYCLOTHEONAMIDE A Deposited 1993-05-27 | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
Chain I
60–71（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.30 Å |
| 1TMU Changes in interactions in complexes of hirudin derivatives and human alpha-thrombin due to different crystal forms Deposited 1994-05-26 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain J
62–72（11 aa）
Fragment：residues 62-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 0G6 D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.50 Å |
| 1VZQ Complex of thrombin with designed inhibitor 7165 Deposited 2004-05-24 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
62–72（11 aa）
Fragment：C-TERMINAL PEPTIDE, RESIDUES 62-72
|
Not recorded | SHY 4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7-HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE × 1 NA SODIUM ION × 1 CA CALCIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.4；PH 7.40
|
Resolution 1.54 Å R-free 0.209 |
| 1W7G Alpha-thrombin complex with sulfated hirudin (residues 54-65) and L- Arginine template inhibitor CS107 Deposited 2004-09-02 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–71（12 aa）
Fragment：SULFATED, RESIDUES 60 TO 71
|
Not recorded | MIU N-{(1S)-1-{[4-(3-AMINOPROPYL)PIPERAZIN-1-YL]CARBONYL}-4-[(DIAMINOMETHYLENE)AMINO]BUTYL}-3-(TRIFLUOROMETHYL)BENZENESULFONAMIDE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；VAPOUR DIFFUSION HANGING DROP 20% P5KMME 0.1M HEPES PH7.5 0.3M NACL THROMBIN 10MG/ML HIRUDIN 3MM AND CS107 16MM, PH 7.50
|
Resolution 1.65 Å R-free 0.272 |
| 1WBG Active site thrombin inhibitors Deposited 2004-11-01 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
62–71（10 aa）
Fragment：PEPTIDE FRAGMENT OF HIRUGEN, RESIDUES 62-71
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | L03 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE × 1 DMS DIMETHYL SULFOXIDE × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.5；PH 7.50
|
Resolution 2.20 Å R-free 0.265 |
| 2BVR Human thrombin complexed with fragment-based small molecules occupying the S1 pocket Deposited 2005-07-04 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–71（11 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 4CP 2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PROPIONAMIDE × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 1.25 Å R-free 0.229 |
| 2BVS Human thrombin complexed with fragment-based small molecules occupying the S1 pocket Deposited 2005-07-04 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–71（11 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 2CE N-[2-(2-CARBAMOYLMETHOXY-ETHOXY)-ETHYL]-2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PROPIONAMIDE × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 1.40 Å R-free 0.219 |
| 2BVX Design and Discovery of Novel, Potent Thrombin Inhibitors with a Solubilizing Cationic P1-P2-Linker Deposited 2005-07-04 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–71（11 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 5CB N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-OXO-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]-ACETAMIDE × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 3.20 Å R-free 0.306 |
| 2BXT Design and Discovery of Novel, Potent Thrombin Inhibitors with a Solubilizing Cationic P1-P2-Linker Deposited 2005-07-27 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–71（11 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | C2D 6-CHLORO-1-(2-{[(5-CHLORO-1-BENZOTHIEN-3-YL)METHYL]AMINO}ETHYL)-3-[(2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 1.83 Å R-free 0.225 |
| 2BXU Design and Discovery of Novel, Potent Thrombin Inhibitors with a Solubilizing Cationic P1-P2-Linker Deposited 2005-07-27 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–71（11 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | C1D 1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL)-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.80 Å |
| 2C8W thrombin inhibitors Deposited 2005-12-08 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
Fragment：RESIDUES 61-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 1 C7M (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-PHENYLBUTA N-2-AMINIUM × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.3；PH 7.30
|
Resolution 1.96 Å R-free 0.219 |
| 2C8X thrombin inhibitors Deposited 2005-12-08 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
Fragment：PEPTIDE FRAGMENT OF HIRUDIN, RESIDUES 61-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | DMS DIMETHYL SULFOXIDE × 2 NA SODIUM ION × 1 C5M N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYLBUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.3；PH 7.30
|
Resolution 2.17 Å R-free 0.229 |
| 2C8Y thrombin inhibitors Deposited 2005-12-08 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
Fragment：PEPTIDE FRAGMENT OF HIRUDIN, RESIDUES 61-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | DMS DIMETHYL SULFOXIDE × 3 NA SODIUM ION × 1 C3M N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.3；PH 7.30
|
Resolution 2.20 Å R-free 0.259 |
| 2C8Z thrombin inhibitors Deposited 2005-12-08 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
Fragment：PEPTIDE FRAGMENT OF HIRUGEN, RESIDUES 61-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 1 DMS DIMETHYL SULFOXIDE × 1 C2A 1-(3-CHLOROPHENYL)METHANAMINE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.3；PH 7.30
|
Resolution 2.14 Å R-free 0.246 |
| 2C90 thrombin inhibitors Deposited 2005-12-08 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
Fragment：PEPTIDE FRAGMENT OF HIRUDIN, RESIDUES 61-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | DMS DIMETHYL SULFOXIDE × 1 NA SODIUM ION × 1 C1M 1-(4-CHLOROPHENYL)-1H-TETRAZOLE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.3；PH 7.30
|
Resolution 2.25 Å R-free 0.306 |
| 2C93 thrombin inhibitors Deposited 2005-12-09 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
Fragment：PEPTIDE FRAGMENT OF HIRUGEN, RESIDUES 61-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | DMS DIMETHYL SULFOXIDE × 2 NA SODIUM ION × 1 C4M N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.3；PH 7.30
|
Resolution 2.20 Å R-free 0.242 |
| 2ZFQ Exploring thrombin S3 pocket Deposited 2008-01-10 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–71（12 aa）
Fragment：Residues 53-64
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 45U (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide × 1 BEN BENZAMIDINE × 1 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；Phosphate buffer, sodium chloride, PEG8000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.80 Å R-free 0.245 |
| 2ZFR Exploring thrombin S3 pocket Deposited 2008-01-10 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–71（12 aa）
Fragment：Residues 53-64
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 46U (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide × 1 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；Phosphate buffer, sodium chloride, PEG8000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.85 Å R-free 0.253 |
| 2ZG0 Exploring thrombin S3 pocket Deposited 2008-01-16 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–71（12 aa）
Fragment：Residues 53-64
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 50U (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；Phosphate buffer, sodium chloride, PEG8000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.75 Å R-free 0.243 |
| 2ZHE Exploring thrombin S3 pocket Deposited 2008-02-04 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–71（12 aa）
Fragment：Residues 53-64
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 13U N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；Phosphate buffer, sodium chloride, PEG8000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.10 Å R-free 0.298 |
| 2ZHF Exploring thrombin S3 pocket Deposited 2008-02-04 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–71（12 aa）
Fragment：Residues 53-64
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 49U (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide × 1 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；Phosphate buffer, sodium chloride, PEG8000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.98 Å R-free 0.261 |
| 2ZHW Exploring thrombin S3 pocket Deposited 2008-02-08 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–71（12 aa）
Fragment：Residues 53-64
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 12U N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；Phosphate buffer, sodium chloride, PEG8000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.02 Å R-free 0.292 |
| 3BIU Human thrombin-in complex with UB-THR10 Deposited 2007-12-01 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–71（12 aa）
Fragment：Residues in database 60-71
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 NA SODIUM ION × 2 10U (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；phosphate buffer, sodium chloride, PEG 8000, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.30 Å R-free 0.263 |
| 3BIV Human thrombin-in complex with UB-THR11 Deposited 2007-12-01 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–71（12 aa）
Fragment：Residues in database 60-71
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 11U (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；phosphate buffer, sodium chloride, PEG 8000, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.80 Å R-free 0.264 |
| 3F68 Thrombin Inhibition Deposited 2008-11-05 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–71（11 aa）
Fragment：UNP residues 61-71
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 91U N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；Phosphate Buffer, Sodium Chloride, PEG 8000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.75 Å R-free 0.256 |
| 3HAT ACTIVE SITE MIMETIC INHIBITION OF THROMBIN Deposited 1994-10-16 | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
Chain I
60–71（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.50 Å |
| 3HTC THE STRUCTURE OF A COMPLEX OF RECOMBINANT HIRUDIN AND HUMAN ALPHA-THROMBIN Deposited 1993-06-11 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
8–72（65 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.30 Å |
| 3P17 Thrombin Inhibition by Pyridin Derivatives Deposited 2010-09-30 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–71（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 99P D-phenylalanyl-N-(pyridin-3-ylmethyl)-L-prolinamide × 1 PO4 PHOSPHATE ION × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；15% PEG 8000, 20mM sodium phosphate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
|
Resolution 1.43 Å R-free 0.176 |
| 3QTO Thrombin Inhibition by Pyridin Derivatives Deposited 2011-02-23 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–72（13 aa）
Fragment：residues in UNP 60-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 10P D-phenylalanyl-N-[(1-methylpyridinium-3-yl)methyl]-L-prolinamide × 1 GOL GLYCEROL × 1 PO4 PHOSPHATE ION × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；15% PEG8000, 20mM sodium phophate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
|
Resolution 1.52 Å R-free 0.165 |
| 3QTV Thrombin Inhibition by Pyridin Derivatives Deposited 2011-02-23 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–72（13 aa）
Fragment：residues in UNP 60-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 06P D-phenylalanyl-N-[(1-methylpyridinium-4-yl)methyl]-L-prolinamide × 1 PO4 PHOSPHATE ION × 1 GOL GLYCEROL × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；15% PEG8000, 20mM sodium phosphate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
|
Resolution 1.63 Å R-free 0.176 |
| 3QWC Thrombin Inhibition by Pyridin Derivatives Deposited 2011-02-28 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–72（13 aa）
Fragment：residues in UNP 60-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 NA SODIUM ION × 2 GOL GLYCEROL × 1 98P D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-3-yl)methyl]-L-prolinamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；15% PEG8000, 20mM sodium phosphate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
|
Resolution 1.75 Å R-free 0.179 |
| 3QX5 Thrombin Inhibition by Pyridin Derivatives Deposited 2011-03-01 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–72（13 aa）
Fragment：residues in UNP 60-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 NA SODIUM ION × 2 PO4 PHOSPHATE ION × 1 GOL GLYCEROL × 1 02P D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)methyl]-L-prolinamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；15% PEG8000, 20mM sodium phosphate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
|
Resolution 1.35 Å R-free 0.156 |
| 3RLW Human Thrombin in complex with MI328 Deposited 2011-04-20 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–72（13 aa）
Fragment：residues in UNP 60-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 S28 N-(benzylsulfonyl)glycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide × 1 PO4 PHOSPHATE ION × 1 GOL GLYCEROL × 3 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；15% PEG 8000, 20mM sodium phosphate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
|
Resolution 1.69 Å R-free 0.192 |
| 3RLY Human Thrombin in complex with MI329 Deposited 2011-04-20 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–72（13 aa）
Fragment：residues in UNP 60-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 S29 N-(benzylsulfonyl)-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide × 2 PO4 PHOSPHATE ION × 1 GOL GLYCEROL × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；15% PEG 8000, 20mM sodium phosphate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
|
Resolution 1.51 Å R-free 0.172 |
| 3RM0 Human Thrombin in complex with MI354 Deposited 2011-04-20 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–72（13 aa）
Fragment：residues in UNP 60-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 S54 N-(benzylsulfonyl)-D-valyl-N-(4-carbamimidoylbenzyl)-L-prolinamide × 2 PO4 PHOSPHATE ION × 1 GOL GLYCEROL × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；15% PEG 8000, 20mM sodium phosphate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
|
Resolution 1.34 Å R-free 0.166 |
| 3RM2 Human Thrombin in complex with MI003 Deposited 2011-04-20 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–72（13 aa）
Fragment：residues in UNP 60-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 S00 N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide × 1 PO4 PHOSPHATE ION × 1 GOL GLYCEROL × 2 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；15% PEG 8000, 20mM sodium phosphate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
|
Resolution 1.23 Å R-free 0.163 |
| 3RML Human Thrombin in complex with MI331 Deposited 2011-04-21 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–72（13 aa）
Fragment：residues in UNP 60-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 M31 N-(benzylsulfonyl)glycyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide × 1 GOL GLYCEROL × 2 PO4 PHOSPHATE ION × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；15% PEG 8000, 20mM sodium phosphate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
|
Resolution 1.53 Å R-free 0.186 |
| 3RMM Human Thrombin in complex with MI332 Deposited 2011-04-21 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–72（13 aa）
Fragment：residues in UNP 60-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 M32 N-(benzylsulfonyl)-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide × 1 GOL GLYCEROL × 2 PO4 PHOSPHATE ION × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；15% PEG 8000, 20mM sodium phosphate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
|
Resolution 1.58 Å R-free 0.179 |
| 3RMN Human Thrombin in complex with MI341 Deposited 2011-04-21 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–72（13 aa）
Fragment：residues in UNP 60-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 M41 N-(benzylsulfonyl)-D-valyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide × 1 PO4 PHOSPHATE ION × 1 GOL GLYCEROL × 2 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；15% PEG 8000, 20mM sodium phosphate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
|
Resolution 1.78 Å R-free 0.185 |
| 3RMO Human Thrombin in complex with MI004 Deposited 2011-04-21 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–72（13 aa）
Fragment：residues in UNP 60-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 S04 N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide × 1 GOL GLYCEROL × 2 PO4 PHOSPHATE ION × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；15% PEG 8000, 20mM sodium phosphate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
|
Resolution 1.40 Å R-free 0.165 |
| 3SHA Human Thrombin In Complex With UBTHR97 Deposited 2011-06-16 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–72（13 aa）
Fragment：residues in UNP 60-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 P97 D-phenylalanyl-N-[(4-chloropyridin-3-yl)methyl]-L-prolinamide × 1 PO4 PHOSPHATE ION × 1 GOL GLYCEROL × 2 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；15% PEG8000, 20mM sodium phosphate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
|
Resolution 1.52 Å R-free 0.190 |
| 3SHC Human Thrombin In Complex With UBTHR101 Deposited 2011-06-16 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–72（13 aa）
Fragment：residues in UNP 60-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 NA SODIUM ION × 2 B01 D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-prolinamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；15% PEG8000, 20mM sodium phosphate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
|
Resolution 1.90 Å R-free 0.197 |
| 3SI3 Human Thrombin In Complex With UBTHR103 Deposited 2011-06-17 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–72（13 aa）
Fragment：residues in UNP 60-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 NA SODIUM ION × 2 GOL GLYCEROL × 1 PO4 PHOSPHATE ION × 1 B03 D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；15% PEG8000, 20mM sodium phosphate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
|
Resolution 1.55 Å R-free 0.181 |
| 3SI4 Human Thrombin In Complex With UBTHR104 Deposited 2011-06-17 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–72（13 aa）
Fragment：residues in UNP 60-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 B04 D-phenylalanyl-N-[(1-methylpyridinium-2-yl)methyl]-L-prolinamide × 1 PO4 PHOSPHATE ION × 1 GOL GLYCEROL × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；15% PEG8000, 20mM sodium phosphate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
|
Resolution 1.27 Å R-free 0.159 |
| 3SV2 Human Thrombin In Complex With UBTHR105 Deposited 2011-07-12 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–72（13 aa）
Fragment：residues in UNP 60-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 P05 D-phenylalanyl-N-(pyridin-4-ylmethyl)-L-prolinamide × 1 PO4 PHOSPHATE ION × 1 GOL GLYCEROL × 3 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；15% PEG8000, 20mM sodium phosphate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
|
Resolution 1.30 Å R-free 0.165 |
| 3T5F Human Thrombin In Complex With MI340 Deposited 2011-07-27 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–72（13 aa）
Fragment：residues in UNP 60-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 M34 N-(benzylsulfonyl)-D-leucyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide × 1 PO4 PHOSPHATE ION × 1 GOL GLYCEROL × 3 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；15% PEG 8000, 20mM sodium phosphate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
|
Resolution 1.45 Å R-free 0.172 |
| 3TU7 Human alpha-thrombin complexed with N-(methylsulfonyl)-D-phenylalanyl-N-((1-carbamimidoyl-4-piperidinyl)methyl)-l-prolinamide (BMS-189664) Deposited 2011-09-16 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 0BM N-(methylsulfonyl)-D-phenylalanyl-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-L-prolinamide × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.49 Å R-free 0.230 |
| 3U98 Human Thrombin In Complex With MI001 Deposited 2011-10-18 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–72（13 aa）
Fragment：residues in UNP 60-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 BJA (2S)-1-[(2R)-2-(benzylsulfonylamino)-5-guanidino-pentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide × 1 PO4 PHOSPHATE ION × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；15% PEG8000, 20mM sodium phosphate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
|
Resolution 1.45 Å R-free 0.187 |
| 3U9A Human Thrombin In Complex With MI330 Deposited 2011-10-18 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–72（13 aa）
Fragment：residues in UNP 60-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 S33 (2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2S)-2-[(3-chloranyl-4-methoxy-phenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxidanylidene-butanoyl]pyrrolidine-2-carboxamide × 1 GOL GLYCEROL × 2 PO4 PHOSPHATE ION × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；15% PEG8000, 20mM sodium phosphate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
|
Resolution 1.58 Å R-free 0.196 |
| 3UWJ Human Thrombin In Complex With MI353 Deposited 2011-12-02 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–72（13 aa）
Fragment：residues in UNP 60-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 TIF N-(benzylsulfonyl)-D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide × 2 PO4 PHOSPHATE ION × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；15% PEG 8000, 20mM sodium phosphate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
|
Resolution 1.50 Å R-free 0.183 |
| 4BAO Thrombin in complex with inhibitor Deposited 2012-09-14 | Assembly 1 Other combination Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain D
62–71（10 aa）
Fragment：RESIDUES 62-71
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MVF (2S)-1-[(2R)-2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-cyclohexyl-ethanoyl]-N-[(4-carbamimidoylphenyl)methyl]azetidine-2-carboxamide × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 1.87 Å R-free 0.218 |
| 4E7R Thrombin in complex with 3-amidinophenylalanine inhibitor Deposited 2012-03-19 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
62–72（11 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0NW 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide × 1 NA SODIUM ION × 2 PO4 PHOSPHATE ION × 1 GOL GLYCEROL × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.5；277.15 K；15% PEG8000, 20MM SODIUM PHOSPHATE, 175MM SODIUM CHLORIDE, PH7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
|
Resolution 2.25 Å R-free 0.223 |
| 4E7R Thrombin in complex with 3-amidinophenylalanine inhibitor Deposited 2012-03-19 | Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain J
62–72（11 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0NW 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide × 1 NA SODIUM ION × 2 PO4 PHOSPHATE ION × 1 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.5；277.15 K；15% PEG8000, 20MM SODIUM PHOSPHATE, 175MM SODIUM CHLORIDE, PH7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
|
Resolution 2.25 Å R-free 0.223 |
| 4HTC THE REFINED STRUCTURE OF THE HIRUDIN-THROMBIN COMPLEX Deposited 1993-06-25 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
8–72（65 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.30 Å |
| 4HTC THE REFINED STRUCTURE OF THE HIRUDIN-THROMBIN COMPLEX Deposited 1993-06-25 | Assembly 2 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric（6） Consistent with protein count |
Chain I
8–72（65 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.30 Å |
| 4LOY Crystal Structure Analysis of thrombin in complex with compound D57, 5-Chlorothiophene-2-carboxylic acid [(S)-2-[2-methyl-3-(2- oxopyrrolidin-1-yl)benzenesulfonylamino]-3-(4-methylpiperazin-1- yl)-3-oxopropyl]amide (SAR107375) Deposited 2013-07-14 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
62–71（10 aa）
Fragment：unp residues 62-71
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 NA SODIUM ION × 2 6XS 5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-chloro-5-fluoro-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-(4-methyl-piperazin-1-yl)-3-oxo-propyl]-amide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；278 K；0.1 M SODIUM PHASPHATE PH=7.3, 20% PEG8000, 5MG/ML THROMBIN, 0.2 M NACL, 1 mM INHIBNITOR, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 278K
|
Resolution 1.77 Å R-free 0.208 |
| 4UDW Thrombin in complex with 1-(2R)-2-amino-3-phenyl-propanoyl-N-(2, 5dichlorophenyl)methylpyrrolidine-2-carboxamide Deposited 2014-12-12 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
62–72（11 aa）
Fragment：UNP RESIDUES 62-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 N6L D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide × 1 PO4 PHOSPHATE ION × 1 GOL GLYCEROL × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.5；SEE MATERIALS AND METHODS SECTION OF PUBLICATION, pH 7.5
|
Resolution 1.16 Å R-free 0.141 |
| 4UE7 Thrombin in complex with 1-amidinopiperidine Deposited 2014-12-16 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
Fragment：UNP RESIDUES 61-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | IOD IODIDE ION × 1 GOL GLYCEROL × 3 NA SODIUM ION × 2 PO4 PHOSPHATE ION × 1 DMS DIMETHYL SULFOXIDE × 3 EDO 1,2-ETHANEDIOL × 1 MRZ piperidine-1-carboximidamide × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.5；SEE MATERIALS AND METHODS SECTION OF PUBLICATION, pH 7.5
|
Resolution 1.13 Å R-free 0.139 |
| 4UEH Thrombin in complex with benzamidine Deposited 2014-12-17 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
Fragment：UNP RESIDUES 61-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 NA SODIUM ION × 2 BEN BENZAMIDINE × 1 PO4 PHOSPHATE ION × 1 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.5；SEE MATERIALS AND METHODS SECTION OF PUBLICATION, pH 7.5
|
Resolution 1.16 Å R-free 0.138 |
| 4UFD Thrombin in complex with 4-(((1-((2S)-1-((2R)-2-(benzylsulfonylamino)- 3-phenyl-propanoyl)pyrrolidin-2-yl)-1-oxo-ethyl)amino)methyl) benzamidine Deposited 2015-03-16 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
Fragment：RESIDUES 61-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 NA SODIUM ION × 2 GOL GLYCEROL × 2 S49 (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide × 1 PO4 PHOSPHATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.5；SEE MATERIALS AND METHODS SECTION OF PUBLICATION, pH 7.5
|
Resolution 1.43 Å R-free 0.159 |
| 4UFE Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-butyl)-3-phenyl-propanamide Deposited 2015-03-16 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
Fragment：RESIDUES 61-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 3ZD (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide × 1 PO4 PHOSPHATE ION × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.5；SEE MATERIALS AND METHODS SECTION OF PUBLICATION, PH 7.5
|
Resolution 1.59 Å R-free 0.182 |
| 4UFF Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl- propanamide Deposited 2015-03-16 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
Fragment：RESIDUES 61-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 6V2 (2R)-2-(benzylsulfonylamino)-N-(2-((4-carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl-propanamide × 1 PO4 PHOSPHATE ION × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.5；SEE MATERIALS AND METHODS SECTION OF PUBLICATION, pH 7.5
|
Resolution 1.55 Å R-free 0.187 |
| 4UFG Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-((1S)-2-((4- carbamimidoylphenyl)methylamino)-1-methyl-2-oxo-ethyl)-N-methyl-3- phenyl-propanamide ethane Deposited 2015-03-17 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
Fragment：RESIDUES 61-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 D6J (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino]butanamide × 1 PO4 PHOSPHATE ION × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.5；SEE MATERIALS AND METHODS SECTION OF PUBLICATION, pH 7.5
|
Resolution 1.65 Å R-free 0.186 |
| 5A2M Thrombin Inhibitor Deposited 2015-05-20 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
Fragment：UNP RESIDUES 61-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | GOL GLYCEROL × 1 NA SODIUM ION × 2 WX5 (2S)-1-[(2R)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-N-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.5；SEE MATERIALS&METHODS OF PUBLICATION, pH 7.5
|
Resolution 1.40 Å R-free 0.159 |
| 5AF9 Thrombin in complex with 4-Methoxy-N-(2-pyridinyl)benzamide Deposited 2015-01-20 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
Fragment：UNP RESIDUES 61-72
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 2 SJR 4-methoxy-N-(pyridin-2-yl)benzamide × 1 PO4 PHOSPHATE ION × 1 GOL GLYCEROL × 3 EDO 1,2-ETHANEDIOL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.5；SEE MATERIALS AND METHODS SECTION OF PUBLICATION, pH 7.5
|
Resolution 1.18 Å R-free 0.137 |
| 5JFD Thrombin in complex with (S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-D-arginyl)pyrrolidine-2-carboxamide Deposited 2016-04-19 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 2TS (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 NA SODIUM ION × 2 GOL GLYCEROL × 2 DMS DIMETHYL SULFOXIDE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；20 mM Sodium dihydrogen phosphate ph 7.5,
350 mM NACl, 27% PEG 8000,
|
Resolution 1.46 Å R-free 0.163 |
| 5JZY Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide Deposited 2016-05-17 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 DMS DIMETHYL SULFOXIDE × 3 PO4 PHOSPHATE ION × 1 NA SODIUM ION × 2 6OV 3-cyclohexyl-D-alanyl-N-[(4-carbamimidoylphenyl)methyl]-L-prolinamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；20 mM Sodium dihydrogen phosphate ph 7.5,
350 mM NaCl,
27% PEG 8000
|
Resolution 1.27 Å R-free 0.142 |
| 5LCE Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(5-chloro-2-(hydroxymethyl)benzy l)pyrrolidine-2-carboxamide Deposited 2016-06-21 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 6TH (2~{S})-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 PO4 PHOSPHATE ION × 1 DMS DIMETHYL SULFOXIDE × 1 NA SODIUM ION × 2 EDO 1,2-ETHANEDIOL × 1 GOL GLYCEROL × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；20 mM Sodium dihydrogen phosphate ph 7.5,
350 mM NaCl
27% PEG 8000
|
Resolution 1.39 Å R-free 0.168 |
| 5LPD Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(2-(aminomethyl)-5-chlorobenzyl) pyrrolidine-2-carboxamide Deposited 2016-08-12 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 NA SODIUM ION × 2 PO4 PHOSPHATE ION × 1 GOL GLYCEROL × 1 DMS DIMETHYL SULFOXIDE × 1 71U (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidine-2-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；20 mM Sodium dihydrogen phosphate ph 7.5, 350 mM NaCl, 27% PEG 8000
|
Resolution 1.50 Å R-free 0.170 |
| 5MJT Thrombin Mutant A190S in complex with (S) -1 - ((R) -2-amino-3,3-diphenylpropanoyl) -N- (3-chlorobenzyl) pyrrolidine-2-carboxamide Deposited 2016-12-01 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain D
61–72（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 23U beta-phenyl-D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide × 1 DMS DIMETHYL SULFOXIDE × 1 PO4 PHOSPHATE ION × 1 GOL GLYCEROL × 5 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20 mM Sodium dihydrogen phosphate ph 7.5, 350 mM NaCl, 27% PEG 8000
|
Resolution 1.40 Å R-free 0.172 |
| 5MLS Thrombin Mutant A190S in complex with (S)-1-(D-phenylalanyl)-N-(3-chlorobenzyl)pyrrolidine-2-carboxamide Deposited 2016-12-07 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain D
61–72（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 22U D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide × 1 DMS DIMETHYL SULFOXIDE × 1 PO4 PHOSPHATE ION × 1 GOL GLYCEROL × 6 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20 mM Sodium dihydrogen phosphate ph 7.5, 350 mM NaCl, 27% PEG 8000
|
Resolution 1.62 Å R-free 0.180 |
| 5MM6 Thrombin Mutant A190S in complex with (S)-1-(D-phenylalanyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide Deposited 2016-12-08 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | GOL GLYCEROL × 5 DMS DIMETHYL SULFOXIDE × 2 PO4 PHOSPHATE ION × 1 NA SODIUM ION × 2 32U D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20 mM sodium dihydrogen phosphate ph 7.5, 350 mM NaCl, 27% PEG 8000
|
Resolution 1.29 Å R-free 0.142 |
| 6EO8 Crystal structure of thrombin in complex with a novel glucose-conjugated potent inhibitor Deposited 2017-10-09 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–71（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | DMS DIMETHYL SULFOXIDE × 6 2FN N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-[3-(beta-D-glucopyranosyloxy)propoxy]phenyl)-1-(propan-2-yl)piperidine-4-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；30% PEG 4000, 0.1M HEPES pH7.0, 0.75M NaCl, 0.04% NaN3, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.94 Å R-free 0.248 |
| 6EO9 Crystal structure of thrombin in complex with a novel glucose-conjugated potent inhibitor Deposited 2017-10-09 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
60–71（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | DMS DIMETHYL SULFOXIDE × 6 2OJ N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-{3-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]propoxy}phenyl)-1-(propan-2-yl)piperidine-4-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；30% PEG 4000, 0.1M HEPES pH7.0, 0.75M NaCl, 0.04% NaN3, VAPOR DIFFUSION, HANGING DROP, temperature 277K, temperature 293K
|
Resolution 1.84 Å R-free 0.248 |
| 6GBW Thrombin in complex with MI2100 ((S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-L-arginyl)pyrrolidine-2-carboxamide) Deposited 2018-04-16 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 2 EU5 (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；20 mM sodium dihydrogen phosphate ph 7.5
350 mM NaCl
27% PEG 8000
|
Resolution 1.45 Å R-free 0.165 |
| 6HSX Thrombin in Complex with a D-Phe-Pro-diaminopyridine derivative Deposited 2018-10-02 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
62–72（11 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | DMS DIMETHYL SULFOXIDE × 2 GOL GLYCEROL × 2 NA SODIUM ION × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 PO4 PHOSPHATE ION × 1 GOZ (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[[2,6-bis(azanyl)pyridin-4-yl]methyl]pyrrolidine-2-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20 mM Sodium dihydrogen phosphate pH 7.5, 350 mM NaCl, 27% PEG 8000
|
Resolution 1.56 Å R-free 0.183 |
| 6I51 Thrombin in complex with fragment J02 Deposited 2018-11-12 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 DMS DIMETHYL SULFOXIDE × 2 PO4 PHOSPHATE ION × 1 NA SODIUM ION × 2 F05 1H-isoindol-3-amine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；278 K；20 mM NaH2PO4, pH 7.5
350 mM NaCl
2 mM benzamidine
at a conc. of 10 mg/ml thrombin
|
Resolution 1.40 Å R-free 0.169 |
| 6ROT Thrombin in complex with MI2105 Deposited 2019-05-13 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain A
61–72（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | KDQ (2~{S})-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]-1-[2-[(phenylmethyl)sulfonylamino]ethanoyl]pyrrolidine-2-carboxamide × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 PO4 PHOSPHATE ION × 1 DMS DIMETHYL SULFOXIDE × 3 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；20mM sodium dihydrogen phosphate ph 7.5
350mM NaCl
27% PEG 8000
|
Resolution 1.34 Å R-free 0.157 |
| 6T3M Thrombin in Complex with a D-Phe-Pro-p-phenol derivative Deposited 2019-10-11 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
62–72（11 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 MD8 (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide × 2 PO4 PHOSPHATE ION × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20 mM NaH2PO4 (pH 7.5), 350 mM NaCl, 27% (w/v) PEG 8000
|
Resolution 1.38 Å R-free 0.158 |
| 6T3Q Thrombin in Complex with a D-Phe-Pro-2-aminopyridine derivative Deposited 2019-10-11 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
62–72（11 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 PO4 PHOSPHATE ION × 1 GOL GLYCEROL × 1 NA SODIUM ION × 2 M6Q (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(2-azanylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20 mM NaH2PO4 (pH 7.5), 350 mM NaCl, 27% (w/v) PEG8000
|
Resolution 1.33 Å R-free 0.146 |
| 6T4A Thrombin in Complex with a D-Phe-Pro-p-aminopyridine derivative Deposited 2019-10-13 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
62–72（11 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 J5K (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide × 1 PO4 PHOSPHATE ION × 1 GOL GLYCEROL × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20 mM NaH2PO4 (pH 7.5), 350 mM NaCl, 27% (w/v) PEG8000
|
Resolution 1.31 Å R-free 0.148 |
| 6T52 Thrombin in Complex with a D-Phe-Pro-imidazole derivative Deposited 2019-10-15 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
62–72（11 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 PO4 PHOSPHATE ION × 1 DMS DIMETHYL SULFOXIDE × 1 MJH (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]pyrrolidine-2-carboxamide × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20 mM NaH2PO4, 350 mM NaCl, 27% (w/v) PEG8000
|
Resolution 1.45 Å R-free 0.161 |
| 6T53 Thrombin in Complex with a D-Phe-Pro-p-benzylamine derivative Deposited 2019-10-15 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
62–72（11 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 2 K73 (2~{S})-~{N}-[[4-(aminomethyl)phenyl]methyl]-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]pyrrolidine-2-carboxamide × 1 GOL GLYCEROL × 6 PO4 PHOSPHATE ION × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20 mM NaH2PO4, 350 mM NaCl, 27% (w/v) PEG8000
|
Resolution 1.35 Å R-free 0.151 |
| 6T54 Thrombin in Complex with a D-Phe-Pro-2-bromothiophene Derivative Deposited 2019-10-15 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
62–72（11 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 2 GOL GLYCEROL × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 MJK (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20 mM NaH2PO4, 350 mM NaCl, 27% (w/v) PEG8000
|
Resolution 1.57 Å R-free 0.170 |
| 6T55 Thrombin in Complex with Methylbenzylamine Deposited 2019-10-15 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
62–72（11 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 02N 1-(4-methylphenyl)methanamine × 1 PO4 PHOSPHATE ION × 1 GOL GLYCEROL × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20 mM NaH2PO4, 350 mM NaCl, 27% (w/v) PEG8000
|
Resolution 1.39 Å R-free 0.172 |
| 6T56 Thrombin in Complex with Benzylamine Deposited 2019-10-15 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
62–72（11 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 ABN BENZYLAMINE × 2 GOL GLYCEROL × 1 PO4 PHOSPHATE ION × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20 mM NaH2PO4, 350 mM NaCl, 27% (w/v) PEG8000
|
Resolution 1.31 Å R-free 0.163 |
| 6T57 Thrombin in Complex with a D-Phe-Pro-N-amidinopiperidine Derivative Deposited 2019-10-15 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
62–72（11 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | DMS DIMETHYL SULFOXIDE × 1 PO4 PHOSPHATE ION × 1 NA SODIUM ION × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 J3I (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide × 1 TFA trifluoroacetic acid × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20 mM NaH2PO4, 350 mM NaCl, 27% (w/v) PEG8000
|
Resolution 1.57 Å R-free 0.213 |
| 6T89 Thrombin in complex with (S)-N-(tert-butyl)-4-(3-(3-carbamimidoylphenyl)-2-((2',4'-dimethoxy-[1,1'-biphenyl])-3-sulfonamido)propanoyl)piperazine-1-carboxamide (MI-498) Deposited 2019-10-24 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MUQ 4-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(4-methoxy-2-oxidanyl-phenyl)phenyl]sulfonylamino]propanoyl]-~{N}-methyl-piperazine-1-carboxamide × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；20 mM sodium dihydrogen phosphate ph 7.5
350 mM NaCl
27 % PEG 8000
|
Resolution 2.00 Å R-free 0.215 |
| 6T8A Thrombin in complex with diphenyl ((4-carbamimidoylphenyl)((S)-1-((R)-3-cyclohexyl 2-((phenylmethyl)sulfonamido)propanoyl)pyrrolidine-2-carboxamido)methyl)phosphonate (MI-492) Deposited 2019-10-24 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
62–72（11 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MUZ [(~{R})-(4-carbamimidoylphenyl)-[[(2~{S})-1-[(2~{R})-3-cyclohexyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]methyl]-phenoxy-phosphinous acid × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 NA SODIUM ION × 2 PO4 PHOSPHATE ION × 1 DMS DIMETHYL SULFOXIDE × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；20 mM sodium dihydrogen phosphate ph 7.5
350 mM NaCl
27 % PEG 8000
|
Resolution 1.62 Å R-free 0.185 |
| 6TDT Thrombin in Complex with a D-DiPhe-Pro-p-pyridine derivative Deposited 2019-11-10 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
62–72（11 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | PO4 PHOSPHATE ION × 1 NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 1 LXW (2~{S})-1-[(2~{R})-2-azanyl-3,3-diphenyl-propanoyl]-~{N}-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20 mM Sodium dihydrogen phosphate, 350 mM NaCl, 27% (w/v) PEG 8000
|
Resolution 1.53 Å R-free 0.177 |
| 6Y02 Thrombin in complex with 13k Deposited 2020-02-06 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain C
61–72（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 PO4 PHOSPHATE ION × 1 DMS DIMETHYL SULFOXIDE × 2 GOL GLYCEROL × 2 O5Z (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylfuran-2-yl)methyl]pyrrolidine-2-carboxamide × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20mM sodium dihydrogen phosphate ph 7.5
350mM NaCl
27% PEG 8000
|
Resolution 1.48 Å R-free 0.164 |
| 6Y9H Thrombin in complex with D-Phe-Pro-m-Trifluoromethylbenzylamide derivative (phe2) Deposited 2020-03-09 | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
Chain I
61–72（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 1 PO4 PHOSPHATE ION × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；20mM sodium dihydrogen phosphate ph 7.5
350mM NaCl
27% PEG 8000
|
Resolution 1.48 Å R-free 0.170 |
| 6YB6 Thrombin in complex with D-Phe-Pro-3-chloro-1,3-dihydroxybenzylamide derivative (13c) Deposited 2020-03-16 | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
Chain I
61–72（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 PO4 PHOSPHATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20mM sodium dihydrogen phosphate ph 7.5
350mM NaCl
27% PEG 8000
|
Resolution 1.33 Å R-free 0.153 |
| 6YHG Thrombin in complex with D-Phe-Pro-m-methoxybenzylamide derivative (16a) Deposited 2020-03-29 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | PO4 PHOSPHATE ION × 1 NA SODIUM ION × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 GOL GLYCEROL × 1 DPN D-PHENYLALANINE × 1 PRO PROLINE × 1 SZ4 1-(3-methoxyphenyl)methanamine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20mM sodium dihydrogen phosphate ph 7.5
350mM NaCl
27% PEG 8000
|
Resolution 1.33 Å R-free 0.145 |
| 6YHJ Thrombin in complex with D-Phe-Pro-2-chlorothiophen derivative (16e) Deposited 2020-03-30 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | EDO 1,2-ETHANEDIOL × 1 NA SODIUM ION × 2 PO4 PHOSPHATE ION × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 OQZ (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20mM sodium dihydrogen phosphate ph 7.5
350mM NaCl
27% PEG 8000
|
Resolution 1.44 Å R-free 0.154 |
| 6YMP Thrombin in complex with 3-((5-(tert-butyl)isoxazol-3-yl)methyl)oxetan-3-amine (j54) Deposited 2020-04-09 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 PO4 PHOSPHATE ION × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 DMS DIMETHYL SULFOXIDE × 2 D6Y 3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxetan-3-amine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20mM sodium dihydrogen phosphate ph 7.5
350mM NaCl
27% PEG 8000
|
Resolution 1.42 Å R-free 0.154 |
| 6YN3 Thrombin in complex with 4-hydroxybenzamide (j89) Deposited 2020-04-10 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | PO4 PHOSPHATE ION × 1 NA SODIUM ION × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 DMS DIMETHYL SULFOXIDE × 2 HBD 4-HYDROXYBENZAMIDE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20mM sodium dihydrogen phosphate pH 7.5
350mM NaCl
27% PEG 8000
|
Resolution 1.49 Å R-free 0.167 |
| 6YQV Thrombin in complex with 5-chlorothiophene-2-sulfonamide (j94) Deposited 2020-04-18 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 3 PO4 PHOSPHATE ION × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 8K2 5-chloranylthiophene-2-sulfonamide × 1 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20mM sodium dihydrogen phosphate pH 7.5
350mM NaCl
27% PEG 8000
|
Resolution 1.45 Å R-free 0.163 |
| 6YSJ Thrombin in complex with 2-amino-1-(4-bromophenyl)ethan-1-one (j10) Deposited 2020-04-22 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 2 47A 2-amino-1-(4-bromophenyl)ethanone × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20mM sodium dihydrogen phosphate pH 7.5
350mM NaCl
27% PEG 8000
|
Resolution 1.45 Å R-free 0.168 |
| 6YSX Thrombin in complex with 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide (j80) Deposited 2020-04-23 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 2 PO4 PHOSPHATE ION × 1 08D Sulfamethoxazole × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20mM sodium dihydrogen phosphate pH 7.5
350mM NaCl
27% PEG 8000
|
Resolution 1.48 Å R-free 0.162 |
| 6ZGO Thrombin in complex with D-Phe-Pro-2-chlorofuran derivative (13l) Deposited 2020-06-19 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 DMS DIMETHYL SULFOXIDE × 3 QKE (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylfuran-2-yl)methyl]pyrrolidine-2-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20mM sodium dihydrogen phosphate ph 7.5
350mM NaCl
27% PEG 8000
|
Resolution 1.79 Å R-free 0.225 |
| 7AC9 Thrombin in complex with D-arginine (j77) Deposited 2020-09-10 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain I
61–72（12 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NA SODIUM ION × 2 DMS DIMETHYL SULFOXIDE × 2 PO4 PHOSPHATE ION × 1 DAR D-ARGININE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；20mM sodium dihydrogen phosphate pH 7.5
350mM NaCl
27% PEG 8000
|
Resolution 1.39 Å R-free 0.163 |