7QFV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qfv by Molmil](/molmil-images/mine/7qfv) | Crystal structure of KLK6 in complex with compound 17a | Descriptor: | KLK6 Activity-Based Probe (Ahx-DPhe-Ser(Z)-Dht-Arg-DPP), Kallikrein-6 | Authors: | Jagtap, P.K.A, Zhang, L, De Vita, E, Tate, E.W, Hennig, J. | Deposit date: | 2021-12-06 | Release date: | 2022-10-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | A KLK6 Activity-Based Probe Reveals a Role for KLK6 Activity in Pancreatic Cancer Cell Invasion. J.Am.Chem.Soc., 144, 2022
|
|
7QFT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qft by Molmil](/molmil-images/mine/7qft) | Crystal structure of KLK6 in complex with compound 16a | Descriptor: | KLK6 Activity-Based Probe (Ahx-DPhe-Cha-Dht-Arg-DPP), Kallikrein-6 | Authors: | Jagtap, P.K.A, Zhang, L, De Vita, E, Tate, E.W, Hennig, J. | Deposit date: | 2021-12-06 | Release date: | 2022-11-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | A KLK6 Activity-Based Probe Reveals a Role for KLK6 Activity in Pancreatic Cancer Cell Invasion. J.Am.Chem.Soc., 144, 2022
|
|
5L30
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5l30 by Molmil](/molmil-images/mine/5l30) | Factor VIIa in complex with the inhibitor (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione | Descriptor: | (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione, CALCIUM ION, Coagulation factor VII (Heavy Chain), ... | Authors: | Wei, A. | Deposit date: | 2016-08-02 | Release date: | 2016-09-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
|
|
5JB8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jb8 by Molmil](/molmil-images/mine/5jb8) | |
5L6N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5l6n by Molmil](/molmil-images/mine/5l6n) | Disulfated madanin-thrombin complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Prothrombin, SODIUM ION, ... | Authors: | Ripoll-Rozada, J, Pereira, P.J.B. | Deposit date: | 2016-05-30 | Release date: | 2017-03-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.627 Å) | Cite: | Tyrosine sulfation modulates activity of tick-derived thrombin inhibitors. Nat Chem, 9, 2017
|
|
5JB9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jb9 by Molmil](/molmil-images/mine/5jb9) | Crystal structure of factor IXa K98T variant in complex with PPACK | Descriptor: | CALCIUM ION, Coagulation factor IX, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, ... | Authors: | Kristensen, L.H, Brandstetter, H. | Deposit date: | 2016-04-13 | Release date: | 2016-06-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Releasing the brakes in coagulation Factor IXa by co-operative maturation of the substrate-binding site. Biochem.J., 473, 2016
|
|
5JBC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jbc by Molmil](/molmil-images/mine/5jbc) | |
5JBA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jba by Molmil](/molmil-images/mine/5jba) | |
5L2Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5l2y by Molmil](/molmil-images/mine/5l2y) | Factor VIIa in complex with the inhibitor 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,20-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl] cyclobutane-1-carboxylic acid | Descriptor: | 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclobutane-1-carboxylic acid, CALCIUM ION, Coagulation factor VII (Heavy Chain), ... | Authors: | Wei, A. | Deposit date: | 2016-08-02 | Release date: | 2016-09-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
|
|
5L2Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5l2z by Molmil](/molmil-images/mine/5l2z) | Factor VIIa in complex with the inhibitor 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid | Descriptor: | 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid, CALCIUM ION, Coagulation factor VII (Heavy Chain), ... | Authors: | Wei, A. | Deposit date: | 2016-08-02 | Release date: | 2016-09-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
|
|
5JBB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jbb by Molmil](/molmil-images/mine/5jbb) | |
5JZY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jzy by Molmil](/molmil-images/mine/5jzy) | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-cyclohexyl-D-alanyl-N-[(4-carbamimidoylphenyl)methyl]-L-prolinamide, DIMETHYL SULFOXIDE, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2016-05-17 | Release date: | 2017-06-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
|
|
5LCE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5lce by Molmil](/molmil-images/mine/5lce) | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(5-chloro-2-(hydroxymethyl)benzy l)pyrrolidine-2-carboxamide | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2016-06-21 | Release date: | 2017-07-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
|
|
5LPD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5lpd by Molmil](/molmil-images/mine/5lpd) | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(2-(aminomethyl)-5-chlorobenzyl) pyrrolidine-2-carboxamide | Descriptor: | (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2016-08-12 | Release date: | 2017-07-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
|
|
5JFD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jfd by Molmil](/molmil-images/mine/5jfd) | Thrombin in complex with (S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-D-arginyl)pyrrolidine-2-carboxamide | Descriptor: | (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2016-04-19 | Release date: | 2017-05-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
|
|
7KME
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7kme by Molmil](/molmil-images/mine/7kme) | |
5GDS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5gds by Molmil](/molmil-images/mine/5gds) | HIRUNORMS ARE TRUE HIRUDIN MIMETICS. THE CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN:HIRUNORM V COMPLEX | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN, HIRUNORM V | Authors: | De Simone, G, Lombardi, A, Galdiero, S, Nastri, F, Della Morte, R, Staiano, N, Pedone, C, Bolognesi, M, Pavone, V. | Deposit date: | 1997-07-17 | Release date: | 1998-01-21 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Hirunorms are true hirudin mimetics. The crystal structure of human alpha-thrombin-hirunorm V complex. Protein Sci., 7, 1998
|
|
7JTQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7jtq by Molmil](/molmil-images/mine/7jtq) | |
7JOD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7jod by Molmil](/molmil-images/mine/7jod) | Crytsal structure of BbKI complexed with Human Kallikrein 4 | Descriptor: | CADMIUM ION, CHLORIDE ION, Kallikrein 4 (Prostase, ... | Authors: | Li, M, Wlodawer, A, Gustchina, A. | Deposit date: | 2020-08-06 | Release date: | 2021-07-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Structural studies of complexes of kallikrein 4 with wild-type and mutated forms of the Kunitz-type inhibitor BbKI Acta Crystallogr.,Sect.D, 77, 2021
|
|
7JOW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7jow by Molmil](/molmil-images/mine/7jow) | Crystal structure of BbKI complexed with Human Kallikrein 4 | Descriptor: | CADMIUM ION, CHLORIDE ION, Kallikrein 4 (Prostase, ... | Authors: | Li, M, Wlodawer, A, Gustchina, A. | Deposit date: | 2020-08-07 | Release date: | 2021-07-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Structural studies of complexes of kallikrein 4 with wild-type and mutated forms of the Kunitz-type inhibitor BbKI Acta Crystallogr.,Sect.D, 77, 2021
|
|
7JOS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7jos by Molmil](/molmil-images/mine/7jos) | Crystal structure of BbKI complexed with Human Kallikrein 4 | Descriptor: | Kallikrein 4 (Prostase, enamel matrix, prostate), ... | Authors: | Li, M, Wlodawer, A, Gustchina, A. | Deposit date: | 2020-08-07 | Release date: | 2021-07-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural studies of complexes of kallikrein 4 with wild-type and mutated forms of the Kunitz-type inhibitor BbKI Acta Crystallogr.,Sect.D, 77, 2021
|
|
7JOE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7joe by Molmil](/molmil-images/mine/7joe) | Crystal structure of BbKI complexed with Human Kallikrein 4 | Descriptor: | Kallikrein 4 (Prostase, enamel matrix, prostate), ... | Authors: | Li, M, Wlodawer, A, Gustchina, A. | Deposit date: | 2020-08-06 | Release date: | 2021-07-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural studies of complexes of kallikrein 4 with wild-type and mutated forms of the Kunitz-type inhibitor BbKI Acta Crystallogr.,Sect.D, 77, 2021
|
|
7JTN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7jtn by Molmil](/molmil-images/mine/7jtn) | |
7MBO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mbo by Molmil](/molmil-images/mine/7mbo) | FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR Milvexian (BMS-986177), IUPAC NAME:(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6- oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11- (metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, Milvexian | Authors: | Sheriff, S. | Deposit date: | 2021-04-01 | Release date: | 2021-09-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (0.924 Å) | Cite: | Discovery of Milvexian, a High-Affinity, Orally Bioavailable Inhibitor of Factor XIa in Clinical Studies for Antithrombotic Therapy. J.Med.Chem., 65, 2022
|
|
7MEQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7meq by Molmil](/molmil-images/mine/7meq) | Crystal structure of human TMPRSS2 in complex with Nafamostat | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-carbamimidamidobenzoic acid, Transmembrane protease serine 2, ... | Authors: | Fraser, B, Beldar, S, Hutchinson, A, Li, Y, Seitova, A, Edwards, A.M, Benard, F, Arrowsmith, C.H, Halabelian, L, Structural Genomics Consortium (SGC) | Deposit date: | 2021-04-07 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure and activity of human TMPRSS2 protease implicated in SARS-CoV-2 activation. Nat.Chem.Biol., 18, 2022
|
|