6TWB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6twb by Molmil](/molmil-images/mine/6twb) | |
6TWC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6twc by Molmil](/molmil-images/mine/6twc) | |
6SHH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6shh by Molmil](/molmil-images/mine/6shh) | |
6SMA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6sma by Molmil](/molmil-images/mine/6sma) | Crystal structure of Human Neutrophil Elastase (HNE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC249 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylcarbamoyl]pentane-3-sulfonic acid, ... | Authors: | Brito, J.A, Almeida, V.T, Carvalho, L.M, Moreira, R, Archer, M. | Deposit date: | 2019-08-21 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | 3-Oxo-beta-sultam as a Sulfonylating Chemotype for Inhibition of Serine Hydrolases and Activity-Based Protein Profiling. Acs Chem.Biol., 15, 2020
|
|
6RFK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6rfk by Molmil](/molmil-images/mine/6rfk) | |
6UEZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uez by Molmil](/molmil-images/mine/6uez) | |
3M36
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3m36 by Molmil](/molmil-images/mine/3m36) | |
3KQE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3kqe by Molmil](/molmil-images/mine/3kqe) | Factor xa in complex with the inhibitor 3-methyl-1-(3-(5- oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)phenyl)-6-(2'- (pyrrolidin-1-ylmethyl)biphenyl-4-yl)-5,6-dihydro-1h- pyrazolo[3,4-c]pyridin-7(4h)-one | Descriptor: | 3-METHYL-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-6-(2'-(PYRROLIDIN-1-YLMETHYL)BIPHENYL-4-YL)-5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE, SODIUM ION, factor Xa heavy chain, ... | Authors: | Sheriff, S. | Deposit date: | 2009-11-17 | Release date: | 2010-02-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Phenyltriazolinones as potent factor Xa inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
|
|
3KQD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3kqd by Molmil](/molmil-images/mine/3kqd) | Factor xa in complex with the inhibitor 1-(3-(5-oxo-4,5- dihydro-1h-1,2,4-triazol-3-yl)phenyl)-6-(2'-(pyrrolidin-1- ylmethyl)biphenyl-4-yl)-3-(trifluoromethyl)-5,6-dihydro- 1h-pyrazolo[3,4-c]pyridin-7(4h)-one | Descriptor: | 1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-6-(2'-(PYRROLIDIN-1-YLMETHYL)BIPHENYL-4-YL)-3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE, SODIUM ION, factor Xa heavy chain, ... | Authors: | Sheriff, S. | Deposit date: | 2009-11-17 | Release date: | 2010-02-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Phenyltriazolinones as potent factor Xa inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
|
|
3KQB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3kqb by Molmil](/molmil-images/mine/3kqb) | Factor xa in complex with the inhibitor n-(3-fluoro-2'- (methylsulfonyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1h- 1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-1h- pyrazole-5-carboxamide | Descriptor: | N-(3-FLUORO-2'-(METHYLSULFONYL)BIPHENYL-4-YL)-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE, SODIUM ION, factor Xa heavy chain, ... | Authors: | Sheriff, S. | Deposit date: | 2009-11-17 | Release date: | 2010-02-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Phenyltriazolinones as potent factor Xa inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
|
|
6TS6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ts6 by Molmil](/molmil-images/mine/6ts6) | Coagulation factor XI protease domain in complex with active site inhibitor | Descriptor: | 2-[2-[[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-(2-cyanopropan-2-yl)phenyl]methoxy]phenyl]ethanoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ... | Authors: | Renatus, M, Schiering, N. | Deposit date: | 2019-12-20 | Release date: | 2020-07-08 | Last modified: | 2020-08-26 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach. J.Med.Chem., 63, 2020
|
|
3MWI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3mwi by Molmil](/molmil-images/mine/3mwi) | The complex crystal Structure of Urokianse and 5-nitro-1H-indole-2-amidine | Descriptor: | 5-nitro-1H-indole-2-carboximidamide, SULFATE ION, Urokinase-type plasminogen activator | Authors: | Jiang, L.G, Yu, H.Y, Yuan, C, Huang, Z.X, Huang, M.D. | Deposit date: | 2010-05-06 | Release date: | 2011-06-01 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | The complex crystal Structure of Urokianse and 5-nitro-1H-indole-2-amidine To be Published
|
|
3M61
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3m61 by Molmil](/molmil-images/mine/3m61) | Crystal structure of complex of urokinase and a upain-1 variant(W3A) in pH4.6 condition | Descriptor: | Urokinase-type plasminogen activator, upain-1 W3A | Authors: | Jiang, L, Yuan, C, Wind, T, Andreasen, P.A, Chen, L, Meehan, E.J, Huang, M. | Deposit date: | 2010-03-15 | Release date: | 2010-04-07 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Crystal structure of complex of urokinase and a upain-1 variant(W3A) in pH4.6 condition TO BE PUBLISHED
|
|
3M37
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3m37 by Molmil](/molmil-images/mine/3m37) | |
3KQC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3kqc by Molmil](/molmil-images/mine/3kqc) | Factor xa in complex with the inhibitor 6-(2'- (methylsulfonyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1h- 1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-5,6- dihydro-1h-pyrazolo[3,4-c]pyridin-7(4h)-one | Descriptor: | 6-(2'-(METHYLSULFONYL)BIPHENYL-4-YL)-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE, SODIUM ION, factor Xa heavy chain, ... | Authors: | Sheriff, S. | Deposit date: | 2009-11-17 | Release date: | 2010-02-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Phenyltriazolinones as potent factor Xa inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
|
|
3KL6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3kl6 by Molmil](/molmil-images/mine/3kl6) | Discovery of Tetrahydropyrimidin-2(1H)-one derivative TAK-442: A potent, selective and orally active factor Xa inhibitor | Descriptor: | 1,2-ETHANEDIOL, 1-(1-{(2S)-3-[(6-chloronaphthalen-2-yl)sulfonyl]-2-hydroxypropanoyl}piperidin-4-yl)tetrahydropyrimidin-2(1H)-one, CALCIUM ION, ... | Authors: | Aertgeerts, K. | Deposit date: | 2009-11-06 | Release date: | 2009-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Discovery of a tetrahydropyrimidin-2(1H)-one derivative (TAK-442) as a potent, selective, and orally active factor Xa inhibitor. J.Med.Chem., 53, 2010
|
|
3N7O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3n7o by Molmil](/molmil-images/mine/3n7o) | X-ray structure of human chymase in complex with small molecule inhibitor. | Descriptor: | (S)-[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-{[(E)-2-(3,4-difluorophenyl)ethenyl]amino}-2-oxoethyl]methylphosphinic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chymase, ... | Authors: | Abad, M.C, Kervinen, J, Crysler, C, Bayoumy, S, Spurlino, J, Deckman, I, Greco, M.N, Maryanoff, B.E, Degaravilla, L. | Deposit date: | 2010-05-27 | Release date: | 2010-07-21 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Potency variation of small-molecule chymase inhibitors across species. Biochem. Pharmacol., 80, 2010
|
|
1LMW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1lmw by Molmil](/molmil-images/mine/1lmw) | LMW U-PA Structure complexed with EGRCMK (GLU-GLY-ARG Chloromethyl Ketone) | Descriptor: | L-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino}-1-[(1S)-2-chloro-1-hydroxyethyl]butyl}glycinamide, UROKINASE-TYPE PLASMINOGEN ACTIVATOR | Authors: | Spraggon, G.S, Phillips, C, Nowak, U.K, Ponting, C.P, Saunders, D, Dobson, C.M, Stuart, D.I, Jones, E.Y. | Deposit date: | 1995-07-26 | Release date: | 1996-01-29 | Last modified: | 2013-02-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The crystal structure of the catalytic domain of human urokinase-type plasminogen activator. Structure, 3, 1995
|
|
4D9Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4d9q by Molmil](/molmil-images/mine/4d9q) | |
4A7I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4a7i by Molmil](/molmil-images/mine/4a7i) | Factor Xa in complex with a potent 2-amino-ethane sulfonamide inhibitor | Descriptor: | 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID [2-(1--ISOPROPYL-PIPERIDIN-4-YLSULFAMOYL)-ETHYL]-AMIDE, ACTIVATED FACTOR XA HEAVY CHAIN XA, CALCIUM ION, ... | Authors: | Nazare, M, Matter, H, Will, D.W, Wagner, M, Urmann, M, Czech, J, Schreuder, H, Bauer, A, Ritter, K, Wehner, V. | Deposit date: | 2011-11-14 | Release date: | 2012-02-01 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Fragment Deconstruction of Small, Potent Factor Xa Inhibitors: Exploring the Superadditivity Energetics of Fragment Linking in Protein-Ligand Complexes. Angew.Chem.Int.Ed.Engl., 51, 2012
|
|
4D9R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4d9r by Molmil](/molmil-images/mine/4d9r) | |
3QDZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qdz by Molmil](/molmil-images/mine/3qdz) | Crystal structure of the human thrombin mutant D102N in complex with the extracellular fragment of human PAR4. | Descriptor: | Proteinase-activated receptor 4, Thrombin heavy chain, Thrombin light chain | Authors: | Gandhi, P, Chen, Z, Appelbaum, E, Zapata, F, Di Cera, E. | Deposit date: | 2011-01-19 | Release date: | 2011-06-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural basis of thrombin-protease-receptor interactions IUBMB LIFE, 63, 2011
|
|
6Q2T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6q2t by Molmil](/molmil-images/mine/6q2t) | Human sterol 14a-demethylase (CYP51) in complex with the functionally irreversible inhibitor (R)-N-(1-(3-chloro-4'-fluoro-[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl)-1,3,4-oxadiazol-2-yl)benzamide | Descriptor: | (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID, Lanosterol 14-alpha demethylase, N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide, ... | Authors: | Friggeri, L, Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I. | Deposit date: | 2019-08-08 | Release date: | 2019-11-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Validation of Human Sterol 14 alpha-Demethylase (CYP51) Druggability: Structure-Guided Design, Synthesis, and Evaluation of Stoichiometric, Functionally Irreversible Inhibitors. J.Med.Chem., 62, 2019
|
|
5VOF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vof by Molmil](/molmil-images/mine/5vof) | DesGla-XaS195A Bound to Aptamer 11F7t and Rivaroxaban | Descriptor: | 5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide, CALCIUM ION, Coagulation factor X, ... | Authors: | Krishnaswamy, S, Kumar, S. | Deposit date: | 2017-05-02 | Release date: | 2018-06-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Combination of aptamer and drug for reversible anticoagulation in cardiopulmonary bypass. Nat. Biotechnol., 36, 2018
|
|
5VOE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5voe by Molmil](/molmil-images/mine/5voe) | DesGla-XaS195A Bound to Aptamer 11F7t | Descriptor: | Aptamer 11F7t (36-MER), CALCIUM ION, Coagulation factor X, ... | Authors: | Gunaratne, R, Kumar, S, Frederiksen, J.W, Stayrook, S, Lohrmann, J.L, Perry, K, Chabata, C.V, Thalji, N.K, Ho, M.D, Arepally, G, Camire, R.M, Krishnaswamy, S.K, Sullenger, B.A. | Deposit date: | 2017-05-02 | Release date: | 2018-06-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Combination of aptamer and drug for reversible anticoagulation in cardiopulmonary bypass. Nat. Biotechnol., 36, 2018
|
|