5EGB
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![BU of 5egb by Molmil](/molmil-images/mine/5egb) | Human PRDM9 allele-A ZnF Domain with Associated Recombination Hotspot DNA Sequence II | Descriptor: | DNA (5'-D(*AP*CP*CP*AP*CP*GP*TP*GP*GP*CP*TP*AP*GP*GP*GP*AP*GP*GP*CP*CP*T)-3'), DNA (5'-D(*TP*AP*GP*GP*CP*CP*TP*CP*CP*CP*TP*AP*GP*CP*CP*AP*CP*GP*TP*GP*G)-3'), Histone-lysine N-methyltransferase PRDM9, ... | Authors: | Patel, A, Horton, J.R, Wilson, G.G, Zhang, X, Cheng, X. | Deposit date: | 2015-10-26 | Release date: | 2016-02-17 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.977 Å) | Cite: | Structural basis for human PRDM9 action at recombination hot spots. Genes Dev., 30, 2016
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8BO3
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![BU of 8bo3 by Molmil](/molmil-images/mine/8bo3) | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR Asundexian | Descriptor: | 4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide, CITRIC ACID, Coagulation factor XIa light chain | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | Deposit date: | 2022-11-14 | Release date: | 2023-09-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.841 Å) | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders. J.Med.Chem., 66, 2023
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8BO5
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![BU of 8bo5 by Molmil](/molmil-images/mine/8bo5) | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 3 | Descriptor: | 2-[4-(3-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolo[3,4-b]pyridin-1-yl]-~{N}-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]ethanamide, CITRIC ACID, Coagulation factor XIa light chain, ... | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | Deposit date: | 2022-11-14 | Release date: | 2023-09-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders. J.Med.Chem., 66, 2023
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5EHL
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![BU of 5ehl by Molmil](/molmil-images/mine/5ehl) | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | Descriptor: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea, Dual specificity protein kinase TTK | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | Deposit date: | 2015-10-28 | Release date: | 2016-11-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach To Be Published
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3EL0
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![BU of 3el0 by Molmil](/molmil-images/mine/3el0) | |
8B53
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![BU of 8b53 by Molmil](/molmil-images/mine/8b53) | |
3EG1
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![BU of 3eg1 by Molmil](/molmil-images/mine/3eg1) | |
3ELO
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![BU of 3elo by Molmil](/molmil-images/mine/3elo) | Crystal Structure of Human Pancreatic Prophospholipase A2 | Descriptor: | Phospholipase A2, SULFATE ION | Authors: | Xu, W, Yi, L, Feng, Y, Chen, L, Liu, J. | Deposit date: | 2008-09-22 | Release date: | 2009-04-14 | Last modified: | 2014-02-05 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural insight into the activation mechanism of human pancreatic prophospholipase A2 J.Biol.Chem., 284, 2009
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3EGU
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![BU of 3egu by Molmil](/molmil-images/mine/3egu) | Crystal structure of the N114A mutant of ABL-SH3 domain | Descriptor: | GLYCEROL, Proto-oncogene tyrosine-protein kinase ABL1, SULFATE ION | Authors: | Camara-Artigas, A. | Deposit date: | 2008-09-11 | Release date: | 2009-09-15 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Role of interfacial water molecules in proline-rich ligand recognition by the Src homology 3 domain of Abl. J.Biol.Chem., 285, 2010
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6UX0
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![BU of 6ux0 by Molmil](/molmil-images/mine/6ux0) | Isavuconazole bound complex of Acanthamoeba castellanii CYP51 | Descriptor: | 4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile, FE (III) ION, Obtusifoliol 14alphademethylase, ... | Authors: | Sharma, V, Podust, L.M. | Deposit date: | 2019-11-06 | Release date: | 2020-10-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.93 Å) | Cite: | Domain-Swap Dimerization of Acanthamoeba castellanii CYP51 and a Unique Mechanism of Inactivation by Isavuconazole. Mol.Pharmacol., 98, 2020
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8BO6
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![BU of 8bo6 by Molmil](/molmil-images/mine/8bo6) | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 2 | Descriptor: | (~{E})-~{N}-[[5-(3-azanyl-1~{H}-indazol-6-yl)-4-chloranyl-1~{H}-imidazol-2-yl]methyl]-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enamide, CITRIC ACID, Coagulation factor XIa light chain, ... | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | Deposit date: | 2022-11-14 | Release date: | 2023-09-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders. J.Med.Chem., 66, 2023
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3EMS
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![BU of 3ems by Molmil](/molmil-images/mine/3ems) | Effect of Ariginine on lysozyme | Descriptor: | ARGININE, CHLORIDE ION, Lysozyme C, ... | Authors: | Ito, L, Shiraki, K, Matsuura, T, Yamaguhi, H. | Deposit date: | 2008-09-25 | Release date: | 2008-10-21 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.651 Å) | Cite: | Effect of Ariginine on lysozyme to be published
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5ENA
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![BU of 5ena by Molmil](/molmil-images/mine/5ena) | Xray crystal structure of isotope-labeled human insulin | Descriptor: | Insulin chain A, Insulin chain B | Authors: | Mandal, K, Dhayalan, B, Avital-Shmilovici, M, Tokmakoff, A, Kent, S.B.H. | Deposit date: | 2015-11-09 | Release date: | 2016-01-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Crystallization of Enantiomerically Pure Proteins from Quasi-Racemic Mixtures: Structure Determination by X-Ray Diffraction of Isotope-Labeled Ester Insulin and Human Insulin. Chembiochem, 17, 2016
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8BO7
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![BU of 8bo7 by Molmil](/molmil-images/mine/8bo7) | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 34 | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[[(2~{S})-2-[4-(5-chloranyl-2-cyano-phenyl)-3-methoxy-6-oxidanylidene-2,5-dihydropyridin-1-yl]-3-[(2~{S})-oxan-2-yl]propanoyl]amino]benzoic acid, CITRIC ACID, ... | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | Deposit date: | 2022-11-14 | Release date: | 2023-09-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders. J.Med.Chem., 66, 2023
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3EKP
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![BU of 3ekp by Molmil](/molmil-images/mine/3ekp) | Crystal Structure of the inhibitor Amprenavir (APV) in complex with a multi-drug resistant HIV-1 protease variant (L10I/G48V/I54V/V64I/V82A)Refer: FLAP+ in citation | Descriptor: | ACETATE ION, PHOSPHATE ION, Protease, ... | Authors: | Prabu-Jayabalan, M, King, N.M, Bandaranayake, R.M. | Deposit date: | 2008-09-19 | Release date: | 2009-09-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease. Acs Chem.Biol., 7, 2012
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5ERA
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![BU of 5era by Molmil](/molmil-images/mine/5era) | |
6UPI
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![BU of 6upi by Molmil](/molmil-images/mine/6upi) | Crystal structure of Mycobacterium tuberculosis CYP121 bound with a hydroxylated intermediate of cYF-4-OMe | Descriptor: | (3S,6S)-3-{[4-(hydroxymethoxy)phenyl]methyl}-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Nguyen, R.C.D, Yang, Y, Liu, A. | Deposit date: | 2019-10-17 | Release date: | 2020-04-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.808 Å) | Cite: | Substrate-Assisted Hydroxylation and O-Demethylation in the Peroxidase-like Cytochrome P450 Enzyme CYP121 Acs Catalysis, 10, 2020
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3EQG
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![BU of 3eqg by Molmil](/molmil-images/mine/3eqg) | |
3EL3
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![BU of 3el3 by Molmil](/molmil-images/mine/3el3) | Distinct Monooxygenase and Farnesene Synthase Active Sites in Cytochrome P450 170A1 | Descriptor: | (3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulene, PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 | Authors: | Zhao, B, Waterman, M.R. | Deposit date: | 2008-09-19 | Release date: | 2009-09-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Crystal structure of albaflavenone monooxygenase containing a moonlighting terpene synthase active site J.Biol.Chem., 284, 2009
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5ERP
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![BU of 5erp by Molmil](/molmil-images/mine/5erp) | Crystal structure of human Desmocollin-2 ectodomain fragment EC2-5 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Harrison, O.J, Brasch, J, Shapiro, L. | Deposit date: | 2015-11-14 | Release date: | 2016-06-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural basis of adhesive binding by desmocollins and desmogleins. Proc.Natl.Acad.Sci.USA, 113, 2016
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3EM3
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![BU of 3em3 by Molmil](/molmil-images/mine/3em3) | |
6GUK
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![BU of 6guk by Molmil](/molmil-images/mine/6guk) | CDK2 in complex with CGP74514A | Descriptor: | Cyclin-dependent kinase 2, ~{N}2-[(1~{R},2~{S})-2-azanylcyclohexyl]-~{N}6-(3-chlorophenyl)-9-ethyl-purine-2,6-diamine | Authors: | Wood, D.J, Korolchuk, S, Tatum, N.J, Wang, L.Z, Endicott, J.A, Noble, M.E.M, Martin, M.P. | Deposit date: | 2018-06-19 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition. Cell Chem Biol, 26, 2019
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3ENM
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![BU of 3enm by Molmil](/molmil-images/mine/3enm) | The structure of the MAP2K MEK6 reveals an autoinhibitory dimer | Descriptor: | 1,2-ETHANEDIOL, Dual specificity mitogen-activated protein kinase kinase 6, GLYCEROL, ... | Authors: | Min, X, Akella, R, He, H, Humphreys, J.M, Tsutakawa, S, Lee, S.-J, Tainer, J.A, Cobb, M.H, Goldsmith, E.J. | Deposit date: | 2008-09-25 | Release date: | 2009-03-03 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | The structure of the MAP2K MEK6 reveals an autoinhibitory dimer Structure, 17, 2009
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5EEQ
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![BU of 5eeq by Molmil](/molmil-images/mine/5eeq) | Grb7 SH2 with the G7-B1 bicyclic peptide inhibitor | Descriptor: | Bicyclic Peptide Inhibitor, Growth factor receptor-bound protein 7, PHOSPHATE ION | Authors: | Ambaye, N.D, Watson, G.M, Wilce, M.C.J, Wilce, G.M. | Deposit date: | 2015-10-23 | Release date: | 2016-06-15 | Last modified: | 2024-04-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Unexpected involvement of staple leads to redesign of selective bicyclic peptide inhibitor of Grb7. Sci Rep, 6, 2016
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8BNQ
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![BU of 8bnq by Molmil](/molmil-images/mine/8bnq) | |