1XDG
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![BU of 1xdg by Molmil](/molmil-images/mine/1xdg) | X-ray structure of LFA-1 I-domain in complex with LFA878 at 2.1A resolution | Descriptor: | (1S,3R,8AS)-8-(2-{(4S,6S)-3-(4-HYDROXY-3-METHOXYBENZYL)-4-[2-(METHYLAMINO)-2-OXOETHYL]-2-OXO-1,3-OXAZINAN-6-YL}ETHYL)-3 ,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL (2R)-2-METHYLBUTANOATE, Integrin alpha-L, MAGNESIUM ION | Authors: | Weitz-Schmidt, G, Welzenbach, K, Dawson, J, Kallen, J. | Deposit date: | 2004-09-06 | Release date: | 2004-09-21 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Improved lymphocyte function-associated antigen-1 (LFA-1) inhibition by statin derivatives: molecular basis determined by x-ray analysis and monitoring of LFA-1 conformational changes in vitro and ex vivo J.Biol.Chem., 279, 2004
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1XDD
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![BU of 1xdd by Molmil](/molmil-images/mine/1xdd) | X-ray structure of LFA-1 I-domain in complex with LFA703 at 2.2A resolution | Descriptor: | 8-[2-((2S)-4-HYDROXY-1-{[5-(HYDROXYMETHYL)-6-METHOXY-2-NAPHTHYL]METHYL}-6-OXOPIPERIDIN-2-YL)ETHYL]-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL 2-METHYLBUTANOATE, Integrin alpha-L, MAGNESIUM ION | Authors: | Weitz-Schmidt, G, Welzenbach, K, Dawson, J, Kallen, J. | Deposit date: | 2004-09-06 | Release date: | 2004-09-21 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Improved lymphocyte function-associated antigen-1 (LFA-1) inhibition by statin derivatives: molecular basis determined by x-ray analysis and monitoring of LFA-1 conformational changes in vitro and ex vivo J.Biol.Chem., 279, 2004
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6GCX
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![BU of 6gcx by Molmil](/molmil-images/mine/6gcx) | Focal Adhesion Kinase catalytic domain in complex with irreversible inhibitor | Descriptor: | 2-[[2-[[4-[[[3,4-bis(oxidanylidene)-2-[2-(propanoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]phenyl]amino]-5-chloranyl-pyrimidin-4-yl]amino]-~{N}-methyl-benzamide, Focal adhesion kinase 1, SULFATE ION | Authors: | Yen-Pon, E, Li, B, Acebron-Garcia de Eulate, M, Tomkiewicz-Raulet, C, Dawson, J, Lietha, D, Frame, M.C, Coumoul, X, Garbay, C, Etheve-Quelquejeu, M, Chen, H. | Deposit date: | 2018-04-19 | Release date: | 2019-05-01 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.553 Å) | Cite: | Structure-Based Design, Synthesis, and Characterization of the First Irreversible Inhibitor of Focal Adhesion Kinase. Acs Chem.Biol., 13, 2018
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6GCR
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![BU of 6gcr by Molmil](/molmil-images/mine/6gcr) | Focal Adhesion Kinase catalytic domain in complex with irreversible inhibitor | Descriptor: | 2-[[2-[[4-[[[3,4-bis(oxidanylidene)-2-[2-(propanoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]phenyl]amino]-5-chloranyl-pyrimidin-4-yl]amino]-~{N}-methyl-benzamide, Focal adhesion kinase 1 | Authors: | Yen-Pon, E, Li, B, Acebron-Garcia de Eulate, M, Tomkiewicz-Raulet, C, Dawson, J, Lietha, D, Frame, M.C, Coumoul, X, Garbay, C, Etheve-Quelquejeu, M, Chen, H. | Deposit date: | 2018-04-19 | Release date: | 2019-05-01 | Last modified: | 2019-10-02 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Based Design, Synthesis, and Characterization of the First Irreversible Inhibitor of Focal Adhesion Kinase. Acs Chem.Biol., 13, 2018
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6GCW
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![BU of 6gcw by Molmil](/molmil-images/mine/6gcw) | Focal Adhesion Kinase catalytic domain in complex with irreversible inhibitor | Descriptor: | 2-[[5-chloranyl-2-[[4-[[[1-[2-(propanoylamino)ethyl]-1,2,3-triazol-4-yl]methylamino]methyl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide, Focal adhesion kinase 1, SULFATE ION | Authors: | Yen-Pon, E, Li, B, Acebron-Garcia-de-Eulate, M, Tomkiewicz-Raulet, C, Dawson, J, Lietha, D, Frame, M.C, Coumoul, X, Garbay, C, Etheve-Quelquejeu, M, Chen, H. | Deposit date: | 2018-04-19 | Release date: | 2019-05-01 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Design, Synthesis, and Characterization of the First Irreversible Inhibitor of Focal Adhesion Kinase. Acs Chem.Biol., 13, 2018
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6ENC
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![BU of 6enc by Molmil](/molmil-images/mine/6enc) | LTA4 hydrolase in complex with Compound11 | Descriptor: | 1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxylic acid, ACETATE ION, IMIDAZOLE, ... | Authors: | Srinivas, H. | Deposit date: | 2017-10-04 | Release date: | 2017-12-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Feasibility and physiological relevance of designing highly potent aminopeptidase-sparing leukotriene A4 hydrolase inhibitors. Sci Rep, 7, 2017
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6END
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![BU of 6end by Molmil](/molmil-images/mine/6end) | LTA4 hydrolase in complex with Compound15 | Descriptor: | 4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)benzaldehyde, ACETATE ION, IMIDAZOLE, ... | Authors: | Srinivas, H. | Deposit date: | 2017-10-04 | Release date: | 2017-12-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Feasibility and physiological relevance of designing highly potent aminopeptidase-sparing leukotriene A4 hydrolase inhibitors. Sci Rep, 7, 2017
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3HHA
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![BU of 3hha by Molmil](/molmil-images/mine/3hha) | Crystal structure of cathepsin L in complex with AZ12878478 | Descriptor: | ACETATE ION, Cathepsin L1, GLYCEROL, ... | Authors: | Asaad, N, Bethel, P.A, Coulson, M.D, Dawson, J, Ford, S.J, Gerhardt, S, Grist, M, Hamlin, G.A, James, M.J, Jones, E.V, Karoutchi, G.I, Kenny, P.W, Morley, A.D, Oldham, K, Rankine, N, Ryan, D, Wells, S.L, Wood, L, Augustin, M, Krapp, S, Simader, H, Steinbacher, S. | Deposit date: | 2009-05-15 | Release date: | 2009-06-23 | Last modified: | 2021-10-13 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Dipeptidyl nitrile inhibitors of Cathepsin L. Bioorg.Med.Chem.Lett., 19, 2009
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3M2W
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![BU of 3m2w by Molmil](/molmil-images/mine/3m2w) | Crystal structure of MAPKAK kinase 2 (MK2) complexed with a spiroazetidine-tetracyclic ATP site inhibitor | Descriptor: | 2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospiro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin]-7'(5'H)-one, MAGNESIUM ION, MAP kinase-activated protein kinase 2 | Authors: | Kroemer, M, Revesz, L, Be, C, Izaac, A, Huppertz, C, Schlapbach, A, Scheufler, C. | Deposit date: | 2010-03-08 | Release date: | 2010-07-28 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | In vivo and in vitro SAR of tetracyclic MAPKAP-K2 (MK2) inhibitors. Part II. Bioorg.Med.Chem.Lett., 20, 2010
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3O89
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![BU of 3o89 by Molmil](/molmil-images/mine/3o89) | Crystal Structure of Sperm Whale Myoglobin G65T | Descriptor: | Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | Authors: | Huang, X, Lovelace, L, Lebioda, L. | Deposit date: | 2010-08-02 | Release date: | 2011-12-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Investigations of Structural Factors that Influence the Mechanism of Halophenol Dehalogenation using 'Peroxidase-Like' Myoglobin mutants and 'Myoglobin-Like' Amphitrite ornata Dehaloperoxidase Mutants TO BE PUBLISHED
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6Q7A
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![BU of 6q7a by Molmil](/molmil-images/mine/6q7a) | |
6Q6O
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![BU of 6q6o by Molmil](/molmil-images/mine/6q6o) | |
6Q7H
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![BU of 6q7h by Molmil](/molmil-images/mine/6q7h) | |
6Q6M
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![BU of 6q6m by Molmil](/molmil-images/mine/6q6m) | |
5M96
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![BU of 5m96 by Molmil](/molmil-images/mine/5m96) | |
6G05
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![BU of 6g05 by Molmil](/molmil-images/mine/6g05) | RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-2" AND RIP140 PEPTIDE AT 1.90A | Descriptor: | 2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide, Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1 | Authors: | Kallen, J. | Deposit date: | 2018-03-16 | Release date: | 2018-07-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model. J. Med. Chem., 61, 2018
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6G07
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![BU of 6g07 by Molmil](/molmil-images/mine/6g07) | RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-9" AND RIP140 PEPTIDE AT 1.66A | Descriptor: | Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1, ~{N}-[5-chloranyl-6-[(1~{S})-1-phenylethoxy]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)ethanamide | Authors: | Kallen, J. | Deposit date: | 2018-03-16 | Release date: | 2018-07-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model. J. Med. Chem., 61, 2018
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3GWT
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![BU of 3gwt by Molmil](/molmil-images/mine/3gwt) | |
6FZU
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![BU of 6fzu by Molmil](/molmil-images/mine/6fzu) | |
3D3P
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![BU of 3d3p by Molmil](/molmil-images/mine/3d3p) | |
8RI2
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![BU of 8ri2 by Molmil](/molmil-images/mine/8ri2) | Crystal structure of NLRP3 in complex with inhibitor NP3-562 | Descriptor: | 2-[4-chloranyl-9-oxidanylidene-12-(2-oxidanylpropan-2-yl)-5-thia-1,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),3,7,11-tetraen-10-yl]-~{N}-[(3~{R})-1-methylpiperidin-3-yl]ethanamide, ADENOSINE-5'-DIPHOSPHATE, NACHT, ... | Authors: | Dekker, C. | Deposit date: | 2023-12-18 | Release date: | 2024-01-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of Potent, Orally Bioavailable, Tricyclic NLRP3 Inhibitors. J.Med.Chem., 67, 2024
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6ENB
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![BU of 6enb by Molmil](/molmil-images/mine/6enb) | LTA4 hydrolase (E297Q) mutant in complex with Pro-Gly-Pro peptide | Descriptor: | ACETATE ION, IMIDAZOLE, Leukotriene A-4 hydrolase, ... | Authors: | Srinivas, H. | Deposit date: | 2017-10-04 | Release date: | 2017-12-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Feasibility and physiological relevance of designing highly potent aminopeptidase-sparing leukotriene A4 hydrolase inhibitors. Sci Rep, 7, 2017
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7AV1
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![BU of 7av1 by Molmil](/molmil-images/mine/7av1) | LTA4 hydrolase in complex with fragment2 | Descriptor: | 2-[5-(4-methoxyphenyl)-1,2,3,4-tetrazol-2-yl]ethanamine, ACETATE ION, IMIDAZOLE, ... | Authors: | Srinivas, H. | Deposit date: | 2020-11-03 | Release date: | 2021-02-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of LYS006, a Potent and Highly Selective Inhibitor of Leukotriene A 4 Hydrolase. J.Med.Chem., 64, 2021
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7AUZ
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![BU of 7auz by Molmil](/molmil-images/mine/7auz) | LTA4 hydrolase in complex with compound LYS006 | Descriptor: | (3~{S})-3-azanyl-4-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]butanoic acid, ACETATE ION, IMIDAZOLE, ... | Authors: | Srinivas, H. | Deposit date: | 2020-11-03 | Release date: | 2021-02-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of LYS006, a Potent and Highly Selective Inhibitor of Leukotriene A 4 Hydrolase. J.Med.Chem., 64, 2021
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7AV0
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![BU of 7av0 by Molmil](/molmil-images/mine/7av0) | LTA4 hydrolase in complex with compound R(13) | Descriptor: | (3~{R})-3-azanyl-4-[5-[4-(4-chloranylphenoxy)phenyl]-1,2,3,4-tetrazol-2-yl]butanoic acid, ACETATE ION, IMIDAZOLE, ... | Authors: | Srinivas, H. | Deposit date: | 2020-11-03 | Release date: | 2021-02-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of LYS006, a Potent and Highly Selective Inhibitor of Leukotriene A 4 Hydrolase. J.Med.Chem., 64, 2021
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