4MPU
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![BU of 4mpu by Molmil](/molmil-images/mine/4mpu) | Human beta-tryptase co-crystal structure with (6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide | Descriptor: | (6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, SULFATE ION, ... | Authors: | White, A, Stein, A.J, Suto, R.K. | Deposit date: | 2013-09-13 | Release date: | 2015-03-18 | Last modified: | 2019-09-25 | Method: | X-RAY DIFFRACTION (1.649 Å) | Cite: | Target-Directed Self-Assembly of Homodimeric Drugs Against beta-Tryptase. Acs Med.Chem.Lett., 9, 2018
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4MPV
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![BU of 4mpv by Molmil](/molmil-images/mine/4mpv) | Human beta-tryptase co-crystal structure with (2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide | Descriptor: | (2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | Authors: | White, A, Stein, A.J, Suto, R. | Deposit date: | 2013-09-13 | Release date: | 2015-03-18 | Last modified: | 2019-09-25 | Method: | X-RAY DIFFRACTION (2.305 Å) | Cite: | Target-Directed Self-Assembly of Homodimeric Drugs Against beta-Tryptase. Acs Med.Chem.Lett., 9, 2018
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4MPW
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![BU of 4mpw by Molmil](/molmil-images/mine/4mpw) | Human beta-tryptase co-crystal structure with [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzofuran-3,5-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone) | Descriptor: | ACETATE ION, CHLORIDE ION, TRIETHYLENE GLYCOL, ... | Authors: | White, A, Stein, A.J, Suto, R. | Deposit date: | 2013-09-13 | Release date: | 2015-03-18 | Last modified: | 2019-09-25 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A Novel, Nonpeptidic, Orally Active Bivalent Inhibitor of Human beta-Tryptase. Pharmacology, 102, 2018
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4MPX
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![BU of 4mpx by Molmil](/molmil-images/mine/4mpx) | Human beta-tryptase co-crystal structure with [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzothiene-4,2-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone) | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, SULFATE ION, ... | Authors: | White, A, Stein, A.J, Suto, R. | Deposit date: | 2013-09-13 | Release date: | 2015-03-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Target-directed self-assembly of homodimeric drugs To be Published
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4MQA
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![BU of 4mqa by Molmil](/molmil-images/mine/4mqa) | Human beta-tryptase co-crystal structure with {(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone) | Descriptor: | SULFATE ION, TETRAETHYLENE GLYCOL, Tryptase alpha/beta-1, ... | Authors: | White, A, Lakshminarasimhan, D, Suto, R. | Deposit date: | 2013-09-16 | Release date: | 2015-03-18 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Target-directed self-assembly of homodimeric drugs To be Published
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6HKR
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![BU of 6hkr by Molmil](/molmil-images/mine/6hkr) | Human Cellular Retinoic Acid Binding Protein II (CRABPII) with bound synthetic retinoid DC271. | Descriptor: | 1,2-ETHANEDIOL, 4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid, Cellular retinoic acid-binding protein 2, ... | Authors: | Tomlinson, C, Chisholm, D, Whiting, A, Pohl, E. | Deposit date: | 2018-09-07 | Release date: | 2018-11-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Novel Fluorescence Competition Assay for Retinoic Acid Binding Proteins. ACS Med Chem Lett, 9, 2018
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5OGB
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![BU of 5ogb by Molmil](/molmil-images/mine/5ogb) | Human Cellular Retinoic Acid Binding Protein II (CRABPII) with bound synthetic retinoid DC360. | Descriptor: | 4-[2-(4,4-dimethyl-1-propan-2-yl-quinolin-6-yl)ethynyl]benzoic acid, Cellular retinoic acid-binding protein 2 | Authors: | Chisholm, D, Tomlinson, C, Whiting, A, Pohl, E. | Deposit date: | 2017-07-12 | Release date: | 2018-10-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fluorescent Retinoic Acid Analogues as Probes for Biochemical and Intracellular Characterization of Retinoid Signaling Pathways. Acs Chem.Biol., 14, 2019
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4AQJ
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![BU of 4aqj by Molmil](/molmil-images/mine/4aqj) | Structure of human S100A7 D24G bound to zinc and calcium | Descriptor: | CALCIUM ION, CHLORIDE ION, PROTEIN S100-A7, ... | Authors: | Murray, J.I, Tonkin, M.L, Whiting, A.L, Peng, F, Farnell, B, Hof, F, Boulanger, M.J. | Deposit date: | 2012-04-17 | Release date: | 2012-10-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural Characterization of S100A15 Reveals a Novel Zinc Coordination Site Among S100 Proteins and Altered Surface Chemistry with Functional Implications for Receptor Binding. Bmc Struct.Biol., 12, 2012
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4AQI
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![BU of 4aqi by Molmil](/molmil-images/mine/4aqi) | Structure of human S100A15 bound to zinc and calcium | Descriptor: | CALCIUM ION, CHLORIDE ION, PROTEIN S100-A7A, ... | Authors: | Murray, J.I, Tonkin, M.L, Whiting, A.L, Peng, F, Farnell, B, Hof, F, Boulanger, M.J. | Deposit date: | 2012-04-17 | Release date: | 2012-10-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural Characterization of S100A15 Reveals a Novel Zinc Coordination Site Among S100 Proteins and Altered Surface Chemistry with Functional Implications for Receptor Binding. Bmc Struct.Biol., 12, 2012
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7M7C
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![BU of 7m7c by Molmil](/molmil-images/mine/7m7c) | Crystal Structure of Hip1 (Rv2224c) mutant - T466A/S228DHA (dehydroalanine) | Descriptor: | Carboxylesterase A | Authors: | Naffin-Olivos, J.L, Daab, A, Goldfarb, N.E, Doran, M.H, Baikovitz, J, Liu, D, Sun, S, White, A, Dunn, B.M, Rengarajan, J, Petsko, G.A, Ringe, D. | Deposit date: | 2021-03-27 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Inhibitors and Inactivators of Mycobacterium tuberculosis serine protease Hip1 (Rv2224c) To Be Published
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7M7X
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2YEX
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![BU of 2yex by Molmil](/molmil-images/mine/2yex) | Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors | Descriptor: | 5-METHYL-8-(1H-PYRROL-2-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, GLYCEROL, SERINE/THREONINE-PROTEIN KINASE CHK1, ... | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Vallentine, A, White, A. | Deposit date: | 2011-03-31 | Release date: | 2012-03-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Synthesis and Evaluation of Triazolones as Checkpoint Kinase 1 Inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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4YH4
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![BU of 4yh4 by Molmil](/molmil-images/mine/4yh4) | Crystal structure of human BRD4(1) in complex with 4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one (compound 19d) | Descriptor: | 4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one, Bromodomain-containing protein 4, GLYCEROL, ... | Authors: | Lakshminarasimhan, D, White, A, Suto, R.K. | Deposit date: | 2015-02-26 | Release date: | 2016-01-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Discovery of a new chemical series of BRD4(1) inhibitors using protein-ligand docking and structure-guided design. Bioorg.Med.Chem.Lett., 25, 2015
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7TV9
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![BU of 7tv9 by Molmil](/molmil-images/mine/7tv9) | HUMAN COMPLEMENT COMPONENT C3B IN COMPLEX WITH APL-1030 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, APL-1030 Nanofitin, Complement C3 beta chain, ... | Authors: | Fontano, E, Nadupalli, A, Lakshminarasimhan, D, White, A, Garlish, J, Cinier, M, Chevrel, A, Perrocheau, A, Eyerman, D, Orme, M, Kitten, O, Scheibler, L. | Deposit date: | 2022-02-04 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Discovery of APL-1030, a Novel, High-Affinity Nanofitin Inhibitor of C3-Mediated Complement Activation. Biomolecules, 12, 2022
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6NBF
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![BU of 6nbf by Molmil](/molmil-images/mine/6nbf) | Cryo-EM structure of parathyroid hormone receptor type 1 in complex with a long-acting parathyroid hormone analog and G protein | Descriptor: | CHOLESTEROL, Gs protein alpha subunit, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Zhao, L.-H, Ma, S, Sutkeviciute, I, Shen, D.-D, Zhou, X.E, de Waal, P.P, Li, C.-Y, Kang, Y, Clark, L.J, Jean-Alphonse, F.G, White, A.D, Xiao, K, Yang, D, Jiang, Y, Watanabe, T, Gardella, T.J, Melcher, K, Wang, M.-W, Vilardaga, J.-P, Xu, H.E, Zhang, Y. | Deposit date: | 2018-12-07 | Release date: | 2019-04-17 | Last modified: | 2019-12-18 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structure and dynamics of the active human parathyroid hormone receptor-1. Science, 364, 2019
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6NBI
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![BU of 6nbi by Molmil](/molmil-images/mine/6nbi) | Cryo-EM structure of parathyroid hormone receptor type 1 in complex with a long-acting parathyroid hormone analog and G protein | Descriptor: | CHOLESTEROL, Gs protein alpha subunit, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Zhao, L.-H, Ma, S, Sutkeviciute, I, Shen, D.-D, Zhou, X.E, de Waal, P.P, Li, C.-Y, Kang, Y, Clark, L.J, Jean-Alphonse, F.G, White, A.D, Xiao, K, Yang, D, Jiang, Y, Watanabe, T, Gardella, T.J, Melcher, K, Wang, M.-W, Vilardaga, J.-P, Xu, H.E, Zhang, Y. | Deposit date: | 2018-12-07 | Release date: | 2019-04-17 | Last modified: | 2019-12-18 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Structure and dynamics of the active human parathyroid hormone receptor-1. Science, 364, 2019
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6NBH
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![BU of 6nbh by Molmil](/molmil-images/mine/6nbh) | Cryo-EM structure of parathyroid hormone receptor type 1 in complex with a long-acting parathyroid hormone analog and G protein | Descriptor: | CHOLESTEROL, Gs protein alpha subunit, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Zhao, L.-H, Ma, S, Sutkeviciute, I, Shen, D.-D, Zhou, X.E, de Waal, P.P, Li, C.-Y, Kang, Y, Clark, L.J, Jean-Alphonse, F.G, White, A.D, Xiao, K, Yang, D, Jiang, Y, Watanabe, T, Gardella, T.J, Melcher, K, Wang, M.-W, Vilardaga, J.-P, Xu, H.E, Zhang, Y. | Deposit date: | 2018-12-07 | Release date: | 2019-04-17 | Last modified: | 2019-12-18 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Structure and dynamics of the active human parathyroid hormone receptor-1. Science, 364, 2019
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2R9M
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![BU of 2r9m by Molmil](/molmil-images/mine/2r9m) | Cathepsin S complexed with Compound 15 | Descriptor: | Cathepsin S, N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide | Authors: | Ward, Y.D, Emmanuel, M.J, Thomson, D.S, Liu, W, Bekkali, Y, Frye, L.L, Girardot, M, Morwick, T, Young, E.R.R, Zindell, R, Hrapchak, M, DeTuri, M, White, A, Crane, K.M, White, D.M, Wang, Y, Hao, M.-H, Grygon, C.A, Labadia, M.E, Wildeson, J, Freeman, D, Nelson, R, Capolino, A, Peterson, J.D, Raymond, E.L, Brown, M.L, Spero, D.M. | Deposit date: | 2007-09-13 | Release date: | 2007-12-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Design and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation To be Published
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2R9O
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![BU of 2r9o by Molmil](/molmil-images/mine/2r9o) | Cathepsin S complexed with Compound 8 | Descriptor: | Cathepsin S, N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide | Authors: | Ward, Y.D, Emmanuel, M.J, Thomson, D.S, Liu, W, Bekkali, Y, Frye, L.L, Girardot, M, Morwick, T, Young, E.R.R, Zindell, R, Hrapchak, M, DeTuri, M, White, A, Crane, K.M, White, D.M, Wang, Y, Hao, M.-H, Grygon, C.A, Labadia, M.E, Wildeson, J, Freeman, D, Nelson, R, Capolino, A, Peterson, J.D, Raymond, E.L, Brown, M.L, Spero, D.M. | Deposit date: | 2007-09-13 | Release date: | 2007-12-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation to be published
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2R9N
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![BU of 2r9n by Molmil](/molmil-images/mine/2r9n) | Cathepsin S complexed with Compound 26 | Descriptor: | Cathepsin S, N-[(1S)-2-{[(3S)-1-benzyl-3-cyanopyrrolidin-3-yl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide | Authors: | Ward, Y.D, Emmanuel, M.J, Thomson, D.S, Liu, W, Bekkali, Y, Frye, L.L, Girardot, M, Morwick, T, Young, E.R.R, Zindell, R, Hrapchak, M, DeTuri, M, White, A, Crane, K.M, White, D.M, Wang, Y, Hao, M.-H, Grygon, C.A, Labadia, M.E, Wildeson, J, Freeman, D, Nelson, R, Capolino, A, Peterson, J.D, Raymond, E.L, Brown, M.L, Spero, D.M. | Deposit date: | 2007-09-13 | Release date: | 2007-12-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation to be published
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5UGQ
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![BU of 5ugq by Molmil](/molmil-images/mine/5ugq) | Crystal Structure of Hip1 (Rv2224c) | Descriptor: | Carboxylesterase A | Authors: | Naffin-Olivos, J.L, Daab, A, White, A, Goldfarb, N, Milne, A.C, Liu, D, Dunn, B.M, Rengarajan, J, Petsko, G.A, Ringe, D. | Deposit date: | 2017-01-09 | Release date: | 2017-04-12 | Last modified: | 2019-12-11 | Method: | X-RAY DIFFRACTION (2.609 Å) | Cite: | Structure Determination of Mycobacterium tuberculosis Serine Protease Hip1 (Rv2224c). Biochemistry, 56, 2017
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5UOH
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![BU of 5uoh by Molmil](/molmil-images/mine/5uoh) | Crystal Structure of Hip1 (Rv2224c) T466A mutant | Descriptor: | Carboxylesterase A | Authors: | Naffin-Olivos, J.L, Daab, A, White, A, Goldfarb, N, Milne, A.C, Liu, D, Baikovitz, J, Dunn, B.M, Rengarajan, J, Petsko, G.A, Ringe, D. | Deposit date: | 2017-01-31 | Release date: | 2017-04-12 | Last modified: | 2019-12-11 | Method: | X-RAY DIFFRACTION (2.609 Å) | Cite: | Structure Determination of Mycobacterium tuberculosis Serine Protease Hip1 (Rv2224c). Biochemistry, 56, 2017
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6BVY
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![BU of 6bvy by Molmil](/molmil-images/mine/6bvy) | SFTI-HFRW-4 | Descriptor: | Trypsin inhibitor 1 HFRW-4 | Authors: | Schroeder, C.I, White, A. | Deposit date: | 2017-12-14 | Release date: | 2018-04-18 | Last modified: | 2023-11-15 | Method: | SOLUTION NMR | Cite: | Development of Novel Melanocortin Receptor Agonists Based on the Cyclic Peptide Framework of Sunflower Trypsin Inhibitor-1. J. Med. Chem., 61, 2018
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5UNO
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![BU of 5uno by Molmil](/molmil-images/mine/5uno) | Crystal Structure of Hip1 (Rv2224c) | Descriptor: | Carboxylesterase A | Authors: | Naffin-Olivos, J.L, Daab, A, White, A, Goldfarb, N, Milne, A.C, Liu, D, Dunn, B.M, Rengarajan, J, Petsko, G.A, Ringe, D. | Deposit date: | 2017-01-31 | Release date: | 2017-04-12 | Last modified: | 2019-12-11 | Method: | X-RAY DIFFRACTION (2.603 Å) | Cite: | Structure Determination of Mycobacterium tuberculosis Serine Protease Hip1 (Rv2224c). Biochemistry, 56, 2017
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5VZ3
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![BU of 5vz3 by Molmil](/molmil-images/mine/5vz3) | |