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: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A Novel, Nonpeptidic, Orally Active Bivalent Inhibitor of Human beta-Tryptase.
Pharmacology, 102, 2018
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
4MC6
 | | HIV protease in complex with SA499 | | Descriptor: | 1,2-ETHANEDIOL, 1-tert-butyl-3-{(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}urea, CHLORIDE ION, ... | | Authors: | Ganguly, A.K, Alluri, S.S, Wang, C, Antropow, A, White, A, Caroccia, D, Biswas, D, Kang, E, Zhang, L, Carroll, S.S, Burlein, C, Munshi, V, Orth, P, Strickland, C. | | Deposit date: | 2013-08-21 | | Release date: | 2014-04-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis
Tetrahedron, 2014
|
|
4MC1
 | | HIV protease in complex with SA526P | | Descriptor: | (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4S)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate, CHLORIDE ION, Protease | | Authors: | Ganguly, A.K, Alluri, S.S, Wang, C, Antropow, A, White, A, Caroccia, D, Biswas, D, Kang, E, Zhang, L, Carroll, S.S, Burlein, C, Munshi, V, Orth, P, Strickland, C. | | Deposit date: | 2013-08-21 | | Release date: | 2014-04-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis
Tetrahedron, 2014
|
|
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
|
|
7M7X
 | |
5WGC
 | | propionyl-DpsC in complex with oxetane-bearing probe | | Descriptor: | (3-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}oxetan-3-yl)acetic acid, Daunorubicin-doxorubicin polyketide synthase | | Authors: | Milligan, J.C, Ellis, B.D, White, A.R, Vanderwal, C.D, Tsai, S.C. | | Deposit date: | 2017-07-13 | | Release date: | 2018-04-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | An Oxetane-Based Polyketide Surrogate To Probe Substrate Binding in a Polyketide Synthase.
J. Am. Chem. Soc., 140, 2018
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.609 Å) | | Cite: | Structure Determination of Mycobacterium tuberculosis Serine Protease Hip1 (Rv2224c).
Biochemistry, 56, 2017
|
|
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
|
|
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
|
|
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
|
|
