6ERV
 
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5WHW
 | | Using sound pulses to solve the crystal harvesting bottleneck | | Descriptor: | 1,2-ETHANEDIOL, BICINE, CALCIUM ION, ... | | Authors: | Soares, A.S, Brennan, H.M, Natarajan, R, McCarthy, L, Leroy, L. | | Deposit date: | 2017-07-18 | | Release date: | 2017-08-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Using sound pulses to solve the crystal-harvesting bottleneck.
Acta Crystallogr D Struct Biol, 74, 2018
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6B0R
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5WI6
 | | Human beta-1 tryptase mutant Ile99Cys | | Descriptor: | L-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino}-1-[(1S)-2-chloro-1-hydroxyethyl]butyl}glycinamide, SULFATE ION, Tryptase alpha/beta-1 | | Authors: | Eigenbrot, C, Maun, H.R. | | Deposit date: | 2017-07-18 | | Release date: | 2018-04-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Dual functionality of beta-tryptase protomers as both proteases and cofactors in the active tetramer.
J. Biol. Chem., 293, 2018
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6B1I
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6EAU
 | | Crystallographic structure of the octapeptide derived from the BTCI inhibitor bound to beta-trypsin in space group P 21 21 21. | | Descriptor: | CALCIUM ION, CYS-THR-LYS-SER-ILE-PRO-PRO-CYS, Cationic trypsin, ... | | Authors: | Fernandes, J.C, Valadares, N.F, Freitas, S.M, Barbosa, J.A.R.G. | | Deposit date: | 2018-08-03 | | Release date: | 2019-08-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Crystallographic structure of the octapeptide derived from the BTCI inhibitor bound to beta-trypsin in space group P 21 21 21.
To Be Published
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6BFP
 | | Bovine trypsin bound to potent inhibitor | | Descriptor: | 3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid, CALCIUM ION, Cationic trypsin | | Authors: | Partridge, J.R, Choy, R.M. | | Deposit date: | 2017-10-26 | | Release date: | 2018-10-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.292 Å) | | Cite: | Structures of full-length plasma kallikrein bound to highly specific inhibitors describe a new mode of targeted inhibition.
J.Struct.Biol., 206, 2019
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6JSN
 | | Crystal Structure of BACE1 in complex with N-{3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9lambda6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2019-04-08 | | Release date: | 2019-08-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2.
J.Med.Chem., 62, 2019
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5WJH
 | | Using sound pulses to solve the crystal harvesting bottleneck | | Descriptor: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, CALCIUM ION, Proteinase K | | Authors: | Soares, A.S, Brennan, H.M, McCarthy, L, Leroy, L. | | Deposit date: | 2017-07-22 | | Release date: | 2017-08-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Using sound pulses to solve the crystal-harvesting bottleneck.
Acta Crystallogr D Struct Biol, 74, 2018
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4PYV
 | | Crystal structure of renin in complex with compound4 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Renin, ... | | Authors: | Ostermann, N, Zink, F. | | Deposit date: | 2014-03-28 | | Release date: | 2014-10-08 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structure-based design of substituted piperidines as a new class of highly efficacious oral direct Renin inhibitors.
ACS Med Chem Lett, 5, 2014
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6EOF
 | | Crystal structure of AMPylated GRP78 in ADP state | | Descriptor: | 78 kDa glucose-regulated protein, ADENOSINE MONOPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Yan, Y, Preissler, S, Read, R.J, Ron, D. | | Deposit date: | 2017-10-09 | | Release date: | 2017-11-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | AMPylation targets the rate-limiting step of BiP's ATPase cycle for its functional inactivation.
Elife, 6, 2017
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6B2P
 | | Dual Inhibition of the Essential Protein Kinases A and B in Mycobacterium tuberculosis | | Descriptor: | 5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide, Serine/threonine-protein kinase PknB | | Authors: | Zuccola, H.J. | | Deposit date: | 2017-09-20 | | Release date: | 2018-02-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Mtb PKNA/PKNB Dual Inhibition Provides Selectivity Advantages for Inhibitor Design To Minimize Host Kinase Interactions.
ACS Med Chem Lett, 8, 2017
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7DD1
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5WJM
 | | Crystal Structure of Mouse Cadherin-23 EC17-18 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, Cadherin-23, ... | | Authors: | De-la-Torre, P, Sotomayor, M. | | Deposit date: | 2017-07-23 | | Release date: | 2018-07-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Zooming in on Cadherin-23: Structural Diversity and Potential Mechanisms of Inherited Deafness.
Structure, 26, 2018
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6B38
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6B3G
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6ERT
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7U4G
 | | Neuraminidase from influenza virus A/Shandong/9/1993(H3N2) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Neuraminidase, ... | | Authors: | Lei, R, Hernandez Garcia, A. | | Deposit date: | 2022-02-28 | | Release date: | 2022-10-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Prevalence and mechanisms of evolutionary contingency in human influenza H3N2 neuraminidase.
Nat Commun, 13, 2022
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6ES2
 | | Structure of CDX2-DNA(CAA) | | Descriptor: | DNA (5'-D(P*GP*GP*AP*GP*GP*CP*AP*AP*TP*AP*AP*AP*AP*CP*AP*CP*AP*A)-3'), DNA (5'-D(P*TP*TP*GP*TP*GP*TP*TP*TP*TP*AP*TP*TP*GP*CP*CP*TP*CP*C)-3'), Homeobox protein CDX-2 | | Authors: | Morgunova, E, Yin, Y, Jolma, A, Popov, A, Taipale, J. | | Deposit date: | 2017-10-19 | | Release date: | 2018-03-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Two distinct DNA sequences recognized by transcription factors represent enthalpy and entropy optima.
Elife, 7, 2018
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7MA7
 | | HIV-1 Protease (I84V) in Complex with UMass7 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-3-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl]carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.919 Å) | | Cite: | HIV-1 Protease (I84V) in Complex with UMass7
To Be Published
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7MAA
 | | HIV-1 Protease (I84V) in Complex with UMass10 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.933 Å) | | Cite: | HIV-1 Protease (I84V) in Complex with UMass10
To Be Published
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7MA9
 | | HIV-1 Protease (I84V) in Complex with UMass9 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | HIV-1 Protease (I84V) in Complex with UMass9
To Be Published
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5WLB
 | | KRas G12V, bound to GppNHp and miniprotein 225-15a/b | | Descriptor: | 225-15 a, 225-15 b, GTPase KRas, ... | | Authors: | Shim, S.Y, McGee, J.H, Lee, S.-J, Verdine, G.L. | | Deposit date: | 2017-07-26 | | Release date: | 2018-01-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Exceptionally high-affinity Ras binders that remodel its effector domain.
J. Biol. Chem., 293, 2018
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7MAR
 | | Drug Resistant HIV-1 Protease (L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V) in Complex with DRV | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Drug Resistant HIV-1 Protease (L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V) in Complex with DRV
To Be Published
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7DQ4
 | | Cryo-EM structure of CAR triggered Coxsackievirus B1 A-particle | | Descriptor: | VP2, VP3, Virion protein 1 | | Authors: | Li, S, Zhu, R, Xu, L, Cheng, T, Zheng, Q. | | Deposit date: | 2020-12-22 | | Release date: | 2021-05-05 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Cryo-EM structures reveal the molecular basis of receptor-initiated coxsackievirus uncoating.
Cell Host Microbe, 29, 2021
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