6DHC
 
 | | X-ray structure of BACE1 in complex with a bicyclic isoxazoline carboxamide as the P3 ligand | | Descriptor: | (3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Mesecar, A.D, Lendy, E.K. | | Deposit date: | 2018-05-19 | | Release date: | 2018-07-25 | | Last modified: | 2020-01-01 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Design, synthesis, X-ray studies, and biological evaluation of novel BACE1 inhibitors with bicyclic isoxazoline carboxamides as the P3 ligand.
Bioorg. Med. Chem. Lett., 28, 2018
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4WRS
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8IAB
 | | The Arabidopsis CLCa transporter bound with chloride, ATP and PIP2 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, Chloride channel protein CLC-a, ... | | Authors: | Yang, Z, Zhang, X, Zhang, P. | | Deposit date: | 2023-02-08 | | Release date: | 2023-08-02 | | Last modified: | 2023-08-30 | | Method: | ELECTRON MICROSCOPY (2.96 Å) | | Cite: | Molecular mechanism underlying regulation of Arabidopsis CLCa transporter by nucleotides and phospholipids.
Nat Commun, 14, 2023
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8IAD
 | | The Arabidopsis CLCa transporter bound with nitrate, ATP and PIP2 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Chloride channel protein CLC-a, MAGNESIUM ION, ... | | Authors: | Yang, Z, Zhang, X, Zhang, P. | | Deposit date: | 2023-02-08 | | Release date: | 2023-08-02 | | Last modified: | 2023-08-30 | | Method: | ELECTRON MICROSCOPY (3.16 Å) | | Cite: | Molecular mechanism underlying regulation of Arabidopsis CLCa transporter by nucleotides and phospholipids.
Nat Commun, 14, 2023
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6E6J
 | | BRD2_Bromodomain2 complex with inhibitor 744 | | Descriptor: | Bromodomain-containing protein 2, N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide | | Authors: | Longenecker, K.L, Park, C.H, Bigelow, L. | | Deposit date: | 2018-07-25 | | Release date: | 2019-07-31 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Selective inhibition of the BD2 bromodomain of BET proteins in prostate cancer.
Nature, 578, 2020
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6OVC
 | | hMcl1 inhibitor complex | | Descriptor: | (2S)-N-(benzylsulfonyl)-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Poppe, L. | | Deposit date: | 2019-05-07 | | Release date: | 2019-05-22 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Cancer Discov, 8, 2018
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6R8X
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1XWN
 | | solution structure of cyclophilin like 1(PPIL1) and insights into its interaction with SKIP | | Descriptor: | Peptidyl-prolyl cis-trans isomerase like 1 | | Authors: | Xu, C, Xu, Y, Tang, Y, Wu, J, Shi, Y, Huang, Q, Zhang, Q. | | Deposit date: | 2004-11-01 | | Release date: | 2005-10-18 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution structure of human peptidyl prolyl isomerase like protein 1 and insights into its interaction with SKIP
J.Biol.Chem., 281, 2006
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2PPH
 | | solution structure of human MEKK3 PB1 domain | | Descriptor: | Mitogen-activated protein kinase kinase kinase 3 | | Authors: | Hu, Q, Zhang, J, Wu, J, Shi, Y. | | Deposit date: | 2007-04-30 | | Release date: | 2007-05-22 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Insight into the Binding Properties of MEKK3 PB1 to MEK5 PB1 from Its Solution Structure.
Biochemistry, 46, 2007
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6ONY
 | | BRD2_Bromodomain1 complex with inhibitor 744 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide | | Authors: | Longenecker, K.L, Bigelow, L. | | Deposit date: | 2019-04-22 | | Release date: | 2020-01-29 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Selective inhibition of the BD2 bromodomain of BET proteins in prostate cancer.
Nature, 578, 2020
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1FJ1
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3JCO
 | | Structure of yeast 26S proteasome in M1 state derived from Titan dataset | | Descriptor: | 26S protease regulatory subunit 4 homolog, 26S protease regulatory subunit 6A, 26S protease regulatory subunit 6B homolog, ... | | Authors: | Luan, B, Huang, X.L, Wu, J.P, Shi, Y.G, Wang, F. | | Deposit date: | 2016-01-06 | | Release date: | 2016-06-15 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (4.8 Å) | | Cite: | Structure of an endogenous yeast 26S proteasome reveals two major conformational states.
Proc.Natl.Acad.Sci.USA, 113, 2016
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4IAQ
 | | Crystal structure of the chimeric protein of 5-HT1B-BRIL in complex with dihydroergotamine (PSI Community Target) | | Descriptor: | Chimera protein of human 5-hydroxytryptamine receptor 1B and E. Coli soluble cytochrome b562, Dihydroergotamine | | Authors: | Wang, C, Jiang, Y, Ma, J, Wu, H, Wacker, D, Katritch, V, Han, G.W, Liu, W, Huang, X, Vardy, E, McCorvy, J.D, Gao, X, Zhou, E.X, Melcher, K, Zhang, C, Bai, F, Yang, H, Yang, L, Jiang, H, Roth, B.L, Cherezov, V, Stevens, R.C, Xu, H.E, GPCR Network (GPCR) | | Deposit date: | 2012-12-07 | | Release date: | 2013-03-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis for molecular recognition at serotonin receptors.
Science, 340, 2013
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4IAR
 | | Crystal structure of the chimeric protein of 5-HT1B-BRIL in complex with ergotamine (PSI Community Target) | | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Chimera protein of human 5-hydroxytryptamine receptor 1B and E. Coli soluble cytochrome b562, Ergotamine | | Authors: | Wang, C, Jiang, Y, Ma, J, Wu, H, Wacker, D, Katritch, V, Han, G.W, Liu, W, Huang, X, Vardy, E, McCorvy, J.D, Gao, X, Zhou, E.X, Melcher, K, Zhang, C, Bai, F, Yang, H, Yang, L, Jiang, H, Roth, B.L, Cherezov, V, Stevens, R.C, Xu, H.E, GPCR Network (GPCR) | | Deposit date: | 2012-12-07 | | Release date: | 2013-03-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis for molecular recognition at serotonin receptors.
Science, 340, 2013
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2OF2
 | | crystal structure of furanopyrimidine 8 bound to lck | | Descriptor: | 2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDIN-4-AMINE, Proto-oncogene tyrosine-protein kinase LCK | | Authors: | Martin, M.W. | | Deposit date: | 2007-01-02 | | Release date: | 2007-02-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of novel 2,3-diarylfuro[2,3-b]pyridin-4-amines as potent and selective inhibitors of Lck: Synthesis, SAR, and pharmacokinetic properties.
Bioorg.Med.Chem.Lett., 17, 2007
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5JFB
 | | Crystal structure of the scavenger receptor cysteine-rich domain 5 (SRCR5) from porcine CD163 | | Descriptor: | Scavenger receptor cysteine-rich type 1 protein M130 | | Authors: | Ma, H, Jiang, L, Qiao, S, Zhang, G, Li, R. | | Deposit date: | 2016-04-19 | | Release date: | 2017-03-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Crystal Structure of the Fifth Scavenger Receptor Cysteine-Rich Domain of Porcine CD163 Reveals an Important Residue Involved in Porcine Reproductive and Respiratory Syndrome Virus Infection
J. Virol., 91, 2017
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6AGF
 | | Structure of the human voltage-gated sodium channel Nav1.4 in complex with beta1 | | Descriptor: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Pan, X.J, li, Z.Q, Zhou, Q, Shen, H.Z, Wu, K, Huang, X.S, Chen, J.F, Zhang, J.R, Zhu, X.C, Lei, J.L, Xiong, W, Gong, H.P, Xiao, B.L, Yan, N. | | Deposit date: | 2018-08-11 | | Release date: | 2018-10-10 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structure of the human voltage-gated sodium channel Nav1.4 in complex with beta 1.
Science, 362, 2018
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8HIF
 | | One asymmetric unit of Singapore grouper iridovirus capsid | | Descriptor: | Major capsid protein, Penton protein (VP14), VP137, ... | | Authors: | Zhao, Z.N, Liu, C.C, Zhu, D.J, Qi, J.X, Zhang, X.Z, Gao, G.F. | | Deposit date: | 2022-11-20 | | Release date: | 2023-04-19 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Near-atomic architecture of Singapore grouper iridovirus and implications for giant virus assembly.
Nat Commun, 14, 2023
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4REY
 | | Crystal Structure of the GRASP65-GM130 C-terminal peptide complex | | Descriptor: | Golgi reassembly-stacking protein 1, Golgin subfamily A member 2, SULFATE ION | | Authors: | Shi, N, Hu, F, Li, B. | | Deposit date: | 2014-09-24 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structural Basis for the Interaction between the Golgi Reassembly-stacking Protein GRASP65 and the Golgi Matrix Protein GM130.
J.Biol.Chem., 290, 2015
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5UEY
 | | BRD4_BD2_A-1412838 | | Descriptor: | 5-[2-(2,4-difluorophenoxy)-5-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}phenyl]-4-ethoxy-1-methylpyridin-2(1H)-one, Bromodomain-containing protein 4 | | Authors: | Park, C.H. | | Deposit date: | 2017-01-03 | | Release date: | 2017-05-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
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5UEU
 | | BRD4_BD2_A-1107604 | | Descriptor: | Bromodomain-containing protein 4, methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate | | Authors: | Park, C.H. | | Deposit date: | 2017-01-03 | | Release date: | 2017-05-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
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5UF0
 | | BRD4_BD2-A-35165 | | Descriptor: | 2-methyl-5-(methylamino)-6-phenylpyridazin-3(2H)-one, Bromodomain-containing protein 4 | | Authors: | Park, C.H. | | Deposit date: | 2017-01-03 | | Release date: | 2017-06-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
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5UEZ
 | | BRD4_BD2_A-1342843 | | Descriptor: | 5-methoxy-2-methyl-6-(2-phenoxyphenyl)pyridazin-3(2H)-one, Bromodomain-containing protein 4 | | Authors: | Park, C.H. | | Deposit date: | 2017-01-03 | | Release date: | 2017-05-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
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6VIZ
 | | BRD4_Bromodomain1 complex with pyrrolopyridone compound 27 | | Descriptor: | 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | | Deposit date: | 2020-01-14 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.391 Å) | | Cite: | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
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6VIY
 | | BRD2_Bromodomain2 complex with pyrrolopyridone compound 27 | | Descriptor: | 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 2 | | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | | Deposit date: | 2020-01-14 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.904 Å) | | Cite: | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
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