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7L97
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BU of 7l97 by Molmil
Crystal structure of STAMBPL1 in complex with an engineered binder
Descriptor: 1,2-ETHANEDIOL, AMSH-like protease, SULFATE ION, ...
Authors:Guo, Y, Dong, A, Hou, F, Li, Y, Zhang, W, Arrowsmith, C.H, Edwards, A.M, Tong, Y, Structural Genomics Consortium (SGC)
Deposit date:2021-01-02
Release date:2021-08-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Structural and functional characterization of ubiquitin variant inhibitors for the JAMM-family deubiquitinases STAMBP and STAMBPL1.
J.Biol.Chem., 297, 2021
4RNG
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BU of 4rng by Molmil
Crystal structure of a bacterial homologue of SWEET transporters
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, MtN3/saliva family, SULFATE ION
Authors:Hu, Q, Wang, J, Yan, C, Yan, N.
Deposit date:2014-10-24
Release date:2014-11-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal structure of a bacterial homologue of SWEET transporters.
Cell Res., 24, 2014
7V3Z
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BU of 7v3z by Molmil
Structure of cannabinoid receptor type 1(CB1)
Descriptor: 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol, CHOLESTEROL, FLAVIN MONONUCLEOTIDE, ...
Authors:Liu, Z.J, Shen, L, Hua, T, Yao, D.Q, Wu, L.J.
Deposit date:2021-08-12
Release date:2021-11-24
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.29 Å)
Cite:A Genetically Encoded F-19 NMR Probe Reveals the Allosteric Modulation Mechanism of Cannabinoid Receptor 1.
J.Am.Chem.Soc., 143, 2021
6U0D
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BU of 6u0d by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor ZL0590
Descriptor: Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea
Authors:Leonard, P.G, Joseph, S.
Deposit date:2019-08-14
Release date:2020-08-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Discovery, X-ray Crystallography, and Anti-inflammatory Activity of Bromodomain-containing Protein 4 (BRD4) BD1 Inhibitors Targeting a Distinct New Binding Site
J. Med. Chem., 2022
8X61
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BU of 8x61 by Molmil
Cryo-EM structure of ATP-bound FtsE(E163Q)X
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, Cell division ATP-binding protein FtsE, Cell division protein FtsX
Authors:Zhang, Z.Y, Chen, Y.T.
Deposit date:2023-11-20
Release date:2024-05-08
Last modified:2024-07-24
Method:ELECTRON MICROSCOPY (3.05 Å)
Cite:Structure and activity of the septal peptidoglycan hydrolysis machinery crucial for bacterial cell division.
Plos Biol., 22, 2024
8RD7
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BU of 8rd7 by Molmil
HUWE1 WWE domain in complex with ADP-ribose
Descriptor: ACETATE ION, CHLORIDE ION, E3 ubiquitin-protein ligase HUWE1, ...
Authors:Muenzker, L, Zak, K.M, Boettcher, J.
Deposit date:2023-12-07
Release date:2024-07-31
Last modified:2024-08-07
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:A ligand discovery toolbox for the WWE domain family of human E3 ligases.
Commun Biol, 7, 2024
8R5N
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BU of 8r5n by Molmil
DTX1 WWE domain in complex with ATP
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, E3 ubiquitin-protein ligase DTX1
Authors:Muenzker, L, Zak, K.M, Boettcher, J.
Deposit date:2023-11-17
Release date:2024-07-31
Last modified:2024-08-07
Method:X-RAY DIFFRACTION (1.812 Å)
Cite:A ligand discovery toolbox for the WWE domain family of human E3 ligases.
Commun Biol, 7, 2024
8R6A
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BU of 8r6a by Molmil
DTX1 WWE domain in complex with ADP bound to WWE1
Descriptor: ADENOSINE-5'-DIPHOSPHATE, E3 ubiquitin-protein ligase DTX1
Authors:Muenzker, L, Zak, K.M, Boettcher, J.
Deposit date:2023-11-21
Release date:2024-07-31
Last modified:2024-08-07
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A ligand discovery toolbox for the WWE domain family of human E3 ligases.
Commun Biol, 7, 2024
8R6B
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BU of 8r6b by Molmil
DTX1 WWE domain in complex with ADP bound to WWE2
Descriptor: ADENOSINE-5'-DIPHOSPHATE, E3 ubiquitin-protein ligase DTX1
Authors:Muenzker, L, Zak, K.M, Boettcher, J.
Deposit date:2023-11-21
Release date:2024-07-31
Last modified:2024-08-07
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A ligand discovery toolbox for the WWE domain family of human E3 ligases.
Commun Biol, 7, 2024
8R7O
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BU of 8r7o by Molmil
HUWE1 WWE domain in complex with 2'F-ATP
Descriptor: CHLORIDE ION, E3 ubiquitin-protein ligase HUWE1, SODIUM ION, ...
Authors:Muenzker, L, Boettcher, J.
Deposit date:2023-11-27
Release date:2024-07-31
Last modified:2024-08-07
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:A ligand discovery toolbox for the WWE domain family of human E3 ligases.
Commun Biol, 7, 2024
8RD1
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BU of 8rd1 by Molmil
HUWE1 WWE domain in complex with compound 4
Descriptor: 2-(2-hydroxy-2-oxoethyl)-1,3-bis(oxidanylidene)isoindole-5-carboxylic acid, CHLORIDE ION, E3 ubiquitin-protein ligase HUWE1
Authors:Muenzker, L, Zak, K.M, Boettcher, J.
Deposit date:2023-12-07
Release date:2024-07-31
Last modified:2024-08-07
Method:X-RAY DIFFRACTION (1.896 Å)
Cite:A ligand discovery toolbox for the WWE domain family of human E3 ligases.
Commun Biol, 7, 2024
8RD0
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BU of 8rd0 by Molmil
HUWE1 WWE domain in complex with compound 3
Descriptor: (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetic acid, CHLORIDE ION, E3 ubiquitin-protein ligase HUWE1
Authors:Muenzker, L, Boettcher, J.
Deposit date:2023-12-07
Release date:2024-07-31
Last modified:2024-08-07
Method:X-RAY DIFFRACTION (1.765 Å)
Cite:A ligand discovery toolbox for the WWE domain family of human E3 ligases.
Commun Biol, 7, 2024
6KZI
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BU of 6kzi by Molmil
Crystal structure of Ser/Thr kinase Pim1 in complex with thioridazine derivatives
Descriptor: 4-(2-chloro-10H-phenoxazin-10-yl)-N,N-diethylbutan-1-amine, Serine/threonine-protein kinase pim-1
Authors:Zhang, W, Wan, X, Li, W, Xie, Y, Huang, N.
Deposit date:2019-09-24
Release date:2020-03-04
Last modified:2021-03-17
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors.
J.Chem.Inf.Model., 60, 2020
6O6F
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BU of 6o6f by Molmil
Co-crystal structure of Mcl1 with inhibitor
Descriptor: (3S)-5'-chloro-5-(cyclobutylmethyl)-2',3',4,5-tetrahydro-2H-spiro[1,5-benzoxazepine-3,1'-indene]-7-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Huang, X.
Deposit date:2019-03-06
Release date:2019-05-15
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Cancer Discov, 8, 2018
6UKB
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BU of 6ukb by Molmil
Crystal structure of human GAC in complex with inhibitor UPGL00012
Descriptor: Glutaminase kidney isoform, mitochondrial, N-[5-(4-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]oxy}piperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide
Authors:Huang, Q, Cerione, R.A.
Deposit date:2019-10-04
Release date:2020-10-07
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal structure of human GAC in complex with inhibitor UPGL00020
To Be Published
6SZ3
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BU of 6sz3 by Molmil
Crystal structure of YTHDC1 with fragment 4 (DHU_DC1_158)
Descriptor: SULFATE ION, YTH domain-containing protein 1, ~{N}-methyl-5,6,7,8-tetrahydroquinolin-4-amine
Authors:Bedi, R.K, Huang, D, Sledz, P, Caflisch, A.
Deposit date:2019-10-01
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments.
Acs Chem.Biol., 15, 2020
6T03
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BU of 6t03 by Molmil
Crystal structure of YTHDC1 with fragment 16 (DHU_DC1_017)
Descriptor: 1,3-dihydroimidazole-2-thione, SULFATE ION, YTHDC1
Authors:Bedi, R.K, Huang, D, Sledz, P, Caflisch, A.
Deposit date:2019-10-02
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments.
Acs Chem.Biol., 15, 2020
6SZ7
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BU of 6sz7 by Molmil
Crystal structure of YTHDC1 with fragment 5 (DHU_DC1_066)
Descriptor: 5,6,7,8-tetrahydro-4~{a}~{H}-quinazoline-2,4-dione, SULFATE ION, YTH domain-containing protein 1
Authors:Bedi, R.K, Huang, D, Sledz, P, Caflisch, A.
Deposit date:2019-10-02
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments.
Acs Chem.Biol., 15, 2020
6SZR
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BU of 6szr by Molmil
Crystal structure of YTHDC1 with fragment 9 (DHU_DC1_107)
Descriptor: 6-[[methyl-(phenylmethyl)amino]methyl]-5~{H}-pyrimidine-2,4-dione, SULFATE ION, YTH domain-containing protein 1
Authors:Bedi, R.K, Huang, D, Sledz, P, Caflisch, A.
Deposit date:2019-10-02
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments.
Acs Chem.Biol., 15, 2020
6SZX
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BU of 6szx by Molmil
Crystal structure of YTHDC1 with fragment 11 (DHU_DC1_128)
Descriptor: 6-[[cyclopropyl-(phenylmethyl)amino]methyl]-5~{H}-pyrimidine-2,4-dione, SULFATE ION, YTHDC1
Authors:Bedi, R.K, Huang, D, Sledz, P, Caflisch, A.
Deposit date:2019-10-02
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments.
Acs Chem.Biol., 15, 2020
6T06
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BU of 6t06 by Molmil
Crystal structure of YTHDC1 with fragment 19 (DHU_DC1_045)
Descriptor: 3-imidazolidin-2-yl-2~{H}-indazole, SULFATE ION, YTHDC1
Authors:Bedi, R.K, Huang, D, Sledz, P, Caflisch, A.
Deposit date:2019-10-02
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments.
Acs Chem.Biol., 15, 2020
6T0C
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BU of 6t0c by Molmil
Crystal structure of YTHDC1 with fragment 26 (DHU_DC1_198)
Descriptor: SULFATE ION, YTHDC1, ~{N}-methyl-2~{H}-indazole-3-carboxamide
Authors:Bedi, R.K, Huang, D, Sledz, P, Caflisch, A.
Deposit date:2019-10-02
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments.
Acs Chem.Biol., 15, 2020
4L02
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BU of 4l02 by Molmil
Crystal Structure of SphK1 with inhibitor
Descriptor: (2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol, Sphingosine kinase 1
Authors:Min, X, Walker, N, Wang, Z.
Deposit date:2013-05-30
Release date:2013-07-24
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structure guided design of a series of sphingosine kinase (SphK) inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
6SZ8
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BU of 6sz8 by Molmil
Crystal structure of YTHDC1 with fragment 6 (DHU_DC1_034)
Descriptor: 6-pyrrolidin-1-yl-5~{H}-pyrimidine-2,4-dione, SULFATE ION, YTH domain-containing protein 1
Authors:Bedi, R.K, Huang, D, Sledz, P, Caflisch, A.
Deposit date:2019-10-02
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments.
Acs Chem.Biol., 15, 2020
6SZN
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BU of 6szn by Molmil
Crystal structure of YTHDC1 with fragment 8 (DHU_DC1_006)
Descriptor: N-carbamoylbenzamide, SULFATE ION, YTH domain-containing protein 1
Authors:Bedi, R.K, Huang, D, Sledz, P, Caflisch, A.
Deposit date:2019-10-02
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments.
Acs Chem.Biol., 15, 2020

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