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8BZD
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BU of 8bzd by Molmil
deAc-FC stabilizer of 14-3-3 and ERalpha
Descriptor: 14-3-3 protein sigma, De-acetylated Fusicoccin, ERalpha peptide, ...
Authors:Visser, E.J, Ottmann, C.
Deposit date:2022-12-14
Release date:2024-06-26
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Stabilization of the Estrogen receptor alpha - 14-3-3 interaction as a potential intervention strategy for endocrine resistance in breast cancer
To Be Published
8PA5
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BU of 8pa5 by Molmil
Crystal structure of the metallo-beta-lactamase VIM1 with 2540
Descriptor: 3-(3-ethoxy-5-methyl-pyridin-4-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION
Authors:Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J.
Deposit date:2023-06-07
Release date:2024-06-26
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Crystal structure of the metallo-beta-lactamase VIM1 with 2540
To Be Published
8PAN
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BU of 8pan by Molmil
Crystal structure of the metallo-beta-lactamase VIM1 with 2653
Descriptor: 7-[(1~{S})-1-[4-(aminomethyl)phenoxy]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION
Authors:Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J.
Deposit date:2023-06-08
Release date:2024-06-26
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Crystal structure of the metallo-beta-lactamase VIM1 with 2653
To Be Published
8PAM
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BU of 8pam by Molmil
Crystal structure of the metallo-beta-lactamase VIM1 with 2652
Descriptor: 7-[(1~{R})-1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION
Authors:Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J.
Deposit date:2023-06-08
Release date:2024-06-26
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Crystal structure of the metallo-beta-lactamase VIM1 with 2652
To Be Published
8BZE
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BU of 8bze by Molmil
FC-J stabilizer for ERa and 14-3-3
Descriptor: (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-4,9-bis(oxidanyl)-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol, 14-3-3 protein sigma, ERalpha peptide, ...
Authors:Visser, E.J, Ottmann, C.
Deposit date:2022-12-14
Release date:2024-06-26
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Stabilization of the Estrogen receptor alpha - 14-3-3 interaction as a new potential intervention strategy for endocrine resistance in breast cancer
To Be Published
7N8U
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BU of 7n8u by Molmil
Crystal structure of Triosephosphate isomerase from Candidatus Prometheoarchaeum syntrophicum
Descriptor: Triosephosphate isomerase
Authors:Vickers, C.J, Patrick, W.M, Fraga, D.
Deposit date:2021-06-15
Release date:2022-06-15
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Structure of PsyTPI - Candidatus Prometheoarchaeum syntrophicum triosephosphate isomerase.
To Be Published
6OWZ
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BU of 6owz by Molmil
Spy H96L:Im7 L19pI-Phe complex; multiple anomalous datasets contained herein for element identification
Descriptor: CHLORIDE ION, IMIDAZOLE, IODIDE ION, ...
Authors:Rocchio, S, Duman, R, El Omari, K, Mykhaylyk, V, Yan, Z, Wagner, A, Bardwell, J.C.A, Horowitz, S.
Deposit date:2019-05-12
Release date:2019-05-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Identifying dynamic, partially occupied residues using anomalous scattering.
Acta Crystallogr D Struct Biol, 75, 2019
7N9J
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BU of 7n9j by Molmil
Crystal structure of H2DB in complex with HSF2 melanoma neoantigen
Descriptor: Beta-2-microglobulin, H-2 class I histocompatibility antigen, D-B alpha chain, ...
Authors:Patskovsky, Y, Finnigan, J, Patskovska, L, Newman, J, Bhardwaj, N, Krogsgaard, M.
Deposit date:2021-06-18
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Structure of the complex between H2DB and melanoma HSF2 neoantigen YGFRNVVHI
To be Published
6UGN
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BU of 6ugn by Molmil
Human Carbonic Anhydrase 2 complexed with SB4-205
Descriptor: 5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase 2, ZINC ION
Authors:Murray, A.B, Supuran, C.T, McKenna, R.
Deposit date:2019-09-26
Release date:2019-12-18
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.406 Å)
Cite:"A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII.
J.Med.Chem., 63, 2020
7N60
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BU of 7n60 by Molmil
The crystal structure of 4-methoxybenzoate-bound CYP199A S244D mutant
Descriptor: 4-METHOXYBENZOIC ACID, CHLORIDE ION, Cytochrome P450, ...
Authors:Lau, I.C.K, Coleman, T, Bell, S.G, Bruning, J.B.
Deposit date:2021-06-07
Release date:2022-06-15
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.892 Å)
Cite:The crystal structure of 4-methoxybenzoate-bound CYP199A S244D mutant
To Be Published
8BZG
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BU of 8bzg by Molmil
FC-31 stabilizer of 14-3-3 and ERalpha
Descriptor: 14-3-3 protein sigma, ERalpha peptide, Fusicoccin 31, ...
Authors:Visser, E.J, Ottmann, C.
Deposit date:2022-12-14
Release date:2024-06-26
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Stabilization of the Estrogen receptor alpha - 14-3-3 interaction as a potential intervention strategy for endocrine resistance in breast cancer
To Be Published
6ONZ
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BU of 6onz by Molmil
Dehaloperoxidase B in complex with substtrate 4-nitro-cresol
Descriptor: 1,2-ETHANEDIOL, 2-methyl-4-nitrophenol, Dehaloperoxidase B, ...
Authors:Ghiladi, R.A, de Serrano, V.S, Malewschik, T.
Deposit date:2019-04-22
Release date:2019-09-11
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The multifunctional globin dehaloperoxidase strikes again: Simultaneous peroxidase and peroxygenase mechanisms in the oxidation of EPA pollutants.
Arch.Biochem.Biophys., 673, 2019
7NA5
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BU of 7na5 by Molmil
Structure of the H2DB-TCR ternary complex with HSF2 melanoma neoantigen
Descriptor: 47BE7 TCR alpha chain, 47BE7 TCR beta chain, Beta-2-microglobulin, ...
Authors:Patskovsky, Y, Finnigan, J, Patskovska, L, Newman, J, Bhardwaj, N, Krogsgaard, M.
Deposit date:2021-06-19
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure of the TCR-H2DB ternary complex with melanoma HSF2 neoantigen YGFRNVVHI
To be Published
5ZYM
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BU of 5zym by Molmil
Crystal structure of CERT START domain in complex with compound E25B
Descriptor: 2-[4-[4-cyclopentyl-3-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol, GLYCEROL, LIPID-TRANSFER PROTEIN CERT
Authors:Suzuki, M, Nakao, N, Ueno, M, Sakai, S, Egawa, D, Hanzawa, H, Kawasaki, S, Kumagai, K, Kobayashi, S, Hanada, K.
Deposit date:2018-05-25
Release date:2019-02-27
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Natural ligand-nonmimetic inhibitors of the lipid-transfer protein CERT
Commun Chem, 2019
6OOI
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BU of 6ooi by Molmil
Crystal structure of triosephosphate isomerase from Schistosoma mansoni in complex with 2PG
Descriptor: 2-PHOSPHOGLYCOLIC ACID, CHLORIDE ION, GLYCEROL, ...
Authors:Jimenez-Sandoval, P, Brieba, L.
Deposit date:2019-04-23
Release date:2020-01-08
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Crystal structures of Triosephosphate Isomerases from Taenia solium and Schistosoma mansoni provide insights for vaccine rationale and drug design against helminth parasites.
Plos Negl Trop Dis, 14, 2020
7SO0
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BU of 7so0 by Molmil
Crystal Structure of the Engineered Tick Evasin EVA-P974(F31A) Complexed to Human Chemokine CCL2
Descriptor: C-C motif chemokine 2, Evasin P974
Authors:Bhusal, R.P, Devkota, S.R, Aryal, P, Wilce, M.C.J, Stone, M.J.
Deposit date:2021-10-28
Release date:2022-03-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Structure-guided engineering of tick evasins for targeting chemokines in inflammatory diseases.
Proc.Natl.Acad.Sci.USA, 119, 2022
8OLV
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BU of 8olv by Molmil
Structure of Oceanobacillus iheyensis group II intron in the presence of K+, Mg2+ and ARN25850
Descriptor: 2-[2,6-bis(bromanyl)-3,4,5-tris(oxidanyl)phenyl]carbonyl-~{N}-(2-pyrrolidin-1-ylethyl)-1-benzofuran-5-carboxamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Group IIC intron, ...
Authors:Silvestri, I, Marcia, M.
Deposit date:2023-03-30
Release date:2024-06-19
Last modified:2024-07-03
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Targeting the conserved active site of splicing machines with specific and selective small molecule modulators.
Nat Commun, 15, 2024
8P8Y
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BU of 8p8y by Molmil
Crystal structure of the metallo-beta-lactamase VIM1 with 1657
Descriptor: 3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION
Authors:Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J.
Deposit date:2023-06-04
Release date:2024-06-26
Method:X-RAY DIFFRACTION (1.16 Å)
Cite:Crystal structure of the metallo-beta-lactamase VIM1 with 1657
To Be Published
6UHU
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BU of 6uhu by Molmil
Crystal Structure of Danio rerio Histone Deacetylase 10 in Complex with 5-[(3-aminopropyl)amino]pentylboronic acid
Descriptor: 5-(3-azanylpropylamino)pentyl-$l^{3}-oxidanyl-bis(oxidanyl)boron, PHOSPHATE ION, POTASSIUM ION, ...
Authors:Herbst-Gervasoni, C.J, Christianson, D.W.
Deposit date:2019-09-28
Release date:2019-12-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Binding ofN8-Acetylspermidine Analogues to Histone Deacetylase 10 Reveals Molecular Strategies for Blocking Polyamine Deacetylation.
Biochemistry, 58, 2019
6AC9
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BU of 6ac9 by Molmil
Crystal structure of human Vaccinia-related kinase 1 (VRK1) in complex with AMP-PNP
Descriptor: CHLORIDE ION, GLYCEROL, MAGNESIUM ION, ...
Authors:Ngow, Y.S, Sreekanth, R, Yoon, H.S.
Deposit date:2018-07-25
Release date:2018-12-26
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Crystal structure of human vaccinia-related kinase 1 in complex with AMP-PNP, a non-hydrolyzable ATP analog.
Protein Sci., 28, 2019
7MYJ
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BU of 7myj by Molmil
Structure of full length human AMPK (a2b1g1) in complex with a small molecule activator MSG011
Descriptor: (5S,6R,7R,9R,13cR,14R,16aS)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,14,15,16,16a-octahydro-5H,13cH-5,9-epoxy-4b,9a,1 5-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-ol, 5'-AMP-activated protein kinase catalytic subunit alpha-2, 5'-AMP-activated protein kinase subunit beta-1, ...
Authors:Ovens, A.J, Gee, Y.S, Ling, N.X.Y, Waters, N.J, Yu, D, Scott, J.W, Parker, M.W, Hoffman, N.J, Kemp, B.E, Baell, J.B, Oakhill, J.S, Langendorf, C.G.
Deposit date:2021-05-21
Release date:2022-06-29
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Structure-function analysis of the AMPK activator SC4 and identification of a potent pan AMPK activator.
Biochem.J., 479, 2022
8P9T
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BU of 8p9t by Molmil
Crystal structure of the metallo-beta-lactamase VIM1 with 2483
Descriptor: 7-[(1~{S})-1-(4-azanylbutanoyloxy)ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION
Authors:Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J.
Deposit date:2023-06-06
Release date:2024-06-26
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Crystal structure of the metallo-beta-lactamase VIM1 with 2483
To Be Published
8BZT
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BU of 8bzt by Molmil
FC-NAg stabilizer of 14-3-3 and ERalpha
Descriptor: 14-3-3 protein sigma, ERalpha peptide, MAGNESIUM ION, ...
Authors:Visser, E.J, Ottmann, C.
Deposit date:2022-12-15
Release date:2024-06-26
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Stabilization of the Estrogen receptor alpha - 14-3-3 interaction as a potential intervention strategy for endocrine resistance in breast cancer
To Be Published
8PAH
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BU of 8pah by Molmil
Crystal structure of the metallo-beta-lactamase VIM1 with 2596
Descriptor: 7-[(1~{S})-1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION
Authors:Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J.
Deposit date:2023-06-07
Release date:2024-06-26
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Crystal structure of the metallo-beta-lactamase VIM1 with 2596
To Be Published
6OQM
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BU of 6oqm by Molmil
crystal structure of the MSH6 PWWP domain
Descriptor: DNA mismatch repair protein Msh6, MAGNESIUM ION, SULFATE ION, ...
Authors:Qin, S, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium, Structural Genomics Consortium (SGC)
Deposit date:2019-04-26
Release date:2019-05-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:crystal structure of the MSH6 PWWP domain
To Be Published

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PDB entries from 2024-08-21

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