4RLL
 
 | | Crystal structure of human CK2alpha in complex with the ATP-competitive inhibitor 4-[(E)-(fluoren-9-ylidenehydrazinylidene)-methyl] benzoate | | Descriptor: | 4-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid, Casein kinase II subunit alpha, GLYCEROL | | Authors: | Guerra, B, Rasmussen, T.D.L, Schnitzler, A, Jensen, H.H, Boldyreff, B.S, Miyata, Y, Marcussen, N, Niefind, K, Issinger, O.G. | | Deposit date: | 2014-10-17 | | Release date: | 2014-12-17 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Protein kinase CK2 inhibition is associated with the destabilization of HIF-1 alpha in human cancer cells.
Cancer Lett, 356, 2015
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8BPU
 | | X-ray structure of the adduct formed upon reaction of Lysozyme with [Ru2Cl(D-p-FPhF)(O2CCH3)3] (Structure 2) | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 9,11-bis(4-fluorophenyl)-2,4,6,8-tetraoxa-9,11-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane, Lysozyme, ... | | Authors: | Teran, A, Merlino, A, Ferraro, G. | | Deposit date: | 2022-11-17 | | Release date: | 2023-06-28 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Effect of Equatorial Ligand Substitution on the Reactivity with Proteins of Paddlewheel Diruthenium Complexes: Structural Studies.
Inorg.Chem., 62, 2023
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6VCE
 | | HIV-1 wild type protease with GRL-026-18A, a crown-like tetrahydropyranotetrahydrofuran with a bridged methylene group as a P2 ligand | | Descriptor: | CHLORIDE ION, GLYCEROL, N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide, ... | | Authors: | Wang, Y.-F, Kneller, D.W, Weber, I.T. | | Deposit date: | 2019-12-20 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Design, Synthesis, and X-ray Studies of Potent HIV-1 Protease Inhibitors with P2-Carboxamide Functionalities.
Acs Med.Chem.Lett., 11, 2020
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6H46
 | | Human KRAS in complex with darpin K13 | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, SULFATE ION, ... | | Authors: | Debreczeni, J.E, Bery, N, Legg, S, Breed, J, Embrey, K, Stubbs, C, Kolasinska-Zwierz, P, Barrett, N, Marwood, R, Watson, J, Tart, J, Overman, R, Miller, A, Phillips, C, Minter, R, Rabbitts, T.H. | | Deposit date: | 2018-07-20 | | Release date: | 2019-04-24 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | KRAS-specific inhibition using a DARPin binding to a site in the allosteric lobe.
Nat Commun, 10, 2019
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8BPJ
 | | X-ray structure of the adduct formed upon reaction of Lysozyme with [Ru2Cl(D-p-FPhF)(O2CCH3)3] (Structure 1) | | Descriptor: | 9,11-bis(4-fluorophenyl)-3,7-dimethyl-2,4,6,8-tetraoxa-9,11-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane, Lysozyme, NITRATE ION, ... | | Authors: | Teran, A, Merlino, A, Ferraro, G. | | Deposit date: | 2023-01-17 | | Release date: | 2023-06-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Effect of Equatorial Ligand Substitution on the Reactivity with Proteins of Paddlewheel Diruthenium Complexes: Structural Studies.
Inorg.Chem., 62, 2023
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6VDU
 | | Crystal Structure of Dehaloperoxidase B in Complex with cofactor Iron(III) Deuteroporphyrin IX and Substrate Trichlorophenol | | Descriptor: | 1,2-ETHANEDIOL, 2,4,6-trichlorophenol, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Ghiladi, R.A, de Serrano, V.S, McGuire, A, Malewschik, T. | | Deposit date: | 2019-12-27 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Nonnative Heme Incorporation into Multifunctional Globin Increases Peroxygenase Activity an Order and Magnitude Compared to Native Enzyme
To Be Published
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5F8U
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6VDV
 | | Crystal Structure of Dehaloperoxidase B in Complex with cofactor Manganese(III)- Porphyrin and Substrate 4-bromophenol | | Descriptor: | 1,2-ETHANEDIOL, 4-BROMOPHENOL, Dehaloperoxidase B, ... | | Authors: | Ghiladi, R.A, de Serrano, V.S, McGuire, A, Malewschik, T. | | Deposit date: | 2019-12-27 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Nonnative Heme Incorporation into Multifunctional Globin Increases Peroxygenase Activity an Order and Magnitude Compared to Native Enzyme
To Be Published
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8BPH
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8R4Q
 | | Salt inducible kinase 3 in complex with inhibitor | | Descriptor: | 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile, SULFATE ION, Serine/threonine-protein kinase SIK3, ... | | Authors: | Kack, H, Oster, L. | | Deposit date: | 2023-11-14 | | Release date: | 2024-03-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.838 Å) | | Cite: | The structures of salt-inducible kinase 3 in complex with inhibitors reveal determinants for binding and selectivity.
J.Biol.Chem., 300, 2024
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8BQM
 | | X-ray structure of the adduct formed upon reaction of Lysozyme with [Ru2Cl(D-p-FPhF)(O2CCH3)3] (Structure 4) | | Descriptor: | ACETATE ION, CHLORIDE ION, Lysozyme, ... | | Authors: | Teran, A, Merlino, A, Ferraro, G. | | Deposit date: | 2022-11-21 | | Release date: | 2023-06-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Effect of Equatorial Ligand Substitution on the Reactivity with Proteins of Paddlewheel Diruthenium Complexes: Structural Studies.
Inorg.Chem., 62, 2023
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6H1S
 | | Structure of the BM3 heme domain in complex with fluconazole | | Descriptor: | 1,2-ETHANEDIOL, 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, Bifunctional cytochrome P450/NADPH--P450 reductase, ... | | Authors: | Jeffreys, L.N, Munro, A.W.M, Leys, D. | | Deposit date: | 2018-07-12 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Novel insights into P450 BM3 interactions with FDA-approved antifungal azole drugs.
Sci Rep, 9, 2019
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8R8X
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8B2P
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8BFS
 | | Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) in complex with FZ326 | | Descriptor: | 1,2-ETHANEDIOL, 3~{H}-pyrrolo[2,3-c]isoquinolin-5-amine, Calcium/calmodulin-dependent protein kinase type 1D, ... | | Authors: | Kraemer, A, Zhu, W.F, Hernandez-Olmos, V, Proschak, E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-10-26 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) in complex with FZ326
To Be Published
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4RVJ
 | | Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with amprenavir | | Descriptor: | HIV-1 protease, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | | Authors: | Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Mitsuya, H. | | Deposit date: | 2014-11-26 | | Release date: | 2016-05-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Enhanced antiviral activity by the P2-tris-tetrahydrofuran moiety of GRL-0519, a novel nonpeptidic HIV-1 protease inhibitor (PI), against multi-PI-resistant and highly darunavir-resistant strains of HIV-1
To be Published
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5F8T
 | | The crystal structure of human Plasma Kallikrein in complex with its peptide inhibitor pkalin-2 | | Descriptor: | CYS-PRO-LYS-ARG-PHE-M70-ALA-LEU-PHE-CYS, Plasma kallikrein light chain, SULFATE ION, ... | | Authors: | Xu, M, Jiang, L, Xu, P, Luo, Z, Andreasen, P, Huang, M. | | Deposit date: | 2015-12-09 | | Release date: | 2016-12-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The crystal structure of human Plasma Kallikrein in complex with its peptide inhibitor pkalin-2
To Be Published
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8R4O
 | | Salt inducible kinase 3 in complex with inhibitor | | Descriptor: | 2-[bis(fluoranyl)methoxy]-4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-~{N}-[(1~{R},2~{S})-2-fluoranylcyclopropyl]-6-methoxy-benzamide, SULFATE ION, Serine/threonine-protein kinase SIK3, ... | | Authors: | Kack, H, Oster, L. | | Deposit date: | 2023-11-14 | | Release date: | 2024-03-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.725 Å) | | Cite: | The structures of salt-inducible kinase 3 in complex with inhibitors reveal determinants for binding and selectivity.
J.Biol.Chem., 300, 2024
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6UVT
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6H1T
 | | Structure of the BM3 heme domain in complex with clotrimazole | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, ... | | Authors: | Jeffreys, L.N, Munro, A.W.M, Leys, D. | | Deposit date: | 2018-07-12 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Novel insights into P450 BM3 interactions with FDA-approved antifungal azole drugs.
Sci Rep, 9, 2019
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5FEL
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8QZF
 | | Heme-domain BM3 mutant T268E | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Bifunctional cytochrome P450/NADPH--P450 reductase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Opperman, D.J, Ebrecht, A.C, Aschenbrenner, J.C. | | Deposit date: | 2023-10-27 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Revisiting strategies and their combinatorial effect for introducing peroxygenase activity in CYP102A1 (P450BM3)
Mol Catal, 557, 2024
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6V1C
 | | Crystal structure of human trefoil factor 3 in complex with its cognate ligand | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-beta-D-galactopyranose, Trefoil factor 3 | | Authors: | Jarva, M.A, Lingford, J.P, John, A, Scott, N.E, Goddard-Borger, E.D. | | Deposit date: | 2019-11-20 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Trefoil factors share a lectin activity that defines their role in mucus.
Nat Commun, 11, 2020
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6H6I
 | | Ferric murine neuroglobin Gly-loop mutant | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Exertier, C, Vallone, B, Savino, C, Freda, I, Montemiglio, L.C, Cerutti, G, Scaglione, A, Parisi, G. | | Deposit date: | 2018-07-27 | | Release date: | 2019-04-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Proximal and distal control for ligand binding in neuroglobin: role of the CD loop and evidence for His64 gating.
Sci Rep, 9, 2019
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8BEM
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