5EYJ
 
 | | Crystal structure of murine neuroglobin mutant V101F at 240 MPa pressure | | Descriptor: | Neuroglobin, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | | Authors: | Colloc'h, N, Girard, E, Vallone, B, Prange, T. | | Deposit date: | 2015-11-25 | | Release date: | 2016-10-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Determinants of neuroglobin plasticity highlighted by joint coarse-grained simulations and high pressure crystallography.
Sci Rep, 7, 2017
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4QMS
 | | MST3 in complex with DASATINIB | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, ... | | Authors: | Olesen, S.H, Watts, C, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2014-06-16 | | Release date: | 2015-07-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.883 Å) | | Cite: | Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Chemmedchem, 11, 2016
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8Q1Z
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5EZ5
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8PYP
 | | 25 micrometer HEWL crystals solved at room-temperature using fixed-target serial crystallography. | | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION | | Authors: | Mason, T.J, Carrillo, M, Beale, J.H, Padeste, C. | | Deposit date: | 2023-07-25 | | Release date: | 2023-08-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Micro-structured polymer fixed targets for serial crystallography at synchrotrons and XFELs.
Iucrj, 10, 2023
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8PVP
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric compound FGJG18 | | Descriptor: | Casein kinase II subunit alpha, SULFATE ION, ~{N}-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]isoquinoline-5-sulfonamide | | Authors: | Kraemer, A, Greco, F, Gerninghaus, J, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-07-18 | | Release date: | 2023-09-20 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Synthesis and evaluation of chemical linchpins for highly selective CK2 alpha targeting.
Eur.J.Med.Chem., 276, 2024
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7ZOS
 | | Class 1 Phytoglobin from Sugar beet (BvPgb1.2) | | Descriptor: | CYANIDE ION, HEXACYANOFERRATE(3-), Non-symbiotic hemoglobin class 1, ... | | Authors: | Nyblom, M, Christensen, S, Eriksson, N, Bulow, L. | | Deposit date: | 2022-04-26 | | Release date: | 2022-09-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Oxidative Implications of Substituting a Conserved Cysteine Residue in Sugar Beet Phytoglobin BvPgb 1.2.
Antioxidants, 11, 2022
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4QO9
 | | MST3 IN COMPLEX WITH Danusertib | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Olesen, S.H, Watts, C, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2014-06-19 | | Release date: | 2015-07-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Chemmedchem, 11, 2016
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5F00
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-[3-[(3-chloro-8-quinolyl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine | | Descriptor: | (5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | | Deposit date: | 2015-11-27 | | Release date: | 2016-02-24 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
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6YZH
 | | Crystal structure of P8C9 bound to CK2alpha | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Casein kinase II subunit alpha, GLYCEROL, ... | | Authors: | Atkinson, E, Iegre, J, Brear, P, Baker, D, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2020-05-07 | | Release date: | 2021-05-19 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Development of small cyclic peptides targeting the CK2 alpha / beta interface.
Chem.Commun.(Camb.), 58, 2022
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6TS7
 | | Coagulation factor XI protease domain in complex with active site inhibitor | | Descriptor: | 2-[2-[[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methoxy]phenyl]ethanoic acid, Coagulation factor XI | | Authors: | Renatus, M, Schiering, N. | | Deposit date: | 2019-12-20 | | Release date: | 2020-07-08 | | Last modified: | 2020-08-26 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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4QP7
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8PM3
 | | Crystal structure of MAP2K6 with a covalent compound GCL94 | | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 6, ~{N}-[3-(2-azanylpyridin-4-yl)phenyl]propanamide | | Authors: | Wang, G.Q, Seidler, N, Roehm, S, Gehringer, M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-06-28 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of MAP2K6 with a covalent compound GCL94
To Be Published
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6HBN
 | | HIGH-SALT STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA/CSKN2A1 GENE PRODUCT) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR THN27 | | Descriptor: | 5-propan-2-yl-4-prop-2-enoxy-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione, CHLORIDE ION, Casein kinase II subunit alpha, ... | | Authors: | Niefind, K, Hochscherf, J, Dimper, V, Witulski, B, Lindenblatt, D, Jose, J, Le Borgne, M. | | Deposit date: | 2018-08-10 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Diacritic Binding of an Indenoindole Inhibitor by CK2 alpha Paralogs Explored by a Reliable Path to Atomic Resolution CK2 alpha ' Structures.
Acs Omega, 4, 2019
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4Q2A
 | | WNK1: A chloride sensor via autophosphorylation | | Descriptor: | BROMIDE ION, Serine/threonine-protein kinase WNK1 | | Authors: | Piala, A, Moon, T, Akella, R, He, H, Cobb, M.H, Goldsmith, E. | | Deposit date: | 2014-04-07 | | Release date: | 2014-05-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Chloride Sensing by WNK1 Involves Inhibition of Autophosphorylation.
Sci.Signal., 7, 2014
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6YV6
 | | Crystal Structure of Serine protease SplB N2K/N3Q/S154R from Staphylococcus aureus | | Descriptor: | DI(HYDROXYETHYL)ETHER, PENTAETHYLENE GLYCOL, Serine protease | | Authors: | Rangel Pereira, M.R, Brear, P, Knyphausen, P, Jermutus, L, Hollfelder, F. | | Deposit date: | 2020-04-27 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Crystal Structure of Serine protease SplB N2K/N3Q/S154R from Staphylococcus aureus
to be published
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4Q7X
 | | Neutrophil serine protease 4 (PRSS57) apo form 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Serine protease 57, ... | | Authors: | Eigenbrot, C, Lin, S.J, Dong, K.C. | | Deposit date: | 2014-04-25 | | Release date: | 2014-09-03 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structures of neutrophil serine protease 4 reveal an unusual mechanism of substrate recognition by a trypsin-fold protease.
Structure, 22, 2014
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8PVO
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric compound FG5 | | Descriptor: | 1,2-ETHANEDIOL, 2-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]ethanamine, Casein kinase II subunit alpha, ... | | Authors: | Kraemer, A, Greco, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-07-18 | | Release date: | 2023-09-20 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Synthesis and evaluation of chemical linchpins for highly selective CK2 alpha targeting.
Eur.J.Med.Chem., 276, 2024
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6U3K
 | | The crystal structure of 4-(pyridin-2-yl)benzoate-bound CYP199A4 | | Descriptor: | 4-(pyridin-2-yl)benzoic acid, CHLORIDE ION, Cytochrome P450, ... | | Authors: | Podgorski, M.N, Bruning, J.B, Bell, S.G. | | Deposit date: | 2019-08-21 | | Release date: | 2020-02-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Biophysical Techniques for Distinguishing Ligand Binding Modes in Cytochrome P450 Monooxygenases.
Biochemistry, 59, 2020
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8PH7
 | | X-ray structure of the adduct formed upon reaction of Lysozyme with [Ru2Cl(DPhF)(O2CCH3)3] in condition A | | Descriptor: | Lysozyme C, SODIUM ION, SUCCINIC ACID, ... | | Authors: | Teran, A, Ferraro, G, Merlino, A. | | Deposit date: | 2023-06-19 | | Release date: | 2023-09-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.406 Å) | | Cite: | Steric hindrance and charge influence on the cytotoxic activity and protein binding properties of diruthenium complexes.
Int.J.Biol.Macromol., 253, 2023
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8PH6
 | | X-ray structure of the adduct formed upon reaction of Lysozyme with K2[Ru2(DPhF)(CO3)3] in condition B | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Lysozyme C, Ru2(DPhF)(CO3)2(Formate), ... | | Authors: | Teran, A, Ferraro, G, Merlino, A. | | Deposit date: | 2023-06-19 | | Release date: | 2023-09-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Steric hindrance and charge influence on the cytotoxic activity and protein binding properties of diruthenium complexes.
Int.J.Biol.Macromol., 253, 2023
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6HGL
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4QAG
 | | Structure of a dihydroxycoumarin active-site inhibitor in complex with the RNASE H domain of HIV-1 reverse transcriptase | | Descriptor: | (7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H | | Authors: | Himmel, D.M, Ho, W.C, Arnold, E. | | Deposit date: | 2014-05-04 | | Release date: | 2014-06-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.712 Å) | | Cite: | Structure of a Dihydroxycoumarin Active-Site Inhibitor in Complex with the RNase H Domain of HIV-1 Reverse Transcriptase and Structure-Activity Analysis of Inhibitor Analogs.
J.Mol.Biol., 426, 2014
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8PH8
 | | X-ray structure of the adduct formed upon reaction of Lysozyme with [Ru2Cl(DPhF)2(O2CCH3)2] in condition A | | Descriptor: | 1-oxidanyl-2,4,6,8-tetraphenyl-2,4,6,8-tetraza-1$l^{4},5$l^{3}-diruthenabicyclo[3.3.0]octane, Lysozyme C, SODIUM ION, ... | | Authors: | Teran, A, Ferraro, G, Merlino, A. | | Deposit date: | 2023-06-19 | | Release date: | 2023-09-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Steric hindrance and charge influence on the cytotoxic activity and protein binding properties of diruthenium complexes.
Int.J.Biol.Macromol., 253, 2023
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5EXL
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