5VTT
 
 | | Dehaloperoxidase B Y38F mutant | | Descriptor: | Dehaloperoxidase B, GLYCEROL, OXYGEN MOLECULE, ... | | Authors: | Carey, L.M, Ghiladi, R.A. | | Deposit date: | 2017-05-18 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.903 Å) | | Cite: | Probing the Structure-Function Relationship of a Multifunctional Enzyme using Crystallographic Diffraction Methods
Thesis, North Carolina State University, 2017
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5VUA
 | | Pim1 Kinase in complex with a benzofuranone inhibitor | | Descriptor: | (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-c]pyridin-3-ylmethylidene)-1-benzofuran-3-one, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Parker, L.J. | | Deposit date: | 2017-05-18 | | Release date: | 2017-12-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach
J Chem Inf Model, 57, 2017
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4Q7Z
 | | Neutrophil serine protease 4 (PRSS57) with phe-phe-arg-chloromethylketone (FFR-cmk) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | | 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 (1.4 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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4Q5J
 | | Crystal structure of SeMet derivative BRI1 in complex with BKI1 | | Descriptor: | BRI1 kinase inhibitor 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Protein BRASSINOSTEROID INSENSITIVE 1 | | Authors: | Wang, J, Wang, J, Chen, L, Wu, J.W, Wang, Z.X. | | Deposit date: | 2014-04-17 | | Release date: | 2014-10-29 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.772 Å) | | Cite: | Structural insights into the negative regulation of BRI1 signaling by BRI1-interacting protein BKI1.
Cell Res., 24, 2014
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5VZN
 | | Wild-type sperm whale myoglobin with nitric oxide | | Descriptor: | GLYCEROL, Myoglobin, NITRIC OXIDE, ... | | Authors: | Wang, B, Thomas, L.M, Richter-Addo, G.B. | | Deposit date: | 2017-05-29 | | Release date: | 2018-06-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Nitrosyl Myoglobins and Their Nitrite Precursors: Crystal Structural and Quantum Mechanics and Molecular Mechanics Theoretical Investigations of Preferred Fe -NO Ligand Orientations in Myoglobin Distal Pockets.
Biochemistry, 57, 2018
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5VD0
 | | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH MK1775 | | Descriptor: | 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, DI(HYDROXYETHYL)ETHER, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2017-04-01 | | Release date: | 2017-08-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
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5VFJ
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4Q03
 | | Second-site screening of K-Ras in the presence of covalently attached first-site ligands | | Descriptor: | 4-bromobenzenethiol, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Sun, Q, Phan, J, Friberg, A, Camper, D.V, Olejniczak, E.T, Fesik, S.W. | | Deposit date: | 2014-03-31 | | Release date: | 2014-09-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.201 Å) | | Cite: | A method for the second-site screening of K-Ras in the presence of a covalently attached first-site ligand.
J.Biomol.Nmr, 60, 2014
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5VJ3
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5VJA
 | | Crystal Structure of human zipper-interacting protein kinase (ZIPK, alias DAPK3) in complex with a pyrazolo[3,4-d]pyrimidinone ligand (HS38) | | Descriptor: | (2R)-2-{[1-(3-chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}propanamide, DIMETHYL SULFOXIDE, Death-associated protein kinase 3, ... | | Authors: | Carlson, D.A, Singer, M.R, Sutherland, C, Redondo, C, Alexander, L, Hughes, P.F, Knapp, S, MacDonald, J.A, Haystead, T.A.J. | | Deposit date: | 2017-04-19 | | Release date: | 2018-08-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Targeting Pim Kinases and DAPK3 to Control Hypertension.
Cell Chem Biol, 25, 2018
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4Q1Y
 | | Mutations Outside the Active Site of HIV-1 Protease Alter Enzyme Structure and Dynamic Ensemble of the Active Site to Confer Drug Resistance | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETATE ION, PHOSPHATE ION, ... | | Authors: | Ragland, D.A, Nalam, M.N.L, Cao, H, Nalivaika, E.A, Cai, Y, Kurt-Yilmaz, N, Schiffer, C.A. | | Deposit date: | 2014-04-04 | | Release date: | 2015-02-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Drug resistance conferred by mutations outside the active site through alterations in the dynamic and structural ensemble of HIV-1 protease.
J.Am.Chem.Soc., 136, 2014
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5VIZ
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5VQ1
 | | Crystal structure of human KRAS Q61A mutant in complex with GDP | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Xu, S, Long, B, Boris, G, Ni, S, Kennedy, M.A. | | Deposit date: | 2017-05-07 | | Release date: | 2017-12-06 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structural insight into the rearrangement of the switch I region in GTP-bound G12A K-Ras.
Acta Crystallogr D Struct Biol, 73, 2017
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5VQ9
 | | Structure of human TRIP13, Apo form | | Descriptor: | Pachytene checkpoint protein 2 homolog | | Authors: | Ye, Q, Corbett, K.D. | | Deposit date: | 2017-05-08 | | Release date: | 2017-06-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.02 Å) | | Cite: | The AAA+ ATPase TRIP13 remodels HORMA domains through N-terminal engagement and unfolding.
EMBO J., 36, 2017
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4N8T
 | | Human hemoglobin nitric oxide adduct | | Descriptor: | Hemoglobin subunit alpha, Hemoglobin subunit beta, NITRIC OXIDE, ... | | Authors: | Yi, J, Richter-Addo, G.B. | | Deposit date: | 2013-10-18 | | Release date: | 2014-10-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic characterization of the nitric oxide derivative of R-state human hemoglobin.
Nitric Oxide, 39, 2014
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4N9R
 | | X-ray structure of the complex between hen egg white lysozyme and pentacholrocarbonyliridate(III) (1 day) | | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION, ... | | Authors: | Petruk, A.A, Bikiel, D.E, Vergara, A, Merlino, A. | | Deposit date: | 2013-10-21 | | Release date: | 2015-12-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Interaction between proteins and Ir based CO releasing molecules: mechanism of adduct formation and CO release.
Inorg.Chem., 53, 2014
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4MPW
 | | Human beta-tryptase co-crystal structure with [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzofuran-3,5-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone) | | Descriptor: | ACETATE ION, CHLORIDE ION, TRIETHYLENE GLYCOL, ... | | Authors: | White, A, Stein, A.J, Suto, R. | | Deposit date: | 2013-09-13 | | Release date: | 2015-03-18 | | Last modified: | 2019-09-25 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A Novel, Nonpeptidic, Orally Active Bivalent Inhibitor of Human beta-Tryptase.
Pharmacology, 102, 2018
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4MQA
 | | Human beta-tryptase co-crystal structure with {(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone) | | Descriptor: | SULFATE ION, TETRAETHYLENE GLYCOL, Tryptase alpha/beta-1, ... | | Authors: | White, A, Lakshminarasimhan, D, Suto, R. | | Deposit date: | 2013-09-16 | | Release date: | 2015-03-18 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Target-directed self-assembly of homodimeric drugs
To be Published
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4MQJ
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4MNX
 | | Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK811 | | Descriptor: | 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one, GLYCEROL, SULFATE ION, ... | | Authors: | Chen, S, Pojer, F, Heinis, C. | | Deposit date: | 2013-09-11 | | Release date: | 2014-02-05 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Peptide ligands stabilized by small molecules.
Angew.Chem.Int.Ed.Engl., 53, 2014
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5VUC
 | | Pim1 Kinase in complex with a benzofuranone inhibitor | | Descriptor: | (2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one, GLYCEROL, Serine/threonine-protein kinase pim-1 | | Authors: | Parker, L.J. | | Deposit date: | 2017-05-18 | | Release date: | 2017-12-13 | | Last modified: | 2018-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach
J Chem Inf Model, 57, 2017
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4MPX
 | | Human beta-tryptase co-crystal structure with [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzothiene-4,2-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, SULFATE ION, ... | | Authors: | White, A, Stein, A.J, Suto, R. | | Deposit date: | 2013-09-13 | | Release date: | 2015-03-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Target-directed self-assembly of homodimeric drugs
To be Published
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4MWL
 | | Shanghai N9 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Neuraminidase, ... | | Authors: | Wu, Y, Qi, J.X, Gao, F, Gao, G.F. | | Deposit date: | 2013-09-25 | | Release date: | 2013-11-20 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Characterization of two distinct neuraminidases from avian-origin human-infecting H7N9 influenza viruses
Cell Res., 23, 2013
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4MX0
 | | Shanghai N9-peramivir | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(1-ACETYLAMINO-2-ETHYL-BUTYL)-4-GUANIDINO-2-HYDROXY-CYCLOPENTANECARBOXYLIC ACID, CALCIUM ION, ... | | Authors: | Wu, Y, Qi, J.X, Gao, F, Gao, G.F. | | Deposit date: | 2013-09-25 | | Release date: | 2013-11-20 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.101 Å) | | Cite: | Characterization of two distinct neuraminidases from avian-origin human-infecting H7N9 influenza viruses
Cell Res., 23, 2013
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5VLO
 | | The structure of human CamKII with bound inhibitor | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Calcium/calmodulin-dependent protein kinase type II subunit delta, N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide | | Authors: | Somoza, J.R, Villasenor, A.G. | | Deposit date: | 2017-04-25 | | Release date: | 2017-08-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Inhibitors of CamKII
To Be Published
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