6PQ6
 
 | | The crystal structure of 3-methoxybenzoate-bound CYP199A4 | | Descriptor: | 3-methoxybenzoic acid, CHLORIDE ION, Cytochrome P450, ... | | Authors: | Podgorski, M.N, Bell, S.G, Bruning, J.B. | | Deposit date: | 2019-07-08 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.658 Å) | | Cite: | Investigation of the requirements for efficient and selective cytochrome P450 monooxygenase catalysis across different reactions.
J.Inorg.Biochem., 203, 2019
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3KHV
 | | Crystal Structures of Urokinase-type Plasminogen Activator in Complex with 4-(Aminomethyl) Benzoic Acid and 4-(Aminomethyl-phenyl)-methanol | | Descriptor: | SULFATE ION, TRIETHYLENE GLYCOL, Urokinase-type plasminogen activator, ... | | Authors: | Jiang, L.-G, Zhao, G.-X, Bian, X.-B, Yuan, C, Huang, Z.-X, Huang, M.-D. | | Deposit date: | 2009-10-30 | | Release date: | 2009-12-01 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal Structures of Urokinase-type Plasminogen Activator in Complex with 4-(Aminomethyl) Benzoic Acid and 4-(Aminomethyl-phenyl)-methanol
CHIN.J.STRUCT.CHEM., 28, 2009
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6PQS
 | | The crystal structure of 4-methylbenzoate-bound CYP199A4 | | Descriptor: | 4-METHYLBENZOIC ACID, CHLORIDE ION, Cytochrome P450, ... | | Authors: | Podgorski, M.N, Bruning, J.B, Bell, S.G. | | Deposit date: | 2019-07-10 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Investigation of the requirements for efficient and selective cytochrome P450 monooxygenase catalysis across different reactions.
J.Inorg.Biochem., 203, 2019
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3KKQ
 | | Crystal structure of M-Ras P40D in complex with GDP | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Ras-related protein M-Ras | | Authors: | Muraoka, S, Shima, F, Liao, J, Ijiri, Y, Matsumoto, K, Ye, M, Inoue, T, Kataoka, T. | | Deposit date: | 2009-11-06 | | Release date: | 2010-06-16 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structural basis for conformational dynamics of GTP-bound Ras protein
J.Biol.Chem., 285, 2010
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6PRS
 | | The crystal structure of 3-ethoxybenzoate-bound CYP199A4 | | Descriptor: | 3-ethoxybenzoic acid, CHLORIDE ION, Cytochrome P450, ... | | Authors: | Podgorski, M.N, Bruning, J.B, Bell, S.G. | | Deposit date: | 2019-07-11 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.373 Å) | | Cite: | Investigation of the requirements for efficient and selective cytochrome P450 monooxygenase catalysis across different reactions.
J.Inorg.Biochem., 203, 2019
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4XHK
 | | PIM1 kinase in complex with Compound 1s | | Descriptor: | 2-(2,6-difluorophenyl)-N-{4-[(3S)-pyrrolidin-3-yloxy]pyridin-3-yl}-1,3-thiazole-4-carboxamide, Serine/threonine-protein kinase pim-1 | | Authors: | Marcotte, D.J, Silvian, L.F. | | Deposit date: | 2015-01-05 | | Release date: | 2015-02-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based design of low-nanomolar PIM kinase inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
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3KKV
 | | Structure of PKA with a protein Kinase B-selective inhibitor. | | Descriptor: | (2S)-1-{[6-furan-3-yl-5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxy}-3-(1H-indol-3-yl)propan-2-amine, PKI kinase inhibitor, cAMP-dependent protein kinase catalytic subunit alpha | | Authors: | Elkins, P.A, Concha, N.O. | | Deposit date: | 2009-11-06 | | Release date: | 2010-12-22 | | Last modified: | 2014-12-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of PKA with a protein Kinase B-selective inhibitor.
To be Published
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4XKX
 | | Crystal structure of BACE1 in complex with 2-aminooxazoline 3-azaxanthene inhibitor 28 | | Descriptor: | (5S)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2015-01-12 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of 2-aminooxazoline 3-azaxanthenes as orally efficacious beta-secretase inhibitors for the potential treatment of Alzheimer's disease.
Bioorg.Med.Chem.Lett., 25, 2015
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3KB7
 | | Crystal structure of Polo-like kinase 1 in complex with a pyrazoloquinazoline inhibitor | | Descriptor: | 8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide, L(+)-TARTARIC ACID, Serine/threonine-protein kinase PLK1, ... | | Authors: | Bossi, R.T, Bertrand, J.A. | | Deposit date: | 2009-10-20 | | Release date: | 2010-05-19 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Identification of 4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline derivatives as a new class of orally and selective Polo-like kinase 1 inhibitors
J.Med.Chem., 53, 2010
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6P9B
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3KFF
 | | Major mouse urinary protein IV complexed with 2-sec-butyl-4,5-dihydrothiazole | | Descriptor: | 2-[(1R)-1-methylpropyl]-4,5-dihydro-1,3-thiazole, 2-[(1S)-1-methylpropyl]-4,5-dihydro-1,3-thiazole, CHLORIDE ION, ... | | Authors: | Perez-Miller, S, Zou, Q, Hurley, T.D. | | Deposit date: | 2009-10-27 | | Release date: | 2010-06-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (0.96 Å) | | Cite: | High resolution X-ray structures of mouse major urinary protein nasal isoform in complex with pheromones.
Protein Sci., 19, 2010
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6PLB
 | | Adducts formed after 1 month in the reaction of dichlorido(1,3-dimethylbenzimida zol-2-ylidene)(eta5-pentamethylcyclopentadienyl)iridium(III) with HEWL | | Descriptor: | 2-(1-chloranyl-2,3,4,5,6-pentamethyl-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexan-1-yl)-1,3-dimethyl-benzimidazole, Lysozyme, SODIUM ION | | Authors: | Sullivan, M.P, Hartinger, C.G, Goldstone, D.C. | | Deposit date: | 2019-06-30 | | Release date: | 2020-11-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Probing the Paradigm of Promiscuity for N-Heterocyclic Carbene Complexes and their Protein Adduct Formation.
Angew.Chem.Int.Ed.Engl., 2021
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3KH4
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4XP2
 | | Crystal structure of ERK2 in complex with an inhibitor | | Descriptor: | 1-phenyl-1H-1,2,4-triazole-3,5-diamine, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | | Authors: | Gelin, M, Allemand, F, Labesse, G, Guichou, J.F. | | Deposit date: | 2015-01-16 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.748 Å) | | Cite: | Combining `dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography.
Acta Crystallogr.,Sect.D, 71, 2015
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6PDI
 | | Human PIM1 bound to benzothiophene inhibitor 224 | | Descriptor: | 1,2-ETHANEDIOL, 4-(5-{[(3-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide, GLYCEROL, ... | | Authors: | Godoi, P.H.C, Fala, A.M, Santiago, A.S, Ramos, P.Z, Sriranganadane, D, Mascarello, A, Segretti, N, Azevedo, H, Guimaraes, C.R.W, Arruda, P, Elkins, J.M, Counago, R.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-06-19 | | Release date: | 2019-07-24 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Human PIM1
To Be Published
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3KHT
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3KID
 | | The Crystal Structures of 2-Aminobenzothiazole-based Inhibitors in Complexes with Urokinase-type Plasminogen Activator | | Descriptor: | Urokinase-type plasminogen activator, ethyl 2-amino-1,3-benzothiazole-6-carboxylate | | Authors: | Jiang, L.-G, Yu, H.Y, Yuan, C, Wang, J.D, Chen, L.Q, Meehan, E.J, Huang, Z.-X, Huang, M.-D. | | Deposit date: | 2009-11-01 | | Release date: | 2009-12-01 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Crystal Structures of 2-Aminobenzothiazole-based Inhibitors in Complexes with Urokinase-type Plasminogen Activator
CHIN.J.STRUCT.CHEM., 28, 2009
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4XRY
 | | Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex | | Descriptor: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Johnson, E.F, Fan, Y. | | Deposit date: | 2015-01-21 | | Release date: | 2015-05-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
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3L4D
 | | Crystal structure of sterol 14-alpha demethylase (CYP51) from Leishmania infantum in complex with fluconazole | | Descriptor: | 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, 3,6,9,12,15-PENTAOXATRICOSAN-1-OL, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Lepesheva, G.I, Hargrove, T.Y, Wawrzak, Z, Waterman, M.R. | | Deposit date: | 2009-12-19 | | Release date: | 2009-12-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Substrate Preferences and Catalytic Parameters Determined by Structural Characteristics of Sterol 14{alpha}-Demethylase (CYP51) from Leishmania infantum.
J.Biol.Chem., 286, 2011
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4XW6
 | | X-ray structure of PKAc with ADP, free phosphate ion, CP20, magnesium ions | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Gerlits, O, Tian, J, Das, A, Taylor, S, Langan, P, Heller, T.W, Kovalevsky, A. | | Deposit date: | 2015-01-28 | | Release date: | 2015-05-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Phosphoryl Transfer Reaction Snapshots in Crystals: INSIGHTS INTO THE MECHANISM OF PROTEIN KINASE A CATALYTIC SUBUNIT.
J.Biol.Chem., 290, 2015
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8TDQ
 | | SFX-XFEL structure of CYP121 cocrystallized with substrate cYY | | Descriptor: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Nguyen, R.C, Dasgupta, M, Bhowmick, A, Kern, J.F, Liu, A. | | Deposit date: | 2023-07-04 | | Release date: | 2023-11-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | In Situ Structural Observation of a Substrate- and Peroxide-Bound High-Spin Ferric-Hydroperoxo Intermediate in the P450 Enzyme CYP121.
J.Am.Chem.Soc., 145, 2023
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3KF0
 | | HIV Protease with fragment 4D9 bound | | Descriptor: | (1S,2S)-2-methylcyclohexanol, BETA-MERCAPTOETHANOL, DIMETHYL SULFOXIDE, ... | | Authors: | Stout, C.D, Perryman, A.L. | | Deposit date: | 2009-10-27 | | Release date: | 2010-02-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fragment-based screen against HIV protease.
Chem.Biol.Drug Des., 75, 2010
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3KFS
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3KDC
 | | Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I) in Complex with KNI-10074 | | Descriptor: | (4R)-3-[(2S,3S)-3-{[(2,6-dichlorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, CHLORIDE ION, GLYCEROL, ... | | Authors: | Chufan, E.E, Kawasaki, Y, Freire, E, Amzel, L.M. | | Deposit date: | 2009-10-22 | | Release date: | 2010-03-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | How much binding affinity can be gained by filling a cavity?
Chem.Biol.Drug Des., 75, 2010
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4XCR
 | | Monomeric Human Cu,Zn Superoxide dismutase, loops IV and VII deleted, apo form, mutant I35A | | Descriptor: | Superoxide dismutase [Cu-Zn] | | Authors: | Wang, H, Logan, D.T, Danielsson, J, Mu, X, Binolfi, A, Theillet, F, Bekei, B, Lang, L, Wennerstrom, H, Selenko, P, Oliveberg, M. | | Deposit date: | 2014-12-18 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.602 Å) | | Cite: | Thermodynamics of protein destabilization in live cells.
Proc. Natl. Acad. Sci. U.S.A., 112, 2015
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