4ZE2
 
 | | Saccharomyces cerevisiae CYP51 (Lanosterol 14-alpha demethylase) Y140H mutant complexed with itraconazole | | Descriptor: | 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sagatova, A, Keniya, M.V, Wilson, R, Monk, B.C, Tyndall, J.D.A. | | Deposit date: | 2015-04-20 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Triazole resistance mediated by mutations of a conserved active site tyrosine in fungal lanosterol 14 alpha-demethylase.
Sci Rep, 6, 2016
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6RA5
 | | Human tnik in complex with compound 9 | | Descriptor: | 5-bromanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-8-amine, MAGNESIUM ION, TRAF2 and NCK-interacting protein kinase | | Authors: | Read, J.A. | | Deposit date: | 2019-04-05 | | Release date: | 2020-05-06 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Tool inhibitors and assays to interrogate the biology of the TRAF2 and NCK interacting kinase
To Be Published
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8VB1
 | | Crystal structure of HIV-1 protease with GS-9770 | | Descriptor: | (2S)-2-{(3M)-4-chloro-3-[1-(difluoromethyl)-1H-1,2,4-triazol-5-yl]phenyl}-2-[(2E,4R)-4-[4-(2-cyclopropyl-2H-1,2,3-triazol-4-yl)phenyl]-2-imino-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]ethyl [1-(difluoromethyl)cyclopropyl]carbamate, HIV-1 protease | | Authors: | Lansdon, E.B. | | Deposit date: | 2023-12-11 | | Release date: | 2024-03-06 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Preclinical characterization of a non-peptidomimetic HIV protease inhibitor with improved metabolic stability.
Antimicrob.Agents Chemother., 68, 2024
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6R8J
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4ZJ0
 | | The crystal structure of monomer Q108K:K40L:Y60W CRBPII bound to all-trans-retinal | | Descriptor: | ACETATE ION, RETINAL, Retinol-binding protein 2 | | Authors: | Nossoni, Z, Assar, Z, Wang, W, Vasileiou, C, Borhan, B, Geiger, J.H. | | Deposit date: | 2015-04-28 | | Release date: | 2016-05-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Domain-Swapped Dimers of Intracellular Lipid-Binding Proteins: Evidence for Ordered Folding Intermediates.
Structure, 24, 2016
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4Z5Q
 | | Crystal structure of the LnmZ cytochrome P450 hydroxylase from the leinamycin biosynthetic pathway of Streptomyces atroolivaceus S-140 at 1.8 A resolution | | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, CHLORIDE ION, Cytochrome P450 hydroxylase, ... | | Authors: | Ma, M, Lohman, J, Rudolf, J, Miller, M.D, Cao, H, Osipiuk, J, Joachimiak, A, Phillips Jr, G.N, Shen, B, Midwest Center for Structural Genomics (MCSG), Enzyme Discovery for Natural Product Biosynthesis (NatPro) | | Deposit date: | 2015-04-02 | | Release date: | 2015-08-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Crystal structure of the LnmZ cytochrome P450 hydroxylase from the leinamycin biosynthetic pathway of Streptomyces atroolivaceus S-140
To be Published
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3MPT
 | | Crystal structure of P38 kinase in complex with a pyrrole-2-carboxamide inhibitor | | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 14, N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-pyrrole-2-carboxamide | | Authors: | Somers, D.O. | | Deposit date: | 2010-04-27 | | Release date: | 2010-07-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | The discovery and initial optimisation of pyrrole-2-carboxamides as inhibitors of p38alpha MAP kinase.
Bioorg.Med.Chem.Lett., 20, 2010
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3MB6
 | | Human CK2 catalytic domain in complex with a difurane derivative inhibitor (CPA) | | Descriptor: | Casein kinase II subunit alpha, SULFATE ION, naphtho[2,1-b:7,6-b']difuran-2,8-dicarboxylic acid | | Authors: | Reiser, J.-B, Prudent, R, Claude, C. | | Deposit date: | 2010-03-25 | | Release date: | 2010-05-05 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | New potent dual inhibitors of CK2 and Pim kinases: discovery and structural insights.
Faseb J., 24, 2010
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8UYH
 | | Structure of AMP-PNP-bound Pediculus humanus (Ph) PINK1 dimer | | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Serine/threonine-protein kinase Pink1, ... | | Authors: | Gan, Z.Y, Kirk, N.S, Leis, A, Komander, D. | | Deposit date: | 2023-11-13 | | Release date: | 2024-01-31 | | Method: | ELECTRON MICROSCOPY (2.84 Å) | | Cite: | Interaction of PINK1 with nucleotides and kinetin.
Sci Adv, 10, 2024
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3LZS
 | | Crystal Structure of HIV-1 CRF01_AE Protease in Complex with Darunavir | | 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, HIV-1 protease | | Authors: | Schiffer, C.A, Bandaranayake, R.M. | | Deposit date: | 2010-03-01 | | Release date: | 2010-08-11 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The Effect of Clade-Specific Sequence Polymorphisms on HIV-1 Protease Activity and Inhibitor Resistance Pathways.
J.Virol., 84, 2010
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4ZMP
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8UZ0
 | | Straight actin filament from Arp2/3 branch junction sample (ADP) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ... | | Authors: | Chavali, S.S, Chou, S.Z, Sindelar, C.V. | | Deposit date: | 2023-11-14 | | Release date: | 2024-01-31 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Cryo-EM structures reveal how phosphate release from Arp3 weakens actin filament branches formed by Arp2/3 complex.
Nat Commun, 15, 2024
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8V14
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4ZMZ
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3M11
 | | Crystal Structure of Aurora A Kinase complexed with inhibitor | | Descriptor: | 1-(4-{2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea, Serine/threonine-protein kinase 6 | | Authors: | Wu, J.S, Leou, J.S, Coumar, M.S, Hsieh, H.P, Wu, S.Y. | | Deposit date: | 2010-03-03 | | Release date: | 2011-03-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Fast-forwarding hit to lead: aurora and epidermal growth factor receptor kinase inhibitor lead identification
J.Med.Chem., 53, 2010
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6RA6
 | | Ferric murine neuroglobin Gly-loop44-47/F106A mutant | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Exertier, C, Freda, I, Montemiglio, L.C, Savino, C, Vallone, B. | | Deposit date: | 2019-04-05 | | Release date: | 2020-03-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Lack of orientation selectivity of the heme insertion in murine neuroglobin revealed by resonance Raman spectroscopy.
Febs J., 287, 2020
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3M35
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3M3B
 | | The roles of glutamates and metal ions in a rationally designed nitric oxide reductase based on myoglobin: Zn(II)-I107E FeBMb (Zn(II) binding to FeB site) | | Descriptor: | Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ZINC ION | | Authors: | Lin, Y.-W, Yeung, N, Gao, Y.-G, Miner, K.D, Tian, S, Robinson, H, Lu, Y. | | Deposit date: | 2010-03-08 | | Release date: | 2010-05-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Roles of glutamates and metal ions in a rationally designed nitric oxide reductase based on myoglobin.
Proc.Natl.Acad.Sci.USA, 107, 2010
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3M4V
 | | Crystal structure of the A330P mutant of cytochrome P450 BM3 | | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Yang, W, Whitehouse, C.J.C, Bell, S.G, Bartlam, M, Wong, L.L, Rao, Z. | | Deposit date: | 2010-03-12 | | Release date: | 2011-03-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis for the properties of two single-site proline mutants of CYP102A1 (P450BM3)
Chembiochem, 11, 2010
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6R5H
 | | Major aspartyl peptidase 1 from C. neoformans | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, ... | | Authors: | Krystufek, R, Sacha, P, Brynda, J, Konvalinka, J. | | Deposit date: | 2019-03-25 | | Release date: | 2021-04-07 | | Last modified: | 2021-06-09 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Re-emerging Aspartic Protease Targets: Examining Cryptococcus neoformans Major Aspartyl Peptidase 1 as a Target for Antifungal Drug Discovery.
J.Med.Chem., 64, 2021
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6R61
 | | Major aspartyl peptidase 1 from C. neoformans in complex with Inhibitor LP258 | | Descriptor: | (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-(pyridin-2-ylmethyl)-1,4,9-triazacyclotricosane-2,5,10-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Krystufek, R, Sacha, P, Brynda, J, Konvalinka, J. | | Deposit date: | 2019-03-26 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Major aspartyl peptidase 1 from C. neoformans in complex with Inhibitor LP258
To Be Published
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6R6A
 | | Major aspartyl peptidase 1 from C. neoformans | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, Endopeptidase, ... | | Authors: | Krystufek, R, Sacha, P, Brynda, J, Konvalinka, J. | | Deposit date: | 2019-03-26 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Re-emerging Aspartic Protease Targets: Examining Cryptococcus neoformans Major Aspartyl Peptidase 1 as a Target for Antifungal Drug Discovery.
J.Med.Chem., 64, 2021
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6RQ9
 | | CYP121 in complex with O-methyl dicyclotyrosine | | Descriptor: | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mycocyclosin synthase, ... | | Authors: | Poddar, H, Levy, C. | | Deposit date: | 2019-05-15 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct.
J.Med.Chem., 62, 2019
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4ZF8
 | | Cytochrome P450 pentamutant from BM3 with bound Metyrapone | | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, METYRAPONE, NICKEL (II) ION, ... | | Authors: | Rogers, W.E, Othman, T, Heidary, D.K, Huxford, T. | | Deposit date: | 2015-04-21 | | Release date: | 2016-07-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.766 Å) | | Cite: | Effect of Mutation and Substrate Binding on the Stability of Cytochrome P450BM3 Variants.
Biochemistry, 55, 2016
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4ZHC
 | | Siderocalin-mediated recognition and cellular uptake of actinides | | Descriptor: | ACETATE ION, N-{2-[bis(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl)amino]ethyl}-1-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxamide, Neutrophil gelatinase-associated lipocalin, ... | | Authors: | Allred, B.E, Rupert, P.B, Gauny, S.S, An, D.D, Ralston, C.Y, Sturzbecher-Hoehne, M, Strong, R.K, Abergel, R.J. | | Deposit date: | 2015-04-24 | | Release date: | 2015-08-05 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Siderocalin-mediated recognition, sensitization, and cellular uptake of actinides.
Proc.Natl.Acad.Sci.USA, 112, 2015
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