4OAR
 
 | | Progesterone receptor with bound ulipristal acetate and a peptide from the co-repressor SMRT | | Descriptor: | Peptide from Nuclear receptor corepressor 2, Progesterone receptor, [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopen ta[a]phenanthren-17-yl] acetate | | Authors: | Petit-Topin, I, Fay, M.R, Resche-Rigon, M, Ulmann, A, Gainer, E, Rafestin-Oblin, M.-E, Fagart, J. | | Deposit date: | 2014-01-06 | | Release date: | 2014-10-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Molecular determinants of the recognition of ulipristal acetate by oxo-steroid receptors.
J.Steroid Biochem.Mol.Biol., 144PB, 2014
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7MZX
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7NKV
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6Y31
 | | NG domain of human SRP54 T117 deletion mutant | | Descriptor: | Signal recognition particle 54 kDa protein | | Authors: | Juaire, K.D, Lapouge, K, Becker, M.M.M, Kotova, I, Haas, M, Carapito, R, Wild, K, Bahram, S, Sinning, I. | | Deposit date: | 2020-02-17 | | Release date: | 2020-09-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (4.001 Å) | | Cite: | Structural and Functional Impact of SRP54 Mutations Causing Severe Congenital Neutropenia.
Structure, 29, 2021
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6Y4D
 | | Crystal structure of a short-chain dehydrogenase/reductase (SDR) from Zephyranthes treatiae in complex with NADP+ | | Descriptor: | GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, short-chain dehydrogenase/reductase (SDR) | | Authors: | Sautner, V, Steimle, S, Roth, S, Mueller, M, Tittmann, K. | | Deposit date: | 2020-02-20 | | Release date: | 2020-04-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crossing the Border: From Keto- to Imine Reduction in Short-Chain Dehydrogenases/Reductases.
Chembiochem, 21, 2020
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3CLX
 | | Crystal structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac005 | | Descriptor: | (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide, Baculoviral IAP repeat-containing protein 4, ZINC ION | | Authors: | Milani, M, Mastrangelo, E, Cossu, F. | | Deposit date: | 2008-03-20 | | Release date: | 2008-10-28 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Targeting the X-linked inhibitor of apoptosis protein through 4-substituted azabicyclo[5.3.0]alkane smac mimetics. Structure, activity, and recognition principles.
J.Mol.Biol., 384, 2008
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7O21
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4OYO
 | | Human solAC Complexed with 4-(2-Chlorophenyl)-3-methyl-1H-pyrazole | | Descriptor: | 4-(2-chlorophenyl)-5-methyl-1H-pyrazole, Adenylate cyclase type 10, GLYCEROL | | Authors: | Vinkovic, M. | | Deposit date: | 2014-02-12 | | Release date: | 2014-04-02 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal structure of human soluble adenylate cyclase reveals a distinct, highly flexible allosteric bicarbonate binding pocket.
Chemmedchem, 9, 2014
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4OZ3
 | | Human solAC Complexed with 4-phenyl-3-(trifluoromethyl)-1H-pyrazole | | Descriptor: | 4-phenyl-3-(trifluoromethyl)-1H-pyrazole, Adenylate cyclase type 10, GLYCEROL | | Authors: | Vinkovic, M. | | Deposit date: | 2014-02-13 | | Release date: | 2014-04-02 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of human soluble adenylate cyclase reveals a distinct, highly flexible allosteric bicarbonate binding pocket.
Chemmedchem, 9, 2014
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7NUU
 | | Crystal structure of human AMDHD2 in complex with Zn | | Descriptor: | GLYCEROL, N-acetylglucosamine-6-phosphate deacetylase, ZINC ION | | Authors: | Ruegenberg, S, Kroef, V, Baumann, U, Denzel, M.S. | | Deposit date: | 2021-03-14 | | Release date: | 2021-04-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.836 Å) | | Cite: | GFPT2/GFAT2 and AMDHD2 act in tandem to control the hexosamine pathway.
Elife, 11, 2022
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4OYB
 | | Crystal Structure Analysis of the solAC | | Descriptor: | Adenylate cyclase type 10, GLYCEROL, ethyl 2-[3-[(4-azanyl-1,2,5-oxadiazol-3-yl)carbonyl]phenoxy]ethanoate | | Authors: | Vinkovic, M. | | Deposit date: | 2014-02-11 | | Release date: | 2014-04-02 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of human soluble adenylate cyclase reveals a distinct, highly flexible allosteric bicarbonate binding pocket.
Chemmedchem, 9, 2014
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7NUT
 | | Crystal structure of human AMDHD2 in complex with Zn and GlcN6P | | Descriptor: | 2-amino-2-deoxy-6-O-phosphono-alpha-D-glucopyranose, N-acetylglucosamine-6-phosphate deacetylase, ZINC ION | | Authors: | Ruegenberg, S, Kroef, V, Baumann, U, Denzel, M.S. | | Deposit date: | 2021-03-14 | | Release date: | 2021-04-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.898 Å) | | Cite: | GFPT2/GFAT2 and AMDHD2 act in tandem to control the hexosamine pathway.
Elife, 11, 2022
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7NXJ
 | | Crystal structure of human Cdk13/Cyclin K in complex with the inhibitor THZ531 | | Descriptor: | Cyclin-K, Cyclin-dependent kinase 13, N-[4-[(3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylamino)butanamide | | Authors: | Anand, K, Greifenberg, A.K, Kaltheuner, I.H, Geyer, M. | | Deposit date: | 2021-03-18 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Structure-activity relationship study of THZ531 derivatives enables the discovery of BSJ-01-175 as a dual CDK12/13 covalent inhibitor with efficacy in Ewing sarcoma.
Eur.J.Med.Chem., 221, 2021
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8QDC
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3642 (compound 1 in publication) | | Descriptor: | (phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[[iminomethyl-(phenylmethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M. | | Deposit date: | 2023-08-28 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Development of an active-site titrant for SARS-CoV-2 main protease as an indispensable tool for evaluating enzyme kinetics.
Acta Pharm Sin B, 14, 2024
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4OA3
 | | Crystal structure of the BA42 protein from BIZIONIA ARGENTINENSIS | | Descriptor: | CALCIUM ION, PROTEIN BA42 | | Authors: | Otero, L.H, Klinke, S, Aran, M, Pellizza, L, Goldbaum, F.A, Cicero, D. | | Deposit date: | 2014-01-03 | | Release date: | 2014-08-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Solution and crystal structure of BA42, a protein from the Antarctic bacterium Bizionia argentinensis comprised of a stand-alone TPM domain.
Proteins, 82, 2014
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7NXK
 | | Crystal structure of human Cdk12/Cyclin K in complex with the inhibitor BSJ-01-175 | | Descriptor: | (E)-N-[4-[(1R,3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide, Cyclin-K, Cyclin-dependent kinase 12 | | Authors: | Anand, K, Dust, S, Kaltheuner, I.H, Geyer, M. | | Deposit date: | 2021-03-18 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure-activity relationship study of THZ531 derivatives enables the discovery of BSJ-01-175 as a dual CDK12/13 covalent inhibitor with efficacy in Ewing sarcoma.
Eur.J.Med.Chem., 221, 2021
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6YRD
 | | SFX structure of dye-type peroxidase DtpB in the ferryl state | | Descriptor: | MAGNESIUM ION, OXYGEN ATOM, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Lucic, M, Axford, D.A, Owen, R.L, Worrall, J.A.R, Hough, M.A. | | Deposit date: | 2020-04-20 | | Release date: | 2021-01-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Serial Femtosecond Zero Dose Crystallography Captures a Water-Free Distal Heme Site in a Dye-Decolorising Peroxidase to Reveal a Catalytic Role for an Arginine in Fe IV =O Formation.
Angew.Chem.Int.Ed.Engl., 59, 2020
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7WCQ
 | | Crystal structure of HIV-1 protease in complex with lactam derivative 1 | | Descriptor: | (3R,4R)-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-4-oxidanyl-pyrrolidin-2-one, Protease | | Authors: | Kojima, E, Iimuro, A, Nakajima, M, Kinuta, H, Asada, N, Sako, Y, Nakata, Z, Uemura, K, Arita, S, Miki, S, Wakasa-Morimoto, C, Tachibana, Y, Fumoto, M. | | Deposit date: | 2021-12-20 | | Release date: | 2022-11-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.011 Å) | | Cite: | Pocket-to-Lead: Structure-Based De Novo Design of Novel Non-peptidic HIV-1 Protease Inhibitors Using the Ligand Binding Pocket as a Template.
J.Med.Chem., 65, 2022
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4OOQ
 | | apo-dUTPase from Arabidopsis thaliana | | Descriptor: | Deoxyuridine 5'-triphosphate nucleotidohydrolase, MAGNESIUM ION, SULFATE ION | | Authors: | Inoguchi, N, Bajaj, M, Moriyama, H. | | Deposit date: | 2014-02-03 | | Release date: | 2015-07-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.004 Å) | | Cite: | Structural insights into the mechanism defining substrate affinity in Arabidopsis thaliana dUTPase: the role of tryptophan 93 in ligand orientation.
BMC Res Notes, 8, 2015
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7WBS
 | | Crystal structure of HIV-1 protease in complex with lactam derivative 2 | | Descriptor: | (3~{R},4~{R})-1-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)-3-[4-methylsulfonyl-2-[(2~{S})-1-oxidanylpropan-2-yl]oxy-phenyl]-4-oxidanyl-pyrrolidin-2-one, GLYCEROL, Protease | | Authors: | Kojima, E, Iimuro, A, Nakajima, M, Kinuta, H, Asada, N, Sako, Y, Nakata, Z, Uemura, K, Arita, S, Miki, S, Wakabayashi-Morimoto, C, Tachibana, Y, Fumoto, M. | | Deposit date: | 2021-12-17 | | Release date: | 2022-11-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Pocket-to-Lead: Structure-Based De Novo Design of Novel Non-peptidic HIV-1 Protease Inhibitors Using the Ligand Binding Pocket as a Template.
J.Med.Chem., 65, 2022
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6Y3J
 | | RING-DTC domains of Deltex 2, bound to ADP-ribose | | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, Probable E3 ubiquitin-protein ligase DTX2, ZINC ION | | Authors: | Gabrielssen, M, Buetow, L, Huang, D.T. | | Deposit date: | 2020-02-18 | | Release date: | 2020-09-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | DELTEX2 C-terminal domain recognizes and recruits ADP-ribosylated proteins for ubiquitination.
Sci Adv, 6, 2020
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7NS9
 | | Triphosphate tunnel metalloenzyme from Sulfolobus acidocaldarius in complex with triphosphate and calcium | | Descriptor: | ACETATE ION, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Vogt, M.S, Essen, L.-O, Banerjee, A. | | Deposit date: | 2021-03-05 | | Release date: | 2021-06-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The archaeal triphosphate tunnel metalloenzyme SaTTM defines structural determinants for the diverse activities in the CYTH protein family.
J.Biol.Chem., 297, 2021
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7OH4
 | | Cryo-EM structure of Drs2p-Cdc50p in the E1 state with PI4P and Mg2+ bound | | Descriptor: | (2R)-1-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Timcenko, M, Dieudonne, T, Montigny, C, Boesen, T, Lyons, J.A, Lenoir, G, Nissen, P. | | Deposit date: | 2021-05-09 | | Release date: | 2021-06-09 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural basis of substrate-independent phosphorylation in a P4-ATPase lipid flippase
J.Mol.Biol., 2021
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7O3P
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-116 | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-6-methoxy-1-(4-methylphenyl)sulfonyl-benzimidazole, CALCIUM ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-04-02 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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7OH7
 | | Cryo-EM structure of Drs2p-Cdc50p in the E1-AMPPCP state with PI4P bound | | Descriptor: | (2R)-1-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cell division control protein 50, ... | | Authors: | Timcenko, M, Dieudonne, T, Montigny, C, Boesen, T, Lyons, J.A, Lenoir, G, Nissen, P. | | Deposit date: | 2021-05-09 | | Release date: | 2021-06-09 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structural basis of substrate-independent phosphorylation in a P4-ATPase lipid flippase
J.Mol.Biol., 2021
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