7OCV
 
 | | Human TNKS1 in complex with 3-[4-(1-Hydroxy-1-methyl-ethyl)-phenyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one | | Descriptor: | 6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one, ACETATE ION, Poly [ADP-ribose] polymerase, ... | | Authors: | Musil, D, Lehmann, M, Buchstaller, H.-P. | | Deposit date: | 2021-04-28 | | Release date: | 2021-07-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.432 Å) | | Cite: | Optimization of a Screening Hit toward M2912, an Oral Tankyrase Inhibitor with Antitumor Activity in Colorectal Cancer Models.
J.Med.Chem., 64, 2021
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1CIE
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6ZAT
 | | Nitrite-bound copper nitrite reductase from Bradyrhizobium sp. ORS 375 (two-domain) at 1.0 A resolution (unrestrained full matrix refinement by SHELX) | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, COPPER (II) ION, Copper-containing nitrite reductase, ... | | Authors: | Rose, S.L, Antonyuk, S.V, Sasaki, D, Yamashita, K, Hirata, K, Ueno, G, Ago, H, Eady, R.R, Tosha, T, Yamamoto, M, Hasnain, S.S. | | Deposit date: | 2020-06-05 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | An unprecedented insight into the catalytic mechanism of copper nitrite reductase from atomic-resolution and damage-free structures.
Sci Adv, 7, 2021
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6Z3G
 | | Repulsive Guidance Molecule A (RGMA) in complex with Growth Differentiation Factor 5 (GDF5) | | Descriptor: | CITRIC ACID, Growth/differentiation factor 5, Repulsive guidance molecule A | | Authors: | Malinauskas, T, Peer, T.V, Bishop, B, Muller, T.D, Siebold, C. | | Deposit date: | 2020-05-20 | | Release date: | 2020-07-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Repulsive guidance molecules lock growth differentiation factor 5 in an inhibitory complex.
Proc.Natl.Acad.Sci.USA, 117, 2020
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1TT8
 | | CHORISMATE LYASE WITH PRODUCT, 1.0 A RESOLUTION | | Descriptor: | Chorismate-pyruvate lyase, P-HYDROXYBENZOIC ACID | | Authors: | Gallagher, D.T, Mayhew, M, Holden, M.J, Vilker, V, Howard, A. | | Deposit date: | 2004-06-22 | | Release date: | 2004-12-28 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Structural analysis of ligand binding and catalysis in chorismate lyase.
Arch.Biochem.Biophys., 445, 2006
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4W1O
 | | PDE4D complexed with inhibitor | | Descriptor: | N-(3,5-dichloropyridin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methoxy]-4-methoxybenzamide, ZINC ION, cAMP-specific 3',5'-cyclic phosphodiesterase 4D | | Authors: | Sorensen, M.D. | | Deposit date: | 2014-08-14 | | Release date: | 2014-11-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery and Early Clinical Development of 2-{6-[2-(3,5-Dichloro-4-pyridyl)acetyl]-2,3-dimethoxyphenoxy}-N-propylacetamide (LEO 29102), a Soft-Drug Inhibitor of Phosphodiesterase 4 for Topical Treatment of Atopic Dermatitis
J.Med.Chem, 57, 2014
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4W1W
 | | Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with 7-(diethylamino)-3-(thiophene-2-carbonyl)-2H-chromen-2-one | | Descriptor: | 1,2-ETHANEDIOL, 7-(diethylamino)-3-(thiophen-2-ylcarbonyl)-2H-chromen-2-one, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, ... | | Authors: | Finzel, B.C, Ran, D. | | Deposit date: | 2014-08-13 | | Release date: | 2015-02-04 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Target-Based Identification of Whole-Cell Active Inhibitors of Biotin Biosynthesis in Mycobacterium tuberculosis.
Chem.Biol., 22, 2015
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6ZAS
 | | Damage-free as-isolated copper nitrite reductase from Bradyrhizobium sp. ORS 375 (two-domain) determined by serial femtosecond rotation crystallography | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, SULFATE ION | | Authors: | Rose, S.L, Antonyuk, S.V, Sasaki, D, Yamashita, K, Hirata, K, Ueno, G, Ago, H, Eady, R.R, Tosha, T, Yamamoto, M, Hasnain, S.S. | | Deposit date: | 2020-06-05 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | An unprecedented insight into the catalytic mechanism of copper nitrite reductase from atomic-resolution and damage-free structures.
Sci Adv, 7, 2021
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6QSO
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6YYL
 | | Crystal structure of S. pombe Mei2 RRM3 domain | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Meiosis protein mei2, ... | | Authors: | Graille, M, Hazra, D. | | Deposit date: | 2020-05-05 | | Release date: | 2020-12-23 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | A scaffold lncRNA shapes the mitosis to meiosis switch.
Nat Commun, 12, 2021
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4W84
 | | Crystal structure of XEG5A, a GH5 xyloglucan-specific endo-beta-1,4-glucanase from ruminal metagenomic library, in the native form | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MAGNESIUM ION, Xyloglucan-specific endo-beta-1,4-glucanase | | Authors: | Santos, C.R, Cordeiro, R.L, Wong, D.W.S, Murakami, M.T. | | Deposit date: | 2014-08-22 | | Release date: | 2015-03-11 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Structural Basis for Xyloglucan Specificity and alpha-d-Xylp(1 6)-d-Glcp Recognition at the -1 Subsite within the GH5 Family.
Biochemistry, 54, 2015
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7SF1
 | | SARS-CoV-2 Main Protease (Mpro) in Complex with ML1001 | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | | Deposit date: | 2021-10-02 | | Release date: | 2022-10-05 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations.
Sci Transl Med, 16, 2024
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4UYP
 | | High resolution structure of the third cohesin ScaC in complex with the ScaB dockerin with a mutation in the N-terminal helix (IN to SI) from Acetivibrio cellulolyticus displaying a type I interaction. | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Cameron, K, Alves, V.D, Bule, P, Ferreira, L.M.A, Fontes, C.M.G.A, Najmudin, S. | | Deposit date: | 2014-09-02 | | Release date: | 2015-04-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Cell-surface Attachment of Bacterial Multienzyme Complexes Involves Highly Dynamic Protein-Protein Anchors.
J. Biol. Chem., 290, 2015
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8BQ3
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7S3T
 | | NzeB Diketopiperazine Dimerase Mutant: Q68I-G87A-A89G-I90V | | Descriptor: | (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | Authors: | Harris, N.R, Shende, V.V, Sanders, J.N, Newmister, S.A, Khatri, Y, Movassaghi, M, Houk, K.N, Sherman, D.H. | | Deposit date: | 2021-09-08 | | Release date: | 2022-10-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Molecular Dynamics Simulations Guide Chimeragenesis and Engineered Control of Chemoselectivity in Diketopiperazine Dimerases.
Angew.Chem.Int.Ed.Engl., 2023
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1U36
 | | Crystal structure of WLAC mutant of dimerisation domain of NF-kB p50 transcription factor | | Descriptor: | Nuclear factor NF-kappa-B p105 subunit | | Authors: | Chirgadze, D.Y, Demydchuk, M, Becker, M, Moran, S, Paoli, M. | | Deposit date: | 2004-07-21 | | Release date: | 2004-08-17 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Snapshot of Protein Structure Evolution Reveals Conservation of Functional Dimerization through Intertwined Folding
Structure, 12, 2004
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6Z47
 | | Smooth muscle myosin shutdown state heads region | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Myosin heavy chain 11, ... | | Authors: | Scarff, C.A, Carrington, G, Casas Mao, D, Chalovich, J.M, Knight, P.J, Ranson, N.A, Peckham, M. | | Deposit date: | 2020-05-22 | | Release date: | 2020-12-09 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (6.3 Å) | | Cite: | Structure of the shutdown state of myosin-2.
Nature, 588, 2020
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5JA4
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6QLX
 | | Cathepsin-K in complex with fluoro-oxa-azabicyclo[3.3.0]octanyl containing inhibitor | | Descriptor: | Cathepsin K, ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{S},6~{a}~{S})-6-fluoranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-thiophen-2-yl-benzamide | | Authors: | Derbyshire, D.J. | | Deposit date: | 2019-02-01 | | Release date: | 2020-02-19 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Successful development of 3-oxohexahydrofuropyrrole amino acid amides as inhibitors of Cathepsin-K.
To Be Published
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7O82
 | | The L-arginine/agmatine antiporter from E. coli at 1.7 A resolution | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Arginine/agmatine antiporter, DECANE, ... | | Authors: | Jeckelmann, J.M, Ilgue, H, Kalbermatter, D, Fotiadis, D. | | Deposit date: | 2021-04-14 | | Release date: | 2021-09-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | High-resolution structure of the amino acid transporter AdiC reveals insights into the role of water molecules and networks in oligomerization and substrate binding.
Bmc Biol., 19, 2021
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1K9L
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1KCB
 | | Crystal Structure of a NO-forming Nitrite Reductase Mutant: an Analog of a Transition State in Enzymatic Reaction | | Descriptor: | COPPER (II) ION, Nitrite Reductase | | Authors: | Liu, S.Q, Chang, T, Liu, M.Y, LeGall, J, Chang, W.C, Zhang, J.P, Liang, D.C, Chang, W.R. | | Deposit date: | 2001-11-07 | | Release date: | 2003-11-04 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal structure of a NO-forming nitrite reductase mutant: an analog of a transition state in enzymatic reaction
Biochem.Biophys.Res.Commun., 302, 2003
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6QPW
 | | Structural basis of cohesin ring opening | | Descriptor: | MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Sister chromatid cohesion protein 1, ... | | Authors: | Panne, D, Muir, K.W, Li, Y, Weis, F. | | Deposit date: | 2019-02-15 | | Release date: | 2020-02-05 | | Last modified: | 2020-03-18 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | The structure of the cohesin ATPase elucidates the mechanism of SMC-kleisin ring opening.
Nat.Struct.Mol.Biol., 27, 2020
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6Z3L
 | | Repulsive Guidance Molecule C (RGMC, Hemojuvelin, HJV, HFE2) in complex with Growth Differentiation Factor 5 (GDF5) | | Descriptor: | Growth/differentiation factor 5, Hemojuvelin | | Authors: | Malinauskas, T, Peer, T.V, Bishop, B, Muller, T.D, Siebold, C. | | Deposit date: | 2020-05-20 | | Release date: | 2020-07-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.513 Å) | | Cite: | Repulsive guidance molecules lock growth differentiation factor 5 in an inhibitory complex.
Proc.Natl.Acad.Sci.USA, 117, 2020
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1U3Y
 | | Crystal structure of ILAC mutant of dimerisation domain of NF-kB p50 transcription factor | | Descriptor: | Nuclear factor NF-kappa-B p105 subunit | | Authors: | Chirgadze, D.Y, Demydchuk, M, Becker, M, Moran, S, Paoli, M. | | Deposit date: | 2004-07-22 | | Release date: | 2004-08-17 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | Snapshot of Protein Structure Evolution Reveals Conservation of Functional Dimerization through Intertwined Folding
Structure, 12, 2004
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