5H8I
 
 | | Crystal structure of Medicago truncatula N-carbamoylputrescine amidohydrolase (MtCPA) in complex with N-(dihydroxymethyl)putrescine | | Descriptor: | (4-azanylbutylamino)methanediol, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Sekula, B, Ruszkowski, M, Malinska, M, Dauter, Z. | | Deposit date: | 2015-12-23 | | Release date: | 2016-04-20 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structural Investigations of N-carbamoylputrescine Amidohydrolase from Medicago truncatula: Insights into the Ultimate Step of Putrescine Biosynthesis in Plants.
Front Plant Sci, 7, 2016
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2RB2
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6V1O
 | | Structure of OXA-48 bound to QPX7728 at 1.80 A | | Descriptor: | (1aR,7bS)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Pemberton, O.A, Chen, Y. | | Deposit date: | 2019-11-20 | | Release date: | 2020-03-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Cyclic Boronic Acid QPX7728, an Ultrabroad-Spectrum Inhibitor of Serine and Metallo-beta-lactamases.
J.Med.Chem., 63, 2020
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1LSX
 | | Crystal structure of the methylimidazole-bound BjFixL heme domain | | Descriptor: | 1-METHYLIMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE, Sensor protein FixL | | Authors: | Hao, B, Isaza, C, Arndt, J, Soltis, M, Chan, M.K. | | Deposit date: | 2002-05-20 | | Release date: | 2002-11-20 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-based mechanism of O2 sensing and ligand discrimination by
the FixL heme domain of Bradyrhizobium japonicum
Biochemistry, 41, 2002
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5HVO
 | | Structure of Aspergillus fumigatus trehalose-6-phosphate synthase B in complex with UDP and validoxylamine A | | Descriptor: | (1S,2S,3R,6S)-4-(HYDROXYMETHYL)-6-{[(1S,2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL]AMINO}CYCLOHEX-4-ENE-1,2,3-TRIOL, Alpha,alpha-trehalose-phosphate synthase (UDP-forming), URIDINE-5'-DIPHOSPHATE | | Authors: | Miao, Y, Brennan, R.G. | | Deposit date: | 2016-01-28 | | Release date: | 2017-05-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.467 Å) | | Cite: | Structural and In Vivo Studies on Trehalose-6-Phosphate Synthase from Pathogenic Fungi Provide Insights into Its Catalytic Mechanism, Biological Necessity, and Potential for Novel Antifungal Drug Design.
MBio, 8, 2017
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6GRA
 | | Human AURKA bound to BRD-7880 | | Descriptor: | 1-[(2~{R},3~{S})-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-methyl-6-oxidanylidene-5-[(2~{S})-1-oxidanylpropan-2-yl]-3,4-dihydro-2~{H}-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea, Aurora kinase A | | Authors: | Abdul Azeez, K.R, Sorrell, F.J, von Delft, F, Bountra, C, Knapp, S, Edwards, A.M, Arrowsmith, C, Elkins, J.M. | | Deposit date: | 2018-06-10 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Aurora kinase A bound to BRD-7880
To Be Published
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7VKE
 | | Crystal structure of human CD38 ECD in complex with UniDab(TM) F11A | | Descriptor: | 1,2-ETHANEDIOL, ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, CHLORIDE ION, ... | | Authors: | Schooten, W.V, Schellenberger, U, Ugamraj, H.S, Manicka, S, Bijpuria, S, Gondu, R.K. | | Deposit date: | 2021-09-29 | | Release date: | 2022-08-03 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | TNB-738, a biparatopic antibody, boosts intracellular NAD+ by inhibiting CD38 ecto-enzyme activity.
Mabs, 14, 2022
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5CBT
 | | Human Cyclophilin D Complexed with Inhibitor | | Descriptor: | 1,2-ETHANEDIOL, FORMIC ACID, POTASSIUM ION, ... | | Authors: | Gibson, R.P, Shore, E, Kershaw, N, Awais, M, Javed, A, Latawiec, D, Pandalaneni, S, Wen, L, Berry, N, O'Neill, P, Sutton, R, Lian, L.Y. | | Deposit date: | 2015-07-01 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Human Cyclophilin D Complexed with Inhibitor
To Be Published
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6DNB
 | | Crystal structure of T110A:S256A mutant human Glutamate oxaloacetate transaminase 1 (GOT1) | | Descriptor: | Aspartate aminotransferase, cytoplasmic, GLYCEROL, ... | | Authors: | Assar, Z, Holt, M.C, Stein, A.J, Lairson, L, Lyssiotis, C.A. | | Deposit date: | 2018-06-06 | | Release date: | 2018-11-14 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Biochemical Characterization and Structure-Based Mutational Analysis Provide Insight into the Binding and Mechanism of Action of Novel Aspartate Aminotransferase Inhibitors.
Biochemistry, 57, 2018
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7KCO
 | | ROR gamma in complex with SCR2 and compound 3 | | Descriptor: | 1-[(2-chlorophenyl)methyl]-N-{[4-(methylsulfonyl)phenyl]methyl}-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxamide, GLYCEROL, Nuclear receptor ROR-gamma, ... | | Authors: | Durbin, J.D, Guo, S.Y, Stout, S.L, Clawson, D.K. | | Deposit date: | 2020-10-06 | | Release date: | 2021-04-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Defining Target Engagement Required for Efficacy In Vivo at the Retinoic Acid Receptor-Related Orphan Receptor C2 (ROR gamma t).
J.Med.Chem., 64, 2021
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5C26
 | | Crystal structure of SYK in complex with compound 1 | | Descriptor: | 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzamide, GLU-VAL-PTR-GLU-SER-PRO, Tyrosine-protein kinase SYK | | Authors: | Han, S, Chang, J. | | Deposit date: | 2015-06-15 | | Release date: | 2015-10-07 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Imidazotriazines: Spleen Tyrosine Kinase (Syk) Inhibitors Identified by Free-Energy Perturbation (FEP).
Chemmedchem, 11, 2016
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2VAD
 | | Monomeric red fluorescent protein, DsRed.M1 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, RED FLUORESCENT PROTEIN, ... | | Authors: | Strongin, D.E, Bevis, B, Khuong, N, Downing, M.E, Strack, R.L, Sundaram, K, Glick, B.S, Keenan, R.J. | | Deposit date: | 2007-08-30 | | Release date: | 2007-11-06 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Structural Rearrangements Near the Chromophore Influence the Maturation Speed and Brightness of Dsred Variants.
Protein Eng.Des.Sel., 20, 2007
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5HNY
 | | Structural basis of backwards motion in kinesin-14: plus-end directed nKn669 in the AMPPNP state | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Shigematsu, H, Yokoyama, T, Kikkawa, M, Shirouzu, M, Nitta, R. | | Deposit date: | 2016-01-19 | | Release date: | 2016-08-10 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (6.3 Å) | | Cite: | Structural Basis of Backwards Motion in Kinesin-1-Kinesin-14 Chimera: Implication for Kinesin-14 Motility
Structure, 24, 2016
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4YF2
 | | Crystal structure of mouse sperm C-type lysozyme-like protein 1 | | Descriptor: | Sperm acrosome membrane-associated protein 3 | | Authors: | Zheng, H, Mandal, A, Shumilin, I.A, Shabalin, I.G, Herr, J.C, Minor, W. | | Deposit date: | 2015-02-24 | | Release date: | 2015-03-11 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Sperm Lysozyme-Like Protein 1 (SLLP1), an intra-acrosomal oolemmal-binding sperm protein, reveals filamentous organization in protein crystal form.
Andrology, 3, 2015
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6RML
 | | Crystal structure of TOPBP1 BRCT0,1,2 in complex with a 53BP1 phosphopeptide | | Descriptor: | 53BP1, DNA topoisomerase 2-binding protein 1 | | Authors: | Day, M, Oliver, A.W, Pearl, L.H. | | Deposit date: | 2019-05-07 | | Release date: | 2019-06-12 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Phosphorylation-mediated interactions with TOPBP1 couple 53BP1 and 9-1-1 to control the G1 DNA damage checkpoint.
Elife, 8, 2019
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6LN1
 | | A natural inhibitor of DYRK1A for treatment of diabetes mellitus | | Descriptor: | 1,3,5,8-tetrakis(oxidanyl)xanthen-9-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Li, H, Chen, L.X, Zheng, M.Z, Zhang, Q.Z, Zhang, C.L, Wu, C.R, Yang, K.Y, Song, Z.R, Wang, Q.Q, Li, C, Zhou, Y.R, Chen, J.C. | | Deposit date: | 2019-12-28 | | Release date: | 2021-10-06 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.699 Å) | | Cite: | A natural DYRK1A inhibitor as a potential stimulator for beta-cell proliferation in diabetes.
Clin Transl Med, 11, 2021
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5UWZ
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7V91
 | | Crystal Structure of the Catalytic Domain of a Family GH19 Chitinase from Gazyumaru, Ficus microcarpa | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Kozome, D, Kubota, T, Ishikawa, K. | | Deposit date: | 2021-08-24 | | Release date: | 2022-04-27 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural Analysis and Construction of a Thermostable Antifungal Chitinase.
Appl.Environ.Microbiol., 88, 2022
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5H6X
 | | The crystal structure of RpoS fragment including a partial region 1.2 and region 2 from intracellular pathogen Legionella pneumophila | | Descriptor: | GLYCEROL, RNA polymerase sigma factor RpoS, SODIUM ION | | Authors: | Zhang, N, Chen, X, Gong, X, Ge, H. | | Deposit date: | 2016-11-15 | | Release date: | 2017-11-22 | | Last modified: | 2025-09-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | High-Resolution Crystal Structure of RpoS Fragment including a Partial Region 1.2 and Region 2 from the Intracellular Pathogen Legionella pneumophila
Crystals, 8, 2018
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6VCY
 | | Crystal structure of Arabidopsis thaliana S-adenosylmethionine Synthase 1 (AtMAT1) in complex with 5'-methylthioadenosine | | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Sekula, B, Ruszkowski, M, Dauter, Z. | | Deposit date: | 2019-12-23 | | Release date: | 2020-02-26 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | S-adenosylmethionine synthases in plants: Structural characterization of type I and II isoenzymes from Arabidopsis thaliana and Medicago truncatula.
Int.J.Biol.Macromol., 151, 2020
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6HMN
 | | POLYADPRIBOSYL GLYCOSIDASE IN COMPLEX WITH PDD00014909 | | Descriptor: | 3-methyl-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-1-(phenylmethyl)quinazoline-2,4-dione, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Tucker, J.A, Brassington, C, Hassall, G. | | Deposit date: | 2018-09-12 | | Release date: | 2018-11-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides.
J.Med.Chem., 61, 2018
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5ZLL
 | | Mutation in the trinuclear site of CotA-laccase: H493C mutant, PH 8.0 | | Descriptor: | 1,2-ETHANEDIOL, COPPER (II) ION, GLYCEROL, ... | | Authors: | Xie, T, Liu, Z.C, Wang, G.G. | | Deposit date: | 2018-03-28 | | Release date: | 2018-05-16 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural Insight into the Allosteric Coupling of Cu1 Site and Trinuclear Cu Cluster in CotA Laccase.
Chembiochem, 19, 2018
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8PKL
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5AJQ
 | | Human LOK (STK10) in complex with Bosutinib | | Descriptor: | 1,2-ETHANEDIOL, 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile, CHLORIDE ION, ... | | Authors: | Elkins, J.M, Salah, E, Pinkas, D.M, Krojer, T, Kopec, J, Bountra, C, Edwards, A.M, Knapp, S. | | Deposit date: | 2015-02-26 | | Release date: | 2015-03-11 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Stk10 with Bosutinib
To be Published
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7BGG
 | | Crystal structure of the heterocyclic toxin methyltransferase from Mycobacterium tuberculosis | | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, SODIUM ION, heterocyclic toxin methyltransferase (Rv0560c) | | Authors: | Denkhaus, L, Sartor, P, Einsle, O, Gerhardt, S, Fetzner, S. | | Deposit date: | 2021-01-07 | | Release date: | 2021-09-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Structural basis of O-methylation of (2-heptyl-)1-hydroxyquinolin-4(1H)-one and related compounds by the heterocyclic toxin methyltransferase Rv0560c of Mycobacterium tuberculosis.
J.Struct.Biol., 213, 2021
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