6FIQ
 
 | | DDR1, 1-(1H-indazole-5-carbonyl)-5'-methoxy-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one, 1.790A, P212121, Rfree=23.8% | | Descriptor: | 1-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[(2~{S})-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one, CHLORIDE ION, Epithelial discoidin domain-containing receptor 1 | | Authors: | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | Deposit date: | 2018-01-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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6BTO
 | | BMP1 complexed with (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid | | Descriptor: | (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid, 1,2-ETHANEDIOL, Bone morphogenetic protein 1, ... | | Authors: | Gampe, R, Shewchuk, L. | | Deposit date: | 2017-12-07 | | Release date: | 2018-08-08 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
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5AAN
 | | Crystal structure of Drosophila NCS-1 bound to penothiazine FD44 | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, CALCIUM ION, CG5907-PA, ... | | Authors: | Chaves-Sanjuan, A, Infantes, L, Sanchez-Barrena, M.J. | | Deposit date: | 2015-07-27 | | Release date: | 2017-01-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Interference of the complex between NCS-1 and Ric8a with phenothiazines regulates synaptic function and is an approach for fragile X syndrome.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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4ZAM
 | | Crystal structure of SHV-1 beta-lactamase bound to avibactam | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE | | Authors: | Krishnan, N, van den Akker, F. | | Deposit date: | 2015-04-13 | | Release date: | 2016-01-27 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Inhibition of Klebsiella beta-Lactamases (SHV-1 and KPC-2) by Avibactam: A Structural Study.
Plos One, 10, 2015
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7CLH
 | | Crystal structure of TTK kinase domain in complex with compound 19 | | Descriptor: | 2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | | Authors: | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | | Deposit date: | 2020-07-21 | | Release date: | 2021-05-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.
J.Med.Chem., 64, 2021
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4H2A
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4Q0Y
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3KGR
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4Q6K
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5DZS
 | | 1.5 Angstrom Crystal Structure of Shikimate Dehydrogenase 1 from Peptoclostridium difficile. | | Descriptor: | SULFATE ION, Shikimate dehydrogenase (NADP(+)) | | Authors: | Minasov, G, Wawrzak, Z, Shuvalova, L, Dubrovska, I, Flores, K, Grimshaw, S, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-09-26 | | Release date: | 2015-10-07 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | 1.5 Angstrom Crystal Structure of Shikimate Dehydrogenase 1 from Peptoclostridium difficile.
To Be Published
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2VPO
 | | High resolution structure of the periplasmic binding protein TeaA from TeaABC TRAP transporter of Halomonas elongata in complex with hydroxyectoine | | Descriptor: | (4S,5S)-5-HYDROXY-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, MAGNESIUM ION, PERIPLASMIC SUBSTRATE BINDING PROTEIN | | Authors: | Kuhlmann, S.I, Terwisscha van Scheltinga, A.C, Bienert, R, Kunte, H.J, Ziegler, C. | | Deposit date: | 2008-03-03 | | Release date: | 2008-08-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 1.55 A Structure of the Ectoine Binding Protein Teaa of the Osmoregulated Trap-Transporter Teaabc from Halomonas Elongata.
Biochemistry, 47, 2008
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4LGO
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3K9B
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6CGR
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5J8O
 | | Structure of human Programmed cell death 1 ligand 1 (PD-L1) with low molecular mass inhibitor | | Descriptor: | (2R)-1-({3-bromo-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)piperidine-2-carboxylic acid, Programmed cell death 1 ligand 1 | | Authors: | Zak, K.M, Grudnik, P, Guzik, K, Zieba, B.J, Musielak, B, Doemling, P, Dubin, G, Holak, T.A. | | Deposit date: | 2016-04-08 | | Release date: | 2016-04-27 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis for small molecule targeting of the programmed death ligand 1 (PD-L1).
Oncotarget, 7, 2016
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4LBA
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6LYA
 | | PylRS C-terminus domain mutant bound with 1-Methyl-L-tryptophan and AMPNP | | Descriptor: | 1,2-ETHANEDIOL, 1-Methyl-L-tryptophan, MAGNESIUM ION, ... | | Authors: | Weng, J.H, Tsai, M.D, Wang, Y.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-07-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.590702 Å) | | Cite: | Probing the Active Site of Deubiquitinase USP30 with Noncanonical Tryptophan Analogues.
Biochemistry, 59, 2020
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7YMG
 | | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 2-({3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}amino)-3-(1H-indol-3-yl)propan-1-ol | | Descriptor: | (2S)-2-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-3-(1H-indol-3-yl)propan-1-ol, Bromodomain-containing protein 4, FORMIC ACID, ... | | Authors: | Kim, J.H, Lee, B.I. | | Deposit date: | 2022-07-28 | | Release date: | 2023-01-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal structure of [1,2,4]triazolo[4,3-b]pyridazine derivatives as BRD4 bromodomain inhibitors and structure-activity relationship study.
Sci Rep, 13, 2023
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7YQ9
 | | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with N-[2-(1H-indol-3-yl)ethyl]-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-amine | | Descriptor: | Bromodomain-containing protein 4, CHLORIDE ION, FORMIC ACID, ... | | Authors: | Kim, J.H, Lee, B.I. | | Deposit date: | 2022-08-05 | | Release date: | 2023-01-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of [1,2,4]triazolo[4,3-b]pyridazine derivatives as BRD4 bromodomain inhibitors and structure-activity relationship study.
Sci Rep, 13, 2023
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6LLF
 | | Biphenyl-2,2',3-triol-soaked resting complex of Oxy and Fd in carbazole 1,9a-dioxygenase | | Descriptor: | 1,2-ETHANEDIOL, 3-(2-hydroxyphenyl)benzene-1,2-diol, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Wang, Y.X, Suzuki-Minakuchi, C, Nojiri, H. | | Deposit date: | 2019-12-23 | | Release date: | 2021-01-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Biphenyl-2,2',3-triol-soaked resting complex of Oxy and Fd in carbazole 1,9a-dioxygenase
To Be Published
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3BOM
 | | Crystal structure of trout hemoglobin at 1.35 Angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, Hemoglobin subunit alpha-4, Hemoglobin subunit beta-4, ... | | Authors: | Aranda IV, R, Bingman, C.A, Bitto, E, Wesenberg, G.E, Richards, M, Phillips Jr, G.N, Center for Eukaryotic Structural Genomics (CESG) | | Deposit date: | 2007-12-17 | | Release date: | 2008-01-08 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Trout Hemoglobin Crystal Structure at 1.35 Angstroms Resolution.
To be Published
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4ZYF
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5ZJ1
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5EOB
 | | Crystal structure of CMET in complex with novel inhibitor | | Descriptor: | 6-[bis(fluoranyl)-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline, Hepatocyte growth factor receptor | | Authors: | Liu, Q, Chen, T, Xu, Y. | | Deposit date: | 2015-11-10 | | Release date: | 2016-10-19 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of 6-(difluoro(6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl)quinoline as a highly potent and selective c-Met inhibitor
Eur.J.Med.Chem., 116, 2016
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5A56
 | | The structure of GH101 from Streptococcus pneumoniae TIGR4 in complex with 1-O-methyl-T-antigen | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CITRIC ACID, ... | | Authors: | Gregg, K.J, Suits, M.D.L, Deng, L, Vocadlo, D.J, Boraston, A.B. | | Deposit date: | 2015-06-16 | | Release date: | 2015-09-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Analysis of a Family 101 Glycoside Hydrolase in Complex with Carbohydrates Reveals Insights into Its Mechanism.
J.Biol.Chem., 290, 2015
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