6R52
 
 | | Crystal structure of PPEP-1(K101A) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Pro-Pro endopeptidase, ZINC ION | | Authors: | Pichlo, C, Baumann, U. | | Deposit date: | 2019-03-24 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.022 Å) | | Cite: | Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1.
J.Biol.Chem., 294, 2019
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7CPK
 | | Xylanase R from Bacillus sp. TAR-1 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, Endo-1,4-beta-xylanase A, ... | | Authors: | Kuwata, K, Suzuki, M, Takita, T, Nakatani, K, Li, T, Katano, Y, Kojima, K, Mizutani, K, Mikami, B, Yatsunami, R, Nakamura, S, Yasukawa, K. | | Deposit date: | 2020-08-07 | | Release date: | 2020-09-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Insight into the mechanism of thermostabilization of GH10 xylanase from Bacillus sp. strain TAR-1 by the mutation of S92 to E.
Biosci.Biotechnol.Biochem., 85, 2021
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6R5A
 | | Crystal structure of PPEP-1(W103F) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Pro-Pro endopeptidase, ZINC ION | | Authors: | Pichlo, C, Baumann, U. | | Deposit date: | 2019-03-24 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1.
J.Biol.Chem., 294, 2019
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5HO6
 | | CRYSTAL STRUCTURE OF CMET IN COMPLEX WITH CMPD. | | Descriptor: | 1-(6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)-3-[2-(morpholin-4-yl)ethyl]urea, Hepatocyte growth factor receptor | | Authors: | Vallee, F, Houtmann, J. | | Deposit date: | 2016-01-19 | | Release date: | 2016-11-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Discovery and Pharmacokinetic and Pharmacological Properties of the Potent and Selective MET Kinase Inhibitor 1-{6-[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl]benzothiazol-2-yl}-3-(2-morpholin-4-ylethyl)urea (SAR125844).
J.Med.Chem., 59, 2016
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6BHS
 | | HIV-1 CA hexamer in complex with IP6, hexagonal crystal form | | Descriptor: | Capsid protein p24, INOSITOL HEXAKISPHOSPHATE | | Authors: | Zadrozny, K, Wagner, J.M, Ganser-Pornillos, B.K, Pornillos, O. | | Deposit date: | 2017-10-31 | | Release date: | 2018-08-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.984 Å) | | Cite: | Inositol phosphates are assembly co-factors for HIV-1.
Nature, 560, 2018
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5Y12
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5HK2
 | | Human sigma-1 receptor bound to 4-IBP | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, N-(1-benzylpiperidin-4-yl)-4-iodobenzamide, SULFATE ION, ... | | Authors: | Schmidt, H.R, Zheng, S, Gurpinar, E.G, Koehl, A, Manglik, A, Kruse, A.C. | | Deposit date: | 2016-01-13 | | Release date: | 2016-04-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crystal structure of the human sigma 1 receptor.
Nature, 532, 2016
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5UIU
 | | Crystal structure of IRAK4 in complex with compound 30 | | Descriptor: | 1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | | Authors: | Han, S, Chang, J.S. | | Deposit date: | 2017-01-14 | | Release date: | 2017-05-24 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
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7N6W
 | | Structure of uncleaved HIV-1 JR-FL Env glycoprotein trimer in state U2 bound to small Molecule HIV-1 Entry Inhibitor BMS-378806 | | Descriptor: | 1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhang, S, Wang, K, Mao, Y. | | Deposit date: | 2021-06-09 | | Release date: | 2021-09-22 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (4.7 Å) | | Cite: | Asymmetric Structures and Conformational Plasticity of the Uncleaved Full-Length Human Immunodeficiency Virus Envelope Glycoprotein Trimer.
J.Virol., 95, 2021
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7N6U
 | | Structure of uncleaved HIV-1 JR-FL Env glycoprotein trimer in state U1 bound to small Molecule HIV-1 Entry Inhibitor BMS-378806 | | Descriptor: | 1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhang, S, Wang, K, Mao, Y. | | Deposit date: | 2021-06-09 | | Release date: | 2021-09-22 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | Asymmetric Structures and Conformational Plasticity of the Uncleaved Full-Length Human Immunodeficiency Virus Envelope Glycoprotein Trimer.
J.Virol., 95, 2021
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5NW0
 | | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-acetamidocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 17) | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-acetamidocyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Gadd, M.S, Soares, P, Ciulli, A. | | Deposit date: | 2017-05-04 | | Release date: | 2017-09-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298).
J. Med. Chem., 61, 2018
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7CPL
 | | Xylanase R from Bacillus sp. TAR-1 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, Endo-1,4-beta-xylanase A, ... | | Authors: | Kuwata, K, Suzuki, M, Takita, T, Nakatani, K, Li, T, Katano, Y, Kojima, K, Mizutani, K, Mikami, B, Yatsunami, R, Nakamura, S, Yasukawa, K. | | Deposit date: | 2020-08-07 | | Release date: | 2020-09-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Insight into the mechanism of thermostabilization of GH10 xylanase from Bacillus sp. strain TAR-1 by the mutation of S92 to E.
Biosci.Biotechnol.Biochem., 85, 2021
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5V4W
 | | Human glucokinase in complex with novel indazole activator. | | Descriptor: | (2S)-2-[4-(cyclopropylsulfonyl)-1H-indazol-1-yl]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide, Glucokinase, IODIDE ION, ... | | Authors: | Skene, R.J, Hosfield, D.J. | | Deposit date: | 2017-03-10 | | Release date: | 2017-05-31 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Discovery of potent and orally active 1,4-disubstituted indazoles as novel allosteric glucokinase activators.
Bioorg. Med. Chem. Lett., 27, 2017
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5HOR
 | | Crystal structure of c-Met-M1250T in complex with SAR125844. | | Descriptor: | 1-(6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)-3-[2-(morpholin-4-yl)ethyl]urea, Hepatocyte growth factor receptor | | Authors: | Vallee, F, Houtmann, J, Marquette, J.-P. | | Deposit date: | 2016-01-19 | | Release date: | 2016-11-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery and Pharmacokinetic and Pharmacological Properties of the Potent and Selective MET Kinase Inhibitor 1-{6-[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl]benzothiazol-2-yl}-3-(2-morpholin-4-ylethyl)urea (SAR125844).
J.Med.Chem., 59, 2016
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5NVZ
 | | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-acetylcyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 16) | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-ethanoylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Gadd, M.S, Soares, P, Ciulli, A. | | Deposit date: | 2017-05-04 | | Release date: | 2017-09-20 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298).
J. Med. Chem., 61, 2018
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6R2T
 | | Aspergillus niger ferulic acid decarboxylase (Fdc) in complex with prFMN (purified in the radical form) and phenylpropiolic acid | | Descriptor: | 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ... | | Authors: | Bailey, S.S, Leys, D. | | Deposit date: | 2019-03-18 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Atomic description of an enzyme reaction dependent on reversible 1,3-dipolar cycloaddition
to be published
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5HLW
 | | Crystal structure of c-Met mutant Y1230H in complex with compound 14 | | Descriptor: | 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(6-{[6-(thiophen-2-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)urea, CHLORIDE ION, Hepatocyte growth factor receptor | | Authors: | Vallee, F, Pouzieux, S, Marquette, J.P, Houtmann, J. | | Deposit date: | 2016-01-15 | | Release date: | 2016-11-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Discovery and Pharmacokinetic and Pharmacological Properties of the Potent and Selective MET Kinase Inhibitor 1-{6-[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl]benzothiazol-2-yl}-3-(2-morpholin-4-ylethyl)urea (SAR125844).
J.Med.Chem., 59, 2016
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6C7F
 | | Crystal structure of human phosphodiesterase 2A with 1-(2-chloro-5-isobutoxy-phenyl)-N,4-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide | | Descriptor: | 1-[2-chloro-5-(2-methylpropoxy)phenyl]-N,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Xu, R, Aertgeerts, K. | | Deposit date: | 2018-01-22 | | Release date: | 2018-08-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Mathematical and Structural Characterization of Strong Nonadditive Structure-Activity Relationship Caused by Protein Conformational Changes.
J. Med. Chem., 61, 2018
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6L48
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6KZX
 | | Crystal structure of E.coli DNA gyrase B in complex with 2-oxo-1,2-dihydroquinoline derivative | | Descriptor: | 3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid, DNA gyrase subunit B | | Authors: | Mima, M, Takeuchi, T, Ushiyama, F. | | Deposit date: | 2019-09-25 | | Release date: | 2020-05-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Lead Identification of 8-(Methylamino)-2-oxo-1,2-dihydroquinoline Derivatives as DNA Gyrase Inhibitors: Hit-to-Lead Generation Involving Thermodynamic Evaluation.
Acs Omega, 5, 2020
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6L11
 | | Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives | | Descriptor: | 5-(2-chloranylphenoxazin-10-yl)-~{N},~{N}-diethyl-pentan-1-amine, Serine/threonine-protein kinase pim-1 | | Authors: | Zhang, W, Xie, Y, Cao, R, Huang, N, Zhou, Y. | | Deposit date: | 2019-09-27 | | Release date: | 2020-05-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors.
J.Chem.Inf.Model., 60, 2020
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6L47
 | | Structure of the human sterol O-acyltransferase 1 in complex with CI-976 | | Descriptor: | 2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide, CHOLESTEROL, Sterol O-acyltransferase 1 | | Authors: | Chen, L, Guan, C, Niu, Y. | | Deposit date: | 2019-10-16 | | Release date: | 2020-04-29 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structural insights into the inhibition mechanism of human sterol O-acyltransferase 1 by a competitive inhibitor.
Nat Commun, 11, 2020
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6FGY
 | | Crystal Structure of Human BACE-1 in Complex with amino-1,4-oxazine compound 4 | | Descriptor: | Beta-secretase 1, ~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide | | Authors: | Rondeau, J.-M, Bourgier, E. | | Deposit date: | 2018-01-11 | | Release date: | 2018-06-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Discovery of amino-1,4-oxazines as potent BACE-1 inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
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6CK6
 | | Crystal Structure of Mnk2-D228G in complex with Inhibitor | | Descriptor: | 6'-[(6-aminopyrimidin-4-yl)amino]-8'-methyl-2'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione, MAP kinase-interacting serine/threonine-protein kinase 2, ZINC ION | | Authors: | Han, Q. | | Deposit date: | 2018-02-27 | | Release date: | 2018-05-09 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3.32 Å) | | Cite: | Structure-based Design of Pyridone-Aminal eFT508 Targeting Dysregulated Translation by Selective Mitogen-activated Protein Kinase Interacting Kinases 1 and 2 (MNK1/2) Inhibition.
J. Med. Chem., 61, 2018
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6CDR
 | | Human CtBP1 (28-378) | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, C-terminal-binding protein 1, ... | | Authors: | Royer, W.E, Bellesis, A.G. | | Deposit date: | 2018-02-09 | | Release date: | 2018-05-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.399 Å) | | Cite: | Assembly of human C-terminal binding protein (CtBP) into tetramers.
J. Biol. Chem., 293, 2018
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