5AFG
 
 | | Structure of the Stapled Peptide Bound to Mdm2 | | Descriptor: | 1,8-DIETHYL-1,8-DIHYDRODIBENZO[3,4:7,8][1,2,3]TRIAZOLO[4',5':5,6]CYCLOOCTA[1,2-D][1,2,3]TRIAZOLE, E3 UBIQUITIN-PROTEIN LIGASE MDM2, STAPLED PEPTIDE | | Authors: | Lau, Y.H, Wu, Y, Rossmann, M, de Andrade, P, Tan, Y.S, McKenzie, G.J, Venkitaraman, A.R, Hyvonen, M, Spring, D.R. | | Deposit date: | 2015-01-22 | | Release date: | 2016-01-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Double Strain-Promoted Macrocyclization for the Rapid Selection of Cell-Active Stapled Peptides.
Angew.Chem.Int.Ed.Engl., 54, 2015
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3F3U
 | | Kinase domain of cSrc in complex with inhibitor RL37 (Type III) | | Descriptor: | 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Gruetter, C, Klueter, S, Getlik, M, Rauh, D. | | Deposit date: | 2008-10-31 | | Release date: | 2009-03-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A new screening assay for allosteric inhibitors of cSrc
Nat.Chem.Biol., 5, 2009
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5DWQ
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6EU5
 | | Leishmania major N-myristoyltransferase with bound myristoyl-CoA and inhibitor | | Descriptor: | 4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide, Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA | | Authors: | Brenk, R, Kehrein, J, Kersten, C. | | Deposit date: | 2017-10-27 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.496083 Å) | | Cite: | How To Design Selective Ligands for Highly Conserved Binding Sites: A Case Study UsingN-Myristoyltransferases as a Model System.
J.Med.Chem., 2019
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5DY4
 | | Crystal structure of human Sirt2 in complex with a brominated 2nd generation SirReal inhibitor and NAD+ | | Descriptor: | N-{5-[(7-bromonaphthalen-1-yl)methyl]-1,3-thiazol-2-yl}-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide, NAD-dependent protein deacetylase sirtuin-2, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Rumpf, T, Gerhardt, S, Einsle, O, Jung, M. | | Deposit date: | 2015-09-24 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Aminothiazoles as Potent and Selective Sirt2 Inhibitors: A Structure-Activity Relationship Study.
J.Med.Chem., 59, 2016
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9L6Q
 | | Vitamin K-dependent gamma-carboxylase in complex with Coagulation factor IX and vitamin K | | Descriptor: | (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | | Authors: | Hang, J, Chen, D.D, Zhong, Q.H. | | Deposit date: | 2024-12-25 | | Release date: | 2025-10-08 | | Method: | ELECTRON MICROSCOPY (2.78 Å) | | Cite: | double-mutant (K217A & K218A) Vitamin K-dependent gamma-carboxylase in complex with Coagulation factor IX peptide and vitamin K
To Be Published
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4JH2
 | | Crystal Structure of FosB from Bacillus cereus with Zinc and Sulfate at 1.27 A Resolution | | Descriptor: | FORMIC ACID, MAGNESIUM ION, Metallothiol transferase FosB, ... | | Authors: | Thompson, M.K, Harp, J, Keithly, M.E, Jagessar, K, Cook, P.D, Armstrong, R.N. | | Deposit date: | 2013-03-04 | | Release date: | 2013-10-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Structural and Chemical Aspects of Resistance to the Antibiotic Fosfomycin Conferred by FosB from Bacillus cereus.
Biochemistry, 52, 2013
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2QDK
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7YAZ
 | | Crystal structure of ZAK in complex with compound YH-186 | | Descriptor: | Mitogen-activated protein kinase kinase kinase MLT, ~{N}-[2,4-bis(fluoranyl)-3-[4-[3-[(3~{S})-1-propanoylpyrrolidin-3-yl]oxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl]-1,2,3-triazol-1-yl]phenyl]-3-phenyl-benzenesulfonamide | | Authors: | Kong, L.L, Yun, C.H. | | Deposit date: | 2022-06-28 | | Release date: | 2023-08-09 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Rational Design of Covalent Kinase Inhibitors by an Integrated Computational Workflow (Kin-Cov).
J.Med.Chem., 66, 2023
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5YQX
 | | Crystal Structure Analysis of the BRD4 | | Descriptor: | (2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-1,4-benzoxazin-3-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | Authors: | Xue, X, Zhang, Y, Wang, C, Song, M. | | Deposit date: | 2017-11-08 | | Release date: | 2018-11-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Benzoxazinone-containing 3,5-dimethylisoxazole derivatives as BET bromodomain inhibitors for treatment of castration-resistant prostate cancer.
Eur.J.Med.Chem., 152, 2018
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4F1T
 | | Crystal Structure of the Roco4 Kinase Domain from D. discoideum bound to the ROCK Inhibitor H1152 | | Descriptor: | (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE, Serine/threonine-protein kinase roco4 | | Authors: | Gilsbach, B.K, Vetter, I.R, Wittinghofer, A, Kortholt, A. | | Deposit date: | 2012-05-07 | | Release date: | 2012-06-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Roco kinase structures give insights into the mechanism of Parkinson disease-related leucine-rich-repeat kinase 2 mutations.
Proc.Natl.Acad.Sci.USA, 109, 2012
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6TZU
 | | Dihydrodipicolinate synthase (DHDPS) from C.jejuni, N84A mutant with pyruvate bound in the active site | | Descriptor: | 1,2-ETHANEDIOL, 4-hydroxy-tetrahydrodipicolinate synthase, ACETATE ION, ... | | Authors: | Saran, S, Majdi Yazdi, M, Lehnert, C, Palmer, D.R.J, Sanders, D.A.R. | | Deposit date: | 2019-08-13 | | Release date: | 2019-12-04 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Asparagine-84, a regulatory allosteric site residue, helps maintain the quaternary structure of Campylobacter jejuni dihydrodipicolinate synthase.
J.Struct.Biol., 209, 2020
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3I84
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4N94
 | | E. coli sliding clamp in complex with 3,4-difluorobenzamide | | Descriptor: | 1,2-ETHANEDIOL, 3,4-difluorobenzamide, CALCIUM ION, ... | | Authors: | Yin, Z, Oakley, A.J. | | Deposit date: | 2013-10-19 | | Release date: | 2013-11-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Discovery of lead compounds targeting the bacterial sliding clamp using a fragment-based approach.
J.Med.Chem., 57, 2014
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5A0A
 | | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-[(6R)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile, ... | | Authors: | vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A. | | Deposit date: | 2015-04-17 | | Release date: | 2015-08-19 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
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4BD8
 | | Bax domain swapped dimer induced by BimBH3 with CHAPS | | Descriptor: | 1,2-ETHANEDIOL, APOPTOSIS REGULATOR BAX, PRASEODYMIUM ION | | Authors: | Czabotar, P.E, Westphal, D, Adams, J.M, Colman, P.M. | | Deposit date: | 2012-10-05 | | Release date: | 2013-02-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Bax Crystal Structures Reveal How Bh3 Domains Activate Bax and Nucleate its Oligomerization to Induce Apoptosis.
Cell(Cambridge,Mass.), 152, 2013
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4JAO
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3UZR
 | | Crystal structure of aminoglycoside phosphotransferase APH(2'')-Ib, apo form | | Descriptor: | 1,2-ETHANEDIOL, Aminoglycoside phosphotransferase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Stogios, P.J, Minasov, G, Singer, A.U, Tan, K, Nocek, B, Evdokimova, E, Egorova, E, Di Leo, R, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2011-12-07 | | Release date: | 2011-12-21 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of aminoglycoside phosphotransferase APH(2'')-Ib, apo form
TO BE PUBLISHED
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4F8C
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1VJ9
 | | Urokinase Plasminogen Activator B-Chain-JT464 Complex | | Descriptor: | N-(BENZYLSULFONYL)-L-SERYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}-O-BENZYL-L-SERINAMIDE, SULFATE ION, plasminogen activator, ... | | Authors: | Schweinitz, A, Steinmetzer, T, Banke, I.J, Arlt, M.J.E, Stuerzebecher, A, Schuster, O, Geissler, A, Giersiefen, H, Zeslawska, E, Jacob, U, Kruger, A, Stuerzebecher, J. | | Deposit date: | 2004-02-03 | | Release date: | 2004-06-22 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design of novel and selective inhibitors of urokinase-type plasminogen activator with improved pharmacokinetic properties for use as antimetastatic agents
J.Biol.Chem., 279, 2004
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5Y07
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5ED6
 | | crystal structure of human Hint1 H114A mutant complexing with ATP | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE MONOPHOSPHATE, Histidine triad nucleotide-binding protein 1 | | Authors: | Wang, J, Fang, P, Guo, M. | | Deposit date: | 2015-10-20 | | Release date: | 2017-01-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Second messenger Ap4A polymerizes target protein HINT1 to transduce signals in Fc epsilon RI-activated mast cells.
Nat Commun, 10, 2019
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3ATI
 | | Crystal structure of trypsin complexed with (3-methoxyphenyl)methanamine | | Descriptor: | 1-(3-methoxyphenyl)methanamine, CALCIUM ION, Cationic trypsin, ... | | Authors: | Yamane, J, Yao, M, Tanaka, I. | | Deposit date: | 2011-01-05 | | Release date: | 2011-08-24 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | In-crystal affinity ranking of fragment hit compounds reveals a relationship with their inhibitory activities
J.Appl.Crystallogr., 44, 2011
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11GS
 | | Glutathione s-transferase complexed with ethacrynic acid-glutathione conjugate (form ii) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ETHACRYNIC ACID, GLUTATHIONE, ... | | Authors: | Oakley, A.J, Lo Bello, M, Mazzetti, A.P, Federici, G, Parker, M.W. | | Deposit date: | 1997-11-03 | | Release date: | 1999-01-13 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The glutathione conjugate of ethacrynic acid can bind to human pi class glutathione transferase P1-1 in two different modes.
FEBS Lett., 419, 1997
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1YQJ
 | | Crystal Structure of p38 Alpha in Complex with a Selective Pyridazine Inhibitor | | Descriptor: | 6((S)-3-BENZYLPIPERAZIN-1-YL)-3-(NAPHTHALEN-2-YL)-4-(PYRIDIN-4-YL)PYRAZINE, Mitogen-activated protein kinase 14, SULFATE ION | | Authors: | Tamayo, N, Liao, H, Goldberg, M, Syed, R, Li, V, Powers, D, Tudor, Y, Yu, V, Wong, M.L, Henkle, B, Middelton, S, Harvey, T, Jang, G, Hungate, R, Dominguez, C. | | Deposit date: | 2005-02-01 | | Release date: | 2005-04-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and synthesis of potent pyridazine inhibitors of p38 MAP kinase.
Bioorg.Med.Chem.Lett., 15, 2005
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