7SVE
 
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2P8S
 | | Human dipeptidyl peptidase IV/CD26 in complex with a cyclohexalamine inhibitor | | Descriptor: | (1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G, Biftu, T. | | Deposit date: | 2007-03-23 | | Release date: | 2007-05-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Rational design of a novel, potent, and orally bioavailable cyclohexylamine DPP-4 inhibitor by application of molecular modeling and X-ray crystallography of sitagliptin
Bioorg.Med.Chem.Lett., 17, 2007
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6SCW
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5KIT
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8CRX
 | | Cutibacterium acnes 70S ribosome with mRNA, P-site tRNA and Sarecycline bound | | Descriptor: | 23S ribosomal RNA, 30S ribosomal protein S10, 30S ribosomal protein S11, ... | | Authors: | Lomakin, I.B, Devarkar, S.C, Bunick, C.G. | | Deposit date: | 2022-05-12 | | Release date: | 2023-03-22 | | Last modified: | 2023-04-19 | | Method: | ELECTRON MICROSCOPY (2.78 Å) | | Cite: | Sarecycline inhibits protein translation in Cutibacterium acnes 70S ribosome using a two-site mechanism.
Nucleic Acids Res., 51, 2023
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8CVO
 | | Cutibacterium acnes 30S ribosomal subunit with Sarecycline bound, head domain only in the local refined map | | Descriptor: | 16S ribosomal RNA, 30S ribosomal protein S10, 30S ribosomal protein S13, ... | | Authors: | Lomakin, I.B, Devarkar, S.C, Bunick, C.G. | | Deposit date: | 2022-05-18 | | Release date: | 2023-03-15 | | Last modified: | 2023-04-19 | | Method: | ELECTRON MICROSCOPY (2.95 Å) | | Cite: | Sarecycline inhibits protein translation in Cutibacterium acnes 70S ribosome using a two-site mechanism.
Nucleic Acids Res., 51, 2023
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8CVM
 | | Cutibacterium acnes 50S ribosomal subunit with P-site tRNA and Sarecycline bound in the local refined map | | Descriptor: | 23S ribosomal RNA, 50S ribosomal protein L13, 50S ribosomal protein L14, ... | | Authors: | Lomakin, I.B, Devarkar, S.C, Bunick, C.G. | | Deposit date: | 2022-05-18 | | Release date: | 2023-03-15 | | Last modified: | 2023-04-19 | | Method: | ELECTRON MICROSCOPY (2.66 Å) | | Cite: | Sarecycline inhibits protein translation in Cutibacterium acnes 70S ribosome using a two-site mechanism.
Nucleic Acids Res., 51, 2023
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8CWO
 | | Cutibacterium acnes 30S ribosomal subunit with Sarecycline bound, body domain only in the local refined map | | Descriptor: | 16S ribosomal RNA, 30S ribosomal protein S11, 30S ribosomal protein S12, ... | | Authors: | Lomakin, I.B, Devarkar, S.C, Bunick, C.G. | | Deposit date: | 2022-05-19 | | Release date: | 2023-03-15 | | Last modified: | 2023-04-19 | | Method: | ELECTRON MICROSCOPY (2.84 Å) | | Cite: | Sarecycline inhibits protein translation in Cutibacterium acnes 70S ribosome using a two-site mechanism.
Nucleic Acids Res., 51, 2023
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5XV7
 | | SRPK1 in complex with Alectinib | | Descriptor: | 1,2-ETHANEDIOL, 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile, serine-arginine (SR) protein kinase 1 | | Authors: | Zeng, C, Ngo, J.C.K. | | Deposit date: | 2017-06-26 | | Release date: | 2018-03-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | SRPKIN-1: A Covalent SRPK1/2 Inhibitor that Potently Converts VEGF from Pro-angiogenic to Anti-angiogenic Isoform
Cell Chem Biol, 25, 2018
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2IIT
 | | Human dipeptidyl peptidase 4 in complex with a diazepan-2-one inhibitor | | Descriptor: | (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-(2,2,2-TRIFLUOROETHYL)-1,4-DIAZEPAN-2-ONE, 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G, Biftu, T, Weber, A.E. | | Deposit date: | 2006-09-28 | | Release date: | 2006-11-28 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | (3R)-4-[(3R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one, a selective dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes
Bioorg.Med.Chem.Lett., 17, 2007
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2IIV
 | | Human dipeptidyl peptidase 4 in complex with a diazepan-2-one inhibitor | | Descriptor: | (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-METHYL-1,4-DIAZEPAN-2-ONE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G, Weber, A.E, Biftu, T. | | Deposit date: | 2006-09-28 | | Release date: | 2006-11-28 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | (3R)-4-[(3R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one, a selective dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes
Bioorg.Med.Chem.Lett., 17, 2007
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3C27
 | | Cyanofluorophenylacetamides as Orally Efficacious Thrombin Inhibitors | | Descriptor: | Hirudin-3A, N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide, Thrombin heavy chain, ... | | Authors: | Spurlino, J.C, McMillan, M, Lewandowski, F, Milligan, C. | | Deposit date: | 2008-01-24 | | Release date: | 2009-02-17 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.182 Å) | | Cite: | Cyanofluorophenylacetamides as Orally Efficacious Thrombin Inhibitors
To be Published
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1AWF
 | | NOVEL COVALENT THROMBIN INHIBITOR FROM PLANT EXTRACT | | Descriptor: | ALPHA THROMBIN, HIRUGEN, R3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-12,16-DIHYDROXY-14-HYDROXYMETHYL-4,10,13-TRIMETHYL-2,3,4,5,6,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-4-CARBOXYLIC ACID IDOPYRANOSYL ESTER | | Authors: | Jhoti, H, Cleasby, A, Wonacott, A. | | Deposit date: | 1997-10-02 | | Release date: | 1998-10-28 | | Last modified: | 2018-04-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Novel natural product 5,5-trans-lactone inhibitors of human alpha-thrombin: mechanism of action and structural studies.
Biochemistry, 37, 1998
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1AWH
 | | NOVEL COVALENT THROMBIN INHIBITOR FROM PLANT EXTRACT | | Descriptor: | 3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-16-HYDROXY-4,10,13,14-TETRAMETHYL-2,3,4,5,6,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-4-CARBOXYLIC ACID, ALPHA THROMBIN | | Authors: | Jhoti, H, Cleasby, A, Wonacott, A. | | Deposit date: | 1997-10-02 | | Release date: | 1998-10-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Novel natural product 5,5-trans-lactone inhibitors of human alpha-thrombin: mechanism of action and structural studies.
Biochemistry, 37, 1998
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7LTG
 | | STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH APICIDIN | | Descriptor: | (3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Beshore, D.C. | | Deposit date: | 2021-02-19 | | Release date: | 2021-05-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Redefining the Histone Deacetylase Inhibitor Pharmacophore: High Potency with No Zinc Cofactor Interaction.
Acs Med.Chem.Lett., 12, 2021
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7LTK
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7LTL
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4PNZ
 | | Human dipeptidyl peptidase IV/CD26 in complex with the long-acting inhibitor Omarigliptin (MK-3102) | | Descriptor: | (2R,3S,5R)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]-2-(2,4,5-trifluorophenyl)tetrahydro-2H-pyran-3-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G, Yan, Y. | | Deposit date: | 2014-02-22 | | Release date: | 2014-04-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Omarigliptin (MK-3102): A Novel Long-Acting DPP-4 Inhibitor for Once-Weekly Treatment of Type 2 Diabetes.
J.Med.Chem., 57, 2014
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4IWD
 | | Structure of dually phosphorylated c-MET receptor kinase in complex with an MK-8033 analog | | Descriptor: | 1-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)methanesulfonamide, Hepatocyte growth factor receptor | | Authors: | Soisson, S.M, Northrup, A, Rickert, K, Patel, S, Allison, T. | | Deposit date: | 2013-01-23 | | Release date: | 2013-12-11 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Discovery of 1-[3-(1-methyl-1H-pyrazol-4-yl)-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide (MK-8033): A Specific c-Met/Ron dual kinase inhibitor with preferential affinity for the activated state of c-Met.
J.Med.Chem., 56, 2013
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3S36
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3S35
 | | Structural basis for the function of two anti-VEGF receptor antibodies | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 6.64 Fab heavy chain, ... | | Authors: | Franklin, M.C. | | Deposit date: | 2011-05-17 | | Release date: | 2011-08-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Structural Basis for the Function of Two Anti-VEGF Receptor 2 Antibodies.
Structure, 19, 2011
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3S37
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3S34
 | | Structure of the 1121B Fab fragment | | Descriptor: | 1121B Fab heavy chain, 1121B Fab light chain, PHOSPHATE ION | | Authors: | Franklin, M.C. | | Deposit date: | 2011-05-17 | | Release date: | 2011-08-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Structural Basis for the Function of Two Anti-VEGF Receptor 2 Antibodies.
Structure, 19, 2011
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5FPE
 | | Structure of heat shock-related 70kDA protein 2 with small-molecule ligand 1H-1,2,4-triazol-3-amine (AT485) in an alternate binding site. | | Descriptor: | 3-AMINO-1,2,4-TRIAZOLE, HEAT SHOCK-RELATED 70KDA PROTEIN 2 | | Authors: | Jhoti, H, Ludlow, R.F, Patel, S, Saini, H.K, Tickle, I.J, Verdonk, M. | | Deposit date: | 2015-11-28 | | Release date: | 2015-12-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening.
Proc.Natl.Acad.Sci.USA, 112, 2015
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5FPN
 | | Structure of heat shock-related 70kDA protein 2 with small-molecule ligand 3,5-dimethyl-1H-pyrazole-4-carboxylic acid (AT9084) in an alternate binding site. | | Descriptor: | 3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID, HEAT SHOCK-RELATED 70 KDA PROTEIN 2 | | Authors: | Jhoti, H, Ludlow, R.F, Patel, S, Saini, H.K, Tickle, I.J, Verdonk, M. | | Deposit date: | 2015-12-02 | | Release date: | 2015-12-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening.
Proc.Natl.Acad.Sci.USA, 112, 2015
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