8TCG
 
 | | Integrin alpha-v beta-6 in complex with minibinder B6_BP_dslf | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Integrin alpha-V heavy chain, ... | | Authors: | Campbell, M.G, Fernandez, A, Roy, A, Kraft, J, Baker, D. | | Deposit date: | 2023-06-30 | | Release date: | 2023-09-27 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | De novo design of highly selective miniprotein inhibitors of integrins alpha v beta 6 and alpha v beta 8.
Nat Commun, 14, 2023
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5GMZ
 | | Hepatitis B virus core protein Y132A mutant in complex with 4-methyl heteroaryldihydropyrimidine | | Descriptor: | (2S)-4,4-difluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid, CHLORIDE ION, Core protein, ... | | Authors: | Xu, Z.H, Zhou, Z. | | Deposit date: | 2016-07-18 | | Release date: | 2016-08-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design and Synthesis of Orally Bioavailable 4-Methyl Heteroaryldihydropyrimidine Based Hepatitis B Virus (HBV) Capsid Inhibitors
J.Med.Chem., 59, 2016
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8TUC
 | | Unphosphorylated CaMKK2 in complex with CC-8977 | | Descriptor: | (4M)-2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid, 1,2-ETHANEDIOL, Calcium/calmodulin-dependent protein kinase kinase 2, ... | | Authors: | Bernard, S.M, Shanmugasundaram, V, D'Agostino, L. | | Deposit date: | 2023-08-16 | | Release date: | 2023-12-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Identification of Small Molecule Inhibitors and Ligand Directed Degraders of Calcium/Calmodulin Dependent Protein Kinase Kinase 1 and 2 (CaMKK1/2).
J.Med.Chem., 66, 2023
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6D2L
 | | Crystal structure of human CARM1 with (S)-SKI-72 | | Descriptor: | (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide, GLYCEROL, Histone-arginine methyltransferase CARM1, ... | | Authors: | DONG, A, ZENG, H, WALKER, J.R, Hutchinson, A, Seitova, A, LUO, M, CAI, X.C, KE, W, WANG, J, SHI, C, ZHENG, W, LEE, J.P, IBANEZ, G, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-04-13 | | Release date: | 2018-05-23 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A chemical probe of CARM1 alters epigenetic plasticity against breast cancer cell invasion.
Elife, 8, 2019
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6W4K
 | | Crystal structure of Lysine Specific Demethylase 1 (LSD1) with CC-90011 | | Descriptor: | 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl]-2-fluorobenzonitrile, FLAVIN-ADENINE DINUCLEOTIDE, Lysine-specific histone demethylase 1A, ... | | Authors: | Hosfield, D.J. | | Deposit date: | 2020-03-11 | | Release date: | 2020-10-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Discovery of CC-90011: A Potent and Selective Reversible Inhibitor of Lysine Specific Demethylase 1 (LSD1).
J.Med.Chem., 63, 2020
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5C3N
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4IKP
 | | Crystal structure of coactivator-associated arginine methyltransferase 1 with methylenesinefungin | | Descriptor: | (2S,5S)-2,6-diamino-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}hexanoic acid, GLYCEROL, Histone-arginine methyltransferase CARM1, ... | | Authors: | Dong, A, Dombrovski, L, He, H, Ibanez, G, Wernimont, A, Zheng, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Min, J, Luo, M, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-12-27 | | Release date: | 2013-02-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A chemical probe of CARM1 alters epigenetic plasticity against breast cancer cell invasion.
Elife, 8, 2019
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3MBL
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3PBL
 | | Structure of the human dopamine D3 receptor in complex with eticlopride | | Descriptor: | 3-chloro-5-ethyl-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-6-hydroxy-2-methoxybenzamide, D(3) dopamine receptor, Lysozyme chimera, ... | | Authors: | Chien, E.Y.T, Liu, W, Han, G.W, Katritch, V, Zhao, Q, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | | Deposit date: | 2010-10-20 | | Release date: | 2010-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Structure of the human dopamine d3 receptor in complex with a d2/d3 selective antagonist.
Science, 330, 2010
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3GJD
 | | Crystal Structure of LeuT with bound OG | | Descriptor: | CHLORIDE ION, LEUCINE, SODIUM ION, ... | | Authors: | Winther, A.M.L, Quick, M, Javitch, J.A, Nissen, P. | | Deposit date: | 2009-03-08 | | Release date: | 2009-04-28 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Binding of an octylglucoside detergent molecule in the second substrate (S2) site of LeuT establishes an inhibitor-bound conformation
Proc.Natl.Acad.Sci.USA, 106, 2009
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3GJC
 | | Crystal Structure of the E290S mutant of LeuT with bound OG | | Descriptor: | LEUCINE, SODIUM ION, Transporter, ... | | Authors: | Winther, A.M.L, Quick, M, Javitch, J.A, Nissen, P. | | Deposit date: | 2009-03-08 | | Release date: | 2009-04-28 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Binding of an octylglucoside detergent molecule in the second substrate (S2) site of LeuT establishes an inhibitor-bound conformation
Proc.Natl.Acad.Sci.USA, 106, 2009
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3PP1
 | | Crystal Structure of the Human Mitogen-activated protein kinase kinase 1 (MEK 1) in complex with ligand and MgATP | | Descriptor: | 3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Dougan, D.R. | | Deposit date: | 2010-11-23 | | Release date: | 2011-02-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of TAK-733, a potent and selective MEK allosteric site inhibitor for the treatment of cancer.
Bioorg.Med.Chem.Lett., 21, 2011
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8GWM
 | | SARS-CoV-2 E-RTC bound with MMP-nsp9 and GMPPNP | | Descriptor: | 2'-deoxy-2'-fluoro-2'-methyluridine 5'-(trihydrogen diphosphate), Helicase, Non-structural protein 7, ... | | Authors: | Yan, L.M, Rao, Z.H, Lou, Z.Y. | | Deposit date: | 2022-09-17 | | Release date: | 2024-02-28 | | Method: | ELECTRON MICROSCOPY (2.64 Å) | | Cite: | A mechanism for SARS-CoV-2 RNA capping and its inhibition by nucleotide analog inhibitors.
Cell, 185, 2022
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8GWK
 | | SARS-CoV-2 RNA E-RTC complex with RMP-nsp9 and GMPPNP | | Descriptor: | Helicase, MAGNESIUM ION, Non-structural protein 7, ... | | Authors: | Yan, L.M, Huang, Y.C, Ge, J, Liu, Z.Y, Gao, Y, Rao, Z.H, Lou, Z.Y. | | Deposit date: | 2022-09-17 | | Release date: | 2024-02-28 | | Method: | ELECTRON MICROSCOPY (2.72 Å) | | Cite: | A mechanism for SARS-CoV-2 RNA capping and its inhibition by nucleotide analog inhibitors.
Cell, 185, 2022
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4G1F
 | | Crystal Structure of human Dipeptidyl Peptidase IV in complex with a pyridopyrimidinedione analogue | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-amino-6-(aminomethyl)-5-(2-bromophenyl)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione, ... | | Authors: | Skene, R.J, Gwaltney, S.L. | | Deposit date: | 2012-07-10 | | Release date: | 2013-02-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure-based design of pyridopyrimidinediones as dipeptidyl peptidase IV inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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6NQ8
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6NQ9
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6NQ7
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3PMQ
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3UCP
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3UFH
 | | Crystal structure of UndA with Iron Citrate bound | | Descriptor: | CALCIUM ION, CITRATE ANION, FE (III) ION, ... | | Authors: | Edwards, M.J, Clarke, T.A. | | Deposit date: | 2011-11-01 | | Release date: | 2012-08-08 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | The Crystal Structure of the Extracellular 11-heme Cytochrome UndA Reveals a Conserved 10-heme Motif and Defined Binding Site for Soluble Iron Chelates.
Structure, 20, 2012
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4LM8
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7JQD
 | | Crystal Structure of PAC1r in complex with peptide antagonist | | Descriptor: | Peptide-43, Pituitary adenylate cyclase-activating polypeptide type I receptor | | Authors: | Piper, D.E, Hu, E, Fang-Tsao, H. | | Deposit date: | 2020-08-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of Selective Pituitary Adenylate Cyclase 1 Receptor (PAC1R) Antagonist Peptides Potent in a Maxadilan/PACAP38-Induced Increase in Blood Flow Pharmacodynamic Model.
J.Med.Chem., 64, 2021
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6JZZ
 | | The crystal structure of AAR-C294S in complex with ADO. | | Descriptor: | Aldehyde decarbonylase, FE (II) ION, HEXADECAN-1-OL, ... | | Authors: | Zhang, H.M, Li, M, Gao, Y. | | Deposit date: | 2019-05-04 | | Release date: | 2020-04-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.011 Å) | | Cite: | Structural insights into catalytic mechanism and product delivery of cyanobacterial acyl-acyl carrier protein reductase.
Nat Commun, 11, 2020
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6JZY
 | | Crystal structure of AAR with NADPH and stearyl in complex with ADO binding a long chain carbohydrate | | Descriptor: | Aldehyde decarbonylase, FE (II) ION, HEXADECAN-1-OL, ... | | Authors: | Zhang, H.M, Li, M, Gao, Y. | | Deposit date: | 2019-05-04 | | Release date: | 2020-04-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural insights into catalytic mechanism and product delivery of cyanobacterial acyl-acyl carrier protein reductase.
Nat Commun, 11, 2020
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