5CQ3
 
 | | Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with 6-Hydroxypicolinic acid (SGC - Diamond I04-1 fragment screening) | | Descriptor: | 1,2-ETHANEDIOL, 6-hydroxypyridine-2-carboxylic acid, Bromodomain adjacent to zinc finger domain protein 2B, ... | | Authors: | Bradley, A, Pearce, N, Krojer, T, Ng, J, Talon, R, Vollmar, M, Jose, B, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-07-21 | | Release date: | 2015-09-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.925 Å) | | Cite: | Crystal structure of the second bromodomain of bromodomain adjancent to zinc finger domain protein 2B (BAZ2B) in complex with 6-Hydroxypicolinic acid (SGC - Diamond I04-1 fragment screening)
To be published
|
|
9BEW
 | |
3M9F
 | | HIV protease complexed with compound 10b | | Descriptor: | CHLORIDE ION, HIV-1 protease, N-[(1S,5S)-5-{[(4-aminophenyl)sulfonyl](3-methylbutyl)amino}-1-methyl-6-oxohexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide | | Authors: | Su, H.P. | | Deposit date: | 2010-03-22 | | Release date: | 2010-06-30 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Epsilon substituted lysinol derivatives as HIV-1 protease inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
3MDZ
 | | Crystal Structure of Human Carbonic Anhydrase VII [isoform 1], CA7 | | Descriptor: | 6-ethoxy-1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 7, GLYCEROL, ... | | Authors: | Ugochukwu, E, Shafqat, N, Pilka, E, Chaikuad, A, Krojer, T, Muniz, J, Kim, J, Bray, J, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, von Delft, F, Carpenter, E.P, Yue, W.W, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-03-31 | | Release date: | 2010-06-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Crystal Structure of Human Carbonic Anhydrase VII [isoform 1], CA7
to be published
|
|
6OLP
 | | Full length HIV-1 Env AMC011 in complex with PGT151 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Rantalainen, K, Cottrell, C.A. | | Deposit date: | 2019-04-16 | | Release date: | 2019-07-31 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Similarities and differences between native HIV-1 envelope glycoprotein trimers and stabilized soluble trimer mimetics.
Plos Pathog., 15, 2019
|
|
5KTW
 | | CREBBP bromodomain in complex with Cpd 44 (3-((5-acetyl-1-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)amino)-N-isopropylbenzamide) | | Descriptor: | 1,2-ETHANEDIOL, 3-[[1-(cyclopropylmethyl)-5-ethanoyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]amino]-~{N}-propan-2-yl-benzamide, CREB-binding protein | | Authors: | Murray, J.M, Boenig, G. | | Deposit date: | 2016-07-12 | | Release date: | 2016-11-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.087 Å) | | Cite: | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300.
J. Med. Chem., 59, 2016
|
|
3M98
 | |
3MFA
 | | Computationally designed endo-1,4-beta-xylanase | | Descriptor: | Endo-1,4-beta-xylanase, SULFATE ION | | Authors: | Morin, A, Harp, J.M. | | Deposit date: | 2010-04-01 | | Release date: | 2010-11-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Computational design of an endo-1,4-{beta}-xylanase ligand binding site.
Protein Eng.Des.Sel., 24, 2011
|
|
8ISQ
 | | Crystal structure of extended-spectrum class A beta-lactamase, CESS-1 E166Q acylated by ampicillin | | Descriptor: | (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-lactamase, ... | | Authors: | Jeong, B.G, Kim, M.Y, Jeong, C.S, Do, H.W, Lee, J.H, Cha, S.S. | | Deposit date: | 2023-03-21 | | Release date: | 2024-05-15 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Characterization of the extended substrate spectrum of the class A beta-lactamase CESS-1 from Stenotrophomonas sp. and structure-based investigation into its substrate preference.
Int J Antimicrob Agents, 63, 2024
|
|
8ISP
 | | Crystal structure of extended-spectrum class A beta-lactamase, CESS-1 E166Q acylated by cephalexin | | Descriptor: | (R)-2-((R)-((R)-2-amino-2-phenylacetamido)(carboxy)methyl)-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase | | Authors: | Jeong, B.G, Kim, M.Y, Jeong, C.S, Do, H.W, Lee, J.H, Cha, S.S. | | Deposit date: | 2023-03-21 | | Release date: | 2024-05-15 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Characterization of the extended substrate spectrum of the class A beta-lactamase CESS-1 from Stenotrophomonas sp. and structure-based investigation into its substrate preference.
Int J Antimicrob Agents, 63, 2024
|
|
5D03
 | |
9CZX
 | | HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 21 | | Descriptor: | 4-[(1R)-1-aminopropyl]-2-{6-[(4S,5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-yl}-6-[(2R)-2-methylpyrrolidin-1-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one, CHLORIDE ION, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Johnson, E, Mc Tigue, M. | | Deposit date: | 2024-08-05 | | Release date: | 2024-12-18 | | Last modified: | 2025-01-08 | | Method: | X-RAY DIFFRACTION (1.464 Å) | | Cite: | Discovery of PF-07265028, A Selective Small Molecule Inhibitor of Hematopoietic Progenitor Kinase 1 (HPK1) for the Treatment of Cancer.
J.Med.Chem., 67, 2024
|
|
8G6U
 | | Cryo-EM structure of T/F100 SOSIP.664 HIV-1 Env trimer with LMHS mutations in complex with 8ANC195 and 10-1074 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CRF-1_AE T/F100 HIV-1 gp41, ... | | Authors: | Chen, Y, Zhou, F, Huang, R, Tolbert, W, Pazgier, M. | | Deposit date: | 2023-02-16 | | Release date: | 2023-11-08 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.16 Å) | | Cite: | Structure-function analyses reveal key molecular determinants of HIV-1 CRF01_AE resistance to the entry inhibitor temsavir.
Nat Commun, 14, 2023
|
|
7VCE
 | | Structural studies of human inositol monophosphatase-1 inhibition by ebselen | | Descriptor: | Inositol monophosphatase 1 | | Authors: | Abuhammad, A, Laurieri, N, Rice, A, Lowe, E.D, McDonough, M.A, Singh, N, Churchill, G.C. | | Deposit date: | 2021-09-02 | | Release date: | 2022-09-07 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural and biochemical analysis of human inositol monophosphatase-1 inhibition by ebselen.
J.Biomol.Struct.Dyn., 2023
|
|
6SDL
 | | Human Carbonic Anhydrase II in complex with (R)-N-(3-(1H-indol-1-yl)-2-methylpropyl)-4-sulfamoylbenzamide | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, (R)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAMIDE, Carbonic anhydrase 2, ... | | Authors: | Gloeckner, S, Gerber, H.D, Heine, A, Klebe, G. | | Deposit date: | 2019-07-28 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Human Carbonic Anhydrase II in complex with (R)-N-(3-(1H-indol-1-yl)-2-methylpropyl)-4-sulfamoylbenzamide
To Be Published
|
|
3M37
 | |
7UN0
 | | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-chloro-5,6-dihydrobenzo[h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | | Descriptor: | 1-[(9-chlorobenzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one, Dual specificity protein phosphatase 10 | | Authors: | Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M. | | Deposit date: | 2022-04-08 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
|
|
7XK7
 | | Cryo-EM structure of Na+-pumping NADH-ubiquinone oxidoreductase from Vibrio cholerae, with korormicin | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, CALCIUM ION, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Kishikawa, J, Ishikawa, M, Masuya, T, Murai, M, Barquera, B, Miyoshi, H. | | Deposit date: | 2022-04-19 | | Release date: | 2022-07-20 | | Last modified: | 2022-08-10 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Cryo-EM structures of Na + -pumping NADH-ubiquinone oxidoreductase from Vibrio cholerae.
Nat Commun, 13, 2022
|
|
6UDY
 | | X-ray co-crystal structure of compound 5 with Mcl-1 | | Descriptor: | (3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalene]-7-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X. | | Deposit date: | 2019-09-19 | | Release date: | 2019-12-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
|
|
7XK4
 | | Cryo-EM structure of Na+-pumping NADH-ubiquinone oxidoreductase from Vibrio cholerae, state 2 | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, CALCIUM ION, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Kishikawa, J, Ishikawa, M, Masuya, T, Murai, M, Barquera, B, Miyoshi, H. | | Deposit date: | 2022-04-19 | | Release date: | 2022-07-20 | | Last modified: | 2022-08-10 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Cryo-EM structures of Na + -pumping NADH-ubiquinone oxidoreductase from Vibrio cholerae.
Nat Commun, 13, 2022
|
|
6UM8
 | | HIV Integrase in complex with Compound-14 | | Descriptor: | (2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid, DI(HYDROXYETHYL)ETHER, Integrase, ... | | Authors: | Khan, J.A, Kish, K. | | Deposit date: | 2019-10-09 | | Release date: | 2020-03-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Discovery and Optimization of Novel Pyrazolopyrimidines as Potent and Orally Bioavailable Allosteric HIV-1 Integrase Inhibitors.
J.Med.Chem., 63, 2020
|
|
7NLD
 | | Structure of human Programmed cell death 1 ligand 1 (PD-L1) with low molecular mass inhibitor | | Descriptor: | N-(2-((2'-chloro-3'-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-methoxy-[1,1'-biphenyl]-4-yl)(methyl)amino)ethyl)methanesulfonamide, Programmed cell death 1 ligand 1 | | Authors: | Sala, D, Magiera-Mularz, K, Muszak, D, Surmiak, E, Grudnik, P, Holak, T.A. | | Deposit date: | 2021-02-22 | | Release date: | 2021-08-11 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Terphenyl-Based Small-Molecule Inhibitors of Programmed Cell Death-1/Programmed Death-Ligand 1 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
|
|
7XK5
 | | Cryo-EM structure of Na+-pumping NADH-ubiquinone oxidoreductase from Vibrio cholerae, state 3 | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, CALCIUM ION, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Kishikawa, J, Ishikawa, M, Masuya, T, Murai, M, Barquera, B, Miyoshi, H. | | Deposit date: | 2022-04-19 | | Release date: | 2022-07-20 | | Last modified: | 2022-08-10 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Cryo-EM structures of Na + -pumping NADH-ubiquinone oxidoreductase from Vibrio cholerae.
Nat Commun, 13, 2022
|
|
3KAO
 | | Crystal structure of tagatose 1,6-diphosphate aldolase from Staphylococcus aureus | | Descriptor: | GLYCEROL, SULFATE ION, Tagatose 1,6-diphosphate aldolase, ... | | Authors: | Chang, C, Marshall, N, Cobb, G, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2009-10-19 | | Release date: | 2009-10-27 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of tagatose 1,6-diphosphate aldolase from Staphylococcus aureus
To be Published
|
|
5K72
 | | IRAK4 in complex with Compound 21 | | Descriptor: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, ~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine | | Authors: | Ferguson, A.D. | | Deposit date: | 2016-05-25 | | Release date: | 2017-12-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
J. Med. Chem., 60, 2017
|
|
