6CR2
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![BU of 6cr2 by Molmil](/molmil-images/mine/6cr2) | Crystal structure of sterol 14-alpha demethylase (CYP51B) from Aspergillus fumigatus in complex with the VNI derivative N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl)-1,3,4-oxadiazol-2-yl)benzamide | Descriptor: | 14-alpha sterol demethylase Cyp51B, N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazol-2-yl}benzamide, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Friggeri, L, Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I. | Deposit date: | 2018-03-16 | Release date: | 2018-06-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Sterol 14 alpha-Demethylase Structure-Based Design of VNI (( R)- N-(1-(2,4-Dichlorophenyl)-2-(1 H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide)) Derivatives To Target Fungal Infections: Synthesis, Biological Evaluation, and Crystallographic Analysis. J. Med. Chem., 61, 2018
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6RN7
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![BU of 6rn7 by Molmil](/molmil-images/mine/6rn7) | DPP1 in complex with inhibitor | Descriptor: | (2~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Kack, H. | Deposit date: | 2019-05-08 | Release date: | 2019-08-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | DPP1 Inhibitors: Exploring the Role of Water in the S2 Pocket of DPP1 with Substituted Pyrrolidines. Acs Med.Chem.Lett., 10, 2019
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5ZWI
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![BU of 5zwi by Molmil](/molmil-images/mine/5zwi) | Interaction between Vitamin D receptor (VDR) and a ligand having a dienone group | Descriptor: | (2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-4,6-diene-3-one, 13-meric peptide from DRIP205 NR2 BOX peptide, Vitamin D3 receptor | Authors: | Yoshizawa, M, Itoh, T, Anami, Y, Kato, A, Yoshimoto, N, Yamamoto, K. | Deposit date: | 2018-05-15 | Release date: | 2018-07-18 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Identification of the Histidine Residue in Vitamin D Receptor That Covalently Binds to Electrophilic Ligands J. Med. Chem., 61, 2018
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5ZWH
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![BU of 5zwh by Molmil](/molmil-images/mine/5zwh) | Covalent bond formation between histidine of Vitamin D receptor (VDR) and a full agonist having an ene-ynone group via conjugate addition reaction | Descriptor: | (2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-4,6-diene-3-one, (E,2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-6-en-4-yn-3-one, 13-meric peptide from DRIP205 NR2 BOX peptide, ... | Authors: | Yoshizawa, M, Itoh, T, Anami, Y, Kato, A, Yoshimoto, N, Yamamoto, K. | Deposit date: | 2018-05-15 | Release date: | 2018-07-18 | Last modified: | 2018-08-08 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Identification of the Histidine Residue in Vitamin D Receptor That Covalently Binds to Electrophilic Ligands J. Med. Chem., 61, 2018
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5ZWF
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![BU of 5zwf by Molmil](/molmil-images/mine/5zwf) | Covalent bond formation between histidine of Vitamin D receptor (VDR) and a full agonist having a enone with a beta methyl group via conjugate addition reaction | Descriptor: | (E,7R)-7-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-2-en-4-one, 13-meric peptide from DRIP205 NR2 BOX peptide, Vitamin D3 receptor | Authors: | Yoshizawa, M, Itoh, T, Anami, Y, Kato, A, Yoshimoto, N, Yamamoto, K. | Deposit date: | 2018-05-15 | Release date: | 2018-07-18 | Last modified: | 2018-08-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of the Histidine Residue in Vitamin D Receptor That Covalently Binds to Electrophilic Ligands J. Med. Chem., 61, 2018
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8P1I
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![BU of 8p1i by Molmil](/molmil-images/mine/8p1i) | Single particle cryo-EM co-structure of Klebsiella pneumoniae AcrB with the BDM91288 efflux pump inhibitor at 2.97 Angstrom resolution | Descriptor: | 1,2-DIOCTANOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL), 3-chloranyl-2,6-di(piperazin-4-ium-1-yl)quinoline, Efflux pump membrane transporter, ... | Authors: | Boernsen, C, Mueller, R.T, Pos, K.M, Frangakis, A.S. | Deposit date: | 2023-05-12 | Release date: | 2024-01-17 | Last modified: | 2024-01-31 | Method: | ELECTRON MICROSCOPY (2.97 Å) | Cite: | Pyridylpiperazine efflux pump inhibitor boosts in vivo antibiotic efficacy against K. pneumoniae. Embo Mol Med, 16, 2024
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8SAK
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![BU of 8sak by Molmil](/molmil-images/mine/8sak) | BtCoV-422 in complex with neutralizing antibody JC57-11 | 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-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | McFadden, E, McLellan, J.S. | Deposit date: | 2023-04-01 | Release date: | 2023-10-04 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | A MERS-CoV antibody neutralizes a pre-emerging group 2c bat coronavirus. Sci Transl Med, 15, 2023
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3LOB
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![BU of 3lob by Molmil](/molmil-images/mine/3lob) | Crystal Structure of Flock House Virus calcium mutant | Descriptor: | Coat protein beta, Coat protein gamma, RNA (5'-R(*UP*UP*U*AP*UP*CP*UP*(P))-3'), ... | Authors: | Johnson, J.E, Banerjee, M, Speir, J.A, Huang, R. | Deposit date: | 2010-02-03 | Release date: | 2010-04-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Structure and function of a genetically engineered mimic of a nonenveloped virus entry intermediate. J.Virol., 84, 2010
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6DMX
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![BU of 6dmx by Molmil](/molmil-images/mine/6dmx) | HBZ56 in complex with KIX and c-Myb | Descriptor: | BZIP factor, CREB-binding protein, Transcriptional activator Myb | Authors: | Yang, K, Wright, P.E, Stanfield, R.L. | Deposit date: | 2018-06-05 | Release date: | 2018-09-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural basis for cooperative regulation of KIX-mediated transcription pathways by the HTLV-1 HBZ activation domain. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6DNQ
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![BU of 6dnq by Molmil](/molmil-images/mine/6dnq) | HBZ77 in complex with KIX and c-Myb | Descriptor: | 1,2-ETHANEDIOL, BZIP factor, CREB-binding protein, ... | Authors: | Yang, K, Wright, P.E, Stanfield, R.L. | Deposit date: | 2018-06-07 | Release date: | 2018-09-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structural basis for cooperative regulation of KIX-mediated transcription pathways by the HTLV-1 HBZ activation domain. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5KOS
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![BU of 5kos by Molmil](/molmil-images/mine/5kos) | Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-~{tert}-butyl-4-(3-methoxypropylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]pyrimidine-5-carboxamide, DI(HYDROXYETHYL)ETHER, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W. | Deposit date: | 2016-07-01 | Release date: | 2016-11-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Discovery of TAK-272: A Novel, Potent, and Orally Active Renin Inhibitor. Acs Med.Chem.Lett., 7, 2016
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7SHT
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![BU of 7sht by Molmil](/molmil-images/mine/7sht) | |
5ZWE
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![BU of 5zwe by Molmil](/molmil-images/mine/5zwe) | Covalent bond formation between histidine of Vitamin D receptor (VDR) and a full agonist having a vinyl ketone group via conjugate addition reaction | Descriptor: | (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hept-1-en-3-one, 13-meric peptide from DRIP205 NR2 BOX peptide, Vitamin D3 receptor | Authors: | Yoshizawa, M, Itoh, T, Anami, Y, Kato, A, Yoshimoto, N, Yamamoto, K. | Deposit date: | 2018-05-15 | Release date: | 2018-07-18 | Last modified: | 2018-08-08 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Identification of the Histidine Residue in Vitamin D Receptor That Covalently Binds to Electrophilic Ligands J. Med. Chem., 61, 2018
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6GXK
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![BU of 6gxk by Molmil](/molmil-images/mine/6gxk) | Crystal structure of Aldo-Keto Reductase 1C3 (AKR1C3) complexed with inhibitor. | Descriptor: | 1,2-ETHANEDIOL, 4-[[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]methyl]-1,2,5-oxadiazol-3-one, Aldo-keto reductase family 1 member C3, ... | Authors: | Goyal, P, Wahlgren, W.Y, Friemann, R. | Deposit date: | 2018-06-27 | Release date: | 2019-05-08 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Bioisosteres of Indomethacin as Inhibitors of Aldo-Keto Reductase 1C3. Acs Med.Chem.Lett., 10, 2019
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5OJJ
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![BU of 5ojj by Molmil](/molmil-images/mine/5ojj) | Crystal structure of the Zn-bound ubiquitin-conjugating enzyme Ube2T | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, Ubiquitin-conjugating enzyme E2 T, ... | Authors: | Morreale, F.E, Testa, A, Chaugule, V.K, Bortoluzzi, A, Ciulli, A, Walden, H. | Deposit date: | 2017-07-21 | Release date: | 2017-10-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Mind the Metal: A Fragment Library-Derived Zinc Impurity Binds the E2 Ubiquitin-Conjugating Enzyme Ube2T and Induces Structural Rearrangements. J. Med. Chem., 60, 2017
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7AEN
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![BU of 7aen by Molmil](/molmil-images/mine/7aen) | Galectin-8 N-terminal carbohydrate recognition domain in complex with methyl 3-O-((7-carboxy)quinolin-2-yl)-methoxy)-beta-D-galactopyranoside | Descriptor: | CHLORIDE ION, GLYCEROL, Isoform 2 of Galectin-8, ... | Authors: | Hassan, M, Klavern, V.S, Hakansson, M, Anderluh, M, Tomasic, T, Jakopin, Z, Nilsson, J.U, Kovacic, R, Walse, B, Diehl, C. | Deposit date: | 2020-09-17 | Release date: | 2021-07-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-Guided Design of d-Galactal Derivatives with High Affinity and Selectivity for the Galectin-8 N-Terminal Domain Acs Med.Chem.Lett., 12, 2021
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6NAE
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![BU of 6nae by Molmil](/molmil-images/mine/6nae) | |
4R9S
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![BU of 4r9s by Molmil](/molmil-images/mine/4r9s) | Mycobacterium tuberculosis InhA bound to NITD-916 | Descriptor: | 6-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-3-phenylpyridin-2(1H)-one, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Noble, C.G. | Deposit date: | 2014-09-07 | Release date: | 2015-01-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Direct inhibitors of InhA are active against Mycobacterium tuberculosis Sci Transl Med, 7, 2015
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4R9R
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![BU of 4r9r by Molmil](/molmil-images/mine/4r9r) | Mycobacterium tuberculosis InhA bound to NITD-564 | Descriptor: | 6-(cyclohexylmethyl)-4-hydroxy-3-phenylpyridin-2(1H)-one, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Noble, C.G. | Deposit date: | 2014-09-07 | Release date: | 2015-01-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Direct inhibitors of InhA are active against Mycobacterium tuberculosis Sci Transl Med, 7, 2015
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6Q30
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![BU of 6q30 by Molmil](/molmil-images/mine/6q30) | Crystal structure of NDM-1 beta-lactamase in complex with boronic inhibitor cpd 5 | Descriptor: | (7-carboxy-1-benzothiophen-2-yl)-tris(oxidanyl)boranuide, CALCIUM ION, Metallo-beta-lactamase type 2, ... | Authors: | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Celenza, G, Venturelli, A, Costi, M.P, Tondi, D, Cendron, L. | Deposit date: | 2018-12-03 | Release date: | 2019-04-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors. Acs Med.Chem.Lett., 10, 2019
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7R9L
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![BU of 7r9l by Molmil](/molmil-images/mine/7r9l) | Crystal structure of HPK1 in complex with compound 2 | Descriptor: | 2-amino-N,N-dimethyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide, Hematopoietic progenitor kinase | Authors: | Wu, P, Lehoux, I, Wang, W. | Deposit date: | 2021-06-29 | Release date: | 2022-01-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.332 Å) | Cite: | Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1). Acs Med.Chem.Lett., 13, 2022
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7R9P
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![BU of 7r9p by Molmil](/molmil-images/mine/7r9p) | Crystal structure of HPK1 in complex with compound 14 | Descriptor: | 6-amino-2-fluoro-N,N-dimethyl-3-(4'-methylspiro[cyclopropane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl)benzamide, Hematopoietic progenitor kinase, SULFATE ION | Authors: | Wu, P, Lehoux, I, Wang, W. | Deposit date: | 2021-06-29 | Release date: | 2022-01-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1). Acs Med.Chem.Lett., 13, 2022
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7R9T
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![BU of 7r9t by Molmil](/molmil-images/mine/7r9t) | Crystal structure of HPK1 in complex with compound 17 | Descriptor: | 6-amino-3-[(1S,3R)-4'-chloro-3-hydroxy-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl]-2-fluoro-N,N-dimethylbenzamide, Hematopoietic progenitor kinase | Authors: | Wu, P, Lehoux, I, Wang, W. | Deposit date: | 2021-06-29 | Release date: | 2022-01-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1). Acs Med.Chem.Lett., 13, 2022
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7R9N
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![BU of 7r9n by Molmil](/molmil-images/mine/7r9n) | Crystal structure of HPK1 in complex with GNE1858 | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Hematopoietic progenitor kinase, ... | Authors: | Wu, P, Lehoux, I, Wang, W. | Deposit date: | 2021-06-29 | Release date: | 2022-01-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1). Acs Med.Chem.Lett., 13, 2022
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6C1S
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![BU of 6c1s by Molmil](/molmil-images/mine/6c1s) | Phosphoinositide 3-Kinase gamma bound to an pyrrolopyridinone Inhibitor | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, {4-[2-(5,6-dimethoxypyridin-3-yl)-5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-1H-pyrazol-1-yl}acetonitrile | Authors: | Jacobs, M.D, Griffin, J.P. | Deposit date: | 2018-01-05 | Release date: | 2018-06-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Design and Synthesis of a Novel Series of Orally Bioavailable, CNS-Penetrant, Isoform Selective Phosphoinositide 3-Kinase gamma (PI3K gamma ) Inhibitors with Potential for the Treatment of Multiple Sclerosis (MS). J. Med. Chem., 61, 2018
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