1H3P
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![BU of 1h3p by Molmil](/molmil-images/mine/1h3p) | STRUCTURAL CHARACTERISATION OF A MONOCLONAL ANTIBODY SPECIFIC FOR THE PRES1 REGION OF THE HEPATITIS B VIRUS | Descriptor: | ANTIBODY FAB FRAGMENT | Authors: | Pizarro, J.C, Vulliez-Le-normand, B, Riottot, M.M, Budkowska, A, Bentley, G.A. | Deposit date: | 2002-09-12 | Release date: | 2002-09-19 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural and Functional Characterisation of a Monoclonal Antibody Specific for the Pres1 Region of Hepatitis B Virus FEBS Lett., 509, 2001
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5KCV
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![BU of 5kcv by Molmil](/molmil-images/mine/5kcv) | Crystal structure of allosteric inhibitor, ARQ 092, in complex with autoinhibited form of AKT1 | Descriptor: | 3-[3-[4-(1-azanylcyclobutyl)phenyl]-5-phenyl-imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine, RAC-alpha serine/threonine-protein kinase | Authors: | Eathiraj, S. | Deposit date: | 2016-06-07 | Release date: | 2016-06-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of 3-(3-(4-(1-Aminocyclobutyl)phenyl)-5-phenyl-3H-imidazo[4,5-b]pyridin-2-yl)pyridin-2-amine (ARQ 092): An Orally Bioavailable, Selective, and Potent Allosteric AKT Inhibitor. J.Med.Chem., 59, 2016
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1GZO
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![BU of 1gzo by Molmil](/molmil-images/mine/1gzo) | |
1GZK
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![BU of 1gzk by Molmil](/molmil-images/mine/1gzk) | |
8K9H
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1HLF
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![BU of 1hlf by Molmil](/molmil-images/mine/1hlf) | BINDING OF GLUCOPYRANOSYLIDENE-SPIRO-THIOHYDANTOIN TO GLYCOGEN PHOSPHORYLASE B: KINETIC AND CRYSTALLOGRAPHIC STUD | Descriptor: | (5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-thioxo-6-oxa-1,3-diazaspiro[4.5]decan-4-one, GLYCOGEN PHOSPHORYLASE, PYRIDOXAL-5'-PHOSPHATE | Authors: | Oikonomakos, N.G, Skamnaki, V.T, Docsa, T, Toth, B, Gergely, P, Osz, E, Szilagyi, L, Somsak, L. | Deposit date: | 2000-12-01 | Release date: | 2000-12-13 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Kinetic and crystallographic studies of glucopyranosylidene spirothiohydantoin
binding to glycogen phosphorylase B BIOORG.MED.CHEM., 10, 2002
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6ESC
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![BU of 6esc by Molmil](/molmil-images/mine/6esc) | Crystal structure of Pseudorabies virus glycoprotein B | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein B, GLYCEROL | Authors: | Backovic, M, Vaney, M.C, Rey, F.A, Haouz, A. | Deposit date: | 2017-10-20 | Release date: | 2017-11-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-Function Dissection of Pseudorabies Virus Glycoprotein B Fusion Loops. J.Virol., 92, 2018
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5D6Q
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![BU of 5d6q by Molmil](/molmil-images/mine/5d6q) | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl}urea, DNA gyrase subunit B, ... | Authors: | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | Deposit date: | 2015-08-12 | Release date: | 2015-11-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of Azaindole Ureas as a Novel Class of Bacterial Gyrase B Inhibitors. J.Med.Chem., 58, 2015
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6BVF
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3OPI
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![BU of 3opi by Molmil](/molmil-images/mine/3opi) | 7-DEAZA-2'-DEOXYADENOSINE modification in B-FORM DNA | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*AP*(7DA)P*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION, SODIUM ION | Authors: | Kowal, E.A, Ganguly, M, Pallan, P.S, Marky, L.A, Gold, B, Egli, M, Stone, M.P. | Deposit date: | 2010-09-01 | Release date: | 2011-08-31 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Altering the Electrostatic Potential in the Major Groove: Thermodynamic and Structural Characterization of 7-Deaza-2'-deoxyadenosine:dT Base Pairing in DNA. J.Phys.Chem.B, 115, 2011
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5DEG
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![BU of 5deg by Molmil](/molmil-images/mine/5deg) | Crystal structure of B*27:06 bound to the pVIPR peptide | Descriptor: | Beta-2-microglobulin, GLYCEROL, MHC class I antigen, ... | Authors: | Loll, B, Fabian, H, Hee, C.S, Huser, H, Uchanska-Ziegler, B, Ziegler, A. | Deposit date: | 2015-08-25 | Release date: | 2015-11-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Increased Conformational Flexibility of HLA-B*27 Subtypes Associated With Ankylosing Spondylitis. Arthritis Rheumatol, 68, 2016
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6BVN
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5D6P
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![BU of 5d6p by Molmil](/molmil-images/mine/5d6p) | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1-ethyl-3-[4-(hydroxymethyl)-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]urea, DNA gyrase subunit B, ... | Authors: | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | Deposit date: | 2015-08-12 | Release date: | 2015-11-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of Azaindole Ureas as a Novel Class of Bacterial Gyrase B Inhibitors. J.Med.Chem., 58, 2015
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6ANL
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![BU of 6anl by Molmil](/molmil-images/mine/6anl) | Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[1,2-b]pyridazine-based p38 MAP Kinase Inhibitors | Descriptor: | Mitogen-activated protein kinase 14, TAK-715 | Authors: | Snell, G.P, Okada, K, Bragstad, K, Sang, B.-C. | Deposit date: | 2017-08-14 | Release date: | 2018-01-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-based design, synthesis, and biological evaluation of imidazo[1,2-b]pyridazine-based p38 MAP kinase inhibitors. Bioorg. Med. Chem., 26, 2018
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3NY5
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![BU of 3ny5 by Molmil](/molmil-images/mine/3ny5) | Crystal structure of the RBD domain of serine/threonine-protein kinase B-raf from Homo sapiens. Northeast Structural Genomics Consortium Target HR4694F | Descriptor: | Serine/threonine-protein kinase B-raf | Authors: | Vorobiev, S, Su, M, Seetharaman, J, Patel, P, Xiao, R, Ciccosanti, C, Shastry, R, Everett, J.K, Nair, R, Acton, T.B, Rost, B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2010-07-14 | Release date: | 2010-07-28 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.993 Å) | Cite: | Crystal structure of the RBD domain of serine/threonine-protein kinase B-raf from Homo sapiens. To be Published
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5CT7
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![BU of 5ct7 by Molmil](/molmil-images/mine/5ct7) | BRAF in Complex with RAF265 | Descriptor: | 1-methyl-5-({2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl}oxy)-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-amine, Serine/threonine-protein kinase B-raf | Authors: | Appleton, B.A. | Deposit date: | 2015-07-23 | Release date: | 2015-09-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3.17 Å) | Cite: | Discovery of RAF265: A Potent mut-B-RAF Inhibitor for the Treatment of Metastatic Melanoma. Acs Med.Chem.Lett., 6, 2015
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6I5H
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![BU of 6i5h by Molmil](/molmil-images/mine/6i5h) | Crystal structure of CLK1 in complex with furanopyrimidin VN412 | Descriptor: | 1,2-ETHANEDIOL, 5-(1-methylpyrazol-4-yl)-3-(3-phenoxyphenyl)furo[3,2-b]pyridine, Dual specificity protein kinase CLK1, ... | Authors: | Schroeder, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-11-13 | Release date: | 2019-01-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Furo[3,2-b]pyridine: A Privileged Scaffold for Highly Selective Kinase Inhibitors and Effective Modulators of the Hedgehog Pathway. Angew. Chem. Int. Ed. Engl., 58, 2019
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5GPB
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8IBQ
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![BU of 8ibq by Molmil](/molmil-images/mine/8ibq) | Bromodomain and Extra-terminal Domain (BET) BRD4 | Descriptor: | 7-[2-fluoranyl-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine, Bromodomain-containing protein 4 | Authors: | Cao, D, Zhiyan, D, Xiong, B. | Deposit date: | 2023-02-10 | Release date: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Discovery of 1 H -Imidazo[4,5- b ]pyridine Derivatives as Potent and Selective BET Inhibitors for the Management of Neuropathic Pain. J.Med.Chem., 66, 2023
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8IDH
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![BU of 8idh by Molmil](/molmil-images/mine/8idh) | Bromodomain and Extra-terminal Domain (BET) BRD4 | Descriptor: | 7-[2-fluoranyl-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine, Bromodomain-containing protein 4 | Authors: | Cao, D, Zhiyan, D, Xiong, B. | Deposit date: | 2023-02-13 | Release date: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Discovery of 1 H -Imidazo[4,5- b ]pyridine Derivatives as Potent and Selective BET Inhibitors for the Management of Neuropathic Pain. J.Med.Chem., 66, 2023
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6CQ1
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![BU of 6cq1 by Molmil](/molmil-images/mine/6cq1) | BCL6 BTB domain in complex with 15a | Descriptor: | 2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide, B-cell lymphoma 6 protein | Authors: | Linhares, B.M, Cheng, H, Xue, F, Cierpicki, T. | Deposit date: | 2018-03-14 | Release date: | 2019-03-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.69921041 Å) | Cite: | Identification of Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design. J.Med.Chem., 61, 2018
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4EZM
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![BU of 4ezm by Molmil](/molmil-images/mine/4ezm) | Crystal structure of the human IgE-Fc(epsilon)3-4 bound to its B cell receptor derCD23 | Descriptor: | Ig epsilon chain C region, Low affinity immunoglobulin epsilon Fc receptor, alpha-D-mannopyranose, ... | Authors: | Dhaliwal, B, Yuan, D, Sutton, B.J. | Deposit date: | 2012-05-03 | Release date: | 2012-07-18 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Crystal structure of IgE bound to its B-cell receptor CD23 reveals a mechanism of reciprocal allosteric inhibition with high affinity receptor Fc{varepsilon}RI. Proc.Natl.Acad.Sci.USA, 109, 2012
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2RFT
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![BU of 2rft by Molmil](/molmil-images/mine/2rft) | Crystal structure of influenza B virus hemagglutinin in complex with LSTa receptor analog | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Influenza B hemagglutinin (HA), ... | Authors: | Wang, Q, Tian, X, Chen, X, Ma, J. | Deposit date: | 2007-10-01 | Release date: | 2008-02-05 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural basis for receptor specificity of influenza B virus hemagglutinin. Proc.Natl.Acad.Sci.Usa, 104, 2007
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6EW6
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![BU of 6ew6 by Molmil](/molmil-images/mine/6ew6) | Crystal structure of the BCL6 BTB domain in complex with anilinopyrimidine ligand | Descriptor: | B-cell lymphoma 6 protein, ~{N}2-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | Deposit date: | 2017-11-03 | Release date: | 2018-10-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Development of a Novel B-Cell Lymphoma 6 (BCL6) PROTAC To Provide Insight into Small Molecule Targeting of BCL6. ACS Chem. Biol., 13, 2018
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6EW8
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![BU of 6ew8 by Molmil](/molmil-images/mine/6ew8) | |