1A8Z
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![BU of 1a8z by Molmil](/molmil-images/mine/1a8z) | STRUCTURE DETERMINATION OF A 16.8KDA COPPER PROTEIN RUSTICYANIN AT 2.1A RESOLUTION USING ANOMALOUS SCATTERING DATA WITH DIRECT METHODS | Descriptor: | COPPER (I) ION, RUSTICYANIN | Authors: | Harvey, I, Hao, Q, Duke, E.M.H, Ingledew, W.J, Hasnain, S.S. | Deposit date: | 1998-03-30 | Release date: | 1998-06-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure determination of a 16.8 kDa copper protein at 2.1 A resolution using anomalous scattering data with direct methods. Acta Crystallogr.,Sect.D, 54, 1998
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6W8L
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![BU of 6w8l by Molmil](/molmil-images/mine/6w8l) | Crystal structure of JAK1 kinase with compound 10 | Descriptor: | N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide, Tyrosine-protein kinase JAK1 | Authors: | Vajdos, F.F. | Deposit date: | 2020-03-20 | Release date: | 2020-04-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1. Bioorg.Med.Chem., 28, 2020
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1A3Z
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![BU of 1a3z by Molmil](/molmil-images/mine/1a3z) | REDUCED RUSTICYANIN AT 1.9 ANGSTROMS | Descriptor: | COPPER (I) ION, RUSTICYANIN | Authors: | Zhao, D, Shoham, M. | Deposit date: | 1998-01-27 | Release date: | 1998-07-29 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Rusticyanin: Extremes in acid stability and redox potential explained by the crystal structure. Biophys.J., 74, 1998
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8AOL
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![BU of 8aol by Molmil](/molmil-images/mine/8aol) | Crystal structure of S-layer protein SlpX from Lactobacillus acidophilus, domain III (aa 363-499) | Descriptor: | ACETATE ION, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Sagmeister, T, Damisch, E, Eder, M, Dordic, A, Vejzovic, D, Pavkov-Keller, T. | Deposit date: | 2022-08-08 | Release date: | 2023-08-23 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The molecular architecture of Lactobacillus S-layer: Assembly and attachment to teichoic acids. Proc.Natl.Acad.Sci.USA, 121, 2024
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8ALU
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![BU of 8alu by Molmil](/molmil-images/mine/8alu) | Crystal structure of the teichoic acid binding domain of SlpA, S-layer protein from Lactobacillus acidophilus (aa. 314-444) | Descriptor: | PHOSPHATE ION, S-layer protein | Authors: | Eder, M, Dordic, A, Sagmeister, T, Vejzovic, D, Pavkov-Keller, T. | Deposit date: | 2022-08-01 | Release date: | 2023-08-16 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | The molecular architecture of Lactobacillus S-layer: Assembly and attachment to teichoic acids. Proc.Natl.Acad.Sci.USA, 121, 2024
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4KHR
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![BU of 4khr by Molmil](/molmil-images/mine/4khr) | HCV NS5B GT1A C316Y with GSK5852 | Descriptor: | NS5B RNA-dependent RNA polymerase, SULFATE ION, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | Deposit date: | 2013-05-01 | Release date: | 2013-05-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
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7ZOZ
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![BU of 7zoz by Molmil](/molmil-images/mine/7zoz) | Crystal structure of Siglec-15 in complex with Fab | Descriptor: | Anti-Siglec 15 Fab HC, Anti-Siglec 15 Fab LC, Sialic acid-binding Ig-like lectin 15 | Authors: | Lenza, M.P, Oyenarte, I, Jimenez-Barbero, J, Ereno-Orbea, J. | Deposit date: | 2022-04-26 | Release date: | 2023-06-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.104 Å) | Cite: | Structural insights into Siglec-15 reveal glycosylation dependency for its interaction with T cells through integrin CD11b. Nat Commun, 14, 2023
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7ZOR
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![BU of 7zor by Molmil](/molmil-images/mine/7zor) | Crystal structure of anti-Siglec-15 Fab | Descriptor: | Anti-siglec15 FAB HC, Anti-siglec15 FAB LC | Authors: | Lenza, M.P, Oyenarte, I, Jimenez-Barbero, J, Ereno-Orbea, J. | Deposit date: | 2022-04-26 | Release date: | 2023-06-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.933 Å) | Cite: | Structural insights into Siglec-15 reveal glycosylation dependency for its interaction with T cells through integrin CD11b. Nat Commun, 14, 2023
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4KAI
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![BU of 4kai by Molmil](/molmil-images/mine/4kai) | HCV NS5B GT1B N316 with GSK5852A | Descriptor: | HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | Deposit date: | 2013-04-22 | Release date: | 2013-05-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
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4KE5
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![BU of 4ke5 by Molmil](/molmil-images/mine/4ke5) | HCV NS5B GT1B N316Y with GSK5852 | Descriptor: | HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | Deposit date: | 2013-04-25 | Release date: | 2013-05-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
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4KB7
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![BU of 4kb7 by Molmil](/molmil-images/mine/4kb7) | HCV NS5B GT1B N316Y with CMPD 32 | Descriptor: | 5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide, HCV Polymerase | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | Deposit date: | 2013-04-23 | Release date: | 2013-05-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
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4KBI
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![BU of 4kbi by Molmil](/molmil-images/mine/4kbi) | HCV NS5B GT1B N316Y with CMPD 4 | Descriptor: | 5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide, HCV Polymerase | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | Deposit date: | 2013-04-23 | Release date: | 2013-05-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
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4KHM
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![BU of 4khm by Molmil](/molmil-images/mine/4khm) | HCV NS5B GT1A with GSK5852 | Descriptor: | HCV Polymerase, SULFATE ION, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | Deposit date: | 2013-04-30 | Release date: | 2013-05-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
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5HI3
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![BU of 5hi3 by Molmil](/molmil-images/mine/5hi3) | |
2M1R
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![BU of 2m1r by Molmil](/molmil-images/mine/2m1r) | PHD domain of ING4 N214D mutant | Descriptor: | Inhibitor of growth protein 4, ZINC ION | Authors: | Blanco, F.J. | Deposit date: | 2012-12-05 | Release date: | 2012-12-26 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Functional impact of cancer-associated mutations in the tumor suppressor protein ING4. Carcinogenesis, 31, 2010
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5HI5
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![BU of 5hi5 by Molmil](/molmil-images/mine/5hi5) | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists | Descriptor: | (4S,20R)-7-chloro-N-methyl-4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-3,18-dioxo-2,19-diazatetracyclo[20.2.2.1~6,10~.1~11,15~]octacosa-1(24),6(28),7,9,11(27),12,14,22,25-nonaene-20-carboxamide, CAT-2000 FAB heavy chain, CAT-2000 light chain, ... | Authors: | Liu, S. | Deposit date: | 2016-01-11 | Release date: | 2016-08-31 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists. Sci Rep, 6, 2016
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8S8C
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![BU of 8s8c by Molmil](/molmil-images/mine/8s8c) | Structure of Kras in complex with inhibitor MK-1084 | Descriptor: | (5aSa,17aRa)- 20-Chloro-2-[(2S,5R)-2,5-dimethyl-4-(prop-2-enoyl)piperazin-1-yl]-14,17-difluoro-6-(propan-2-yl)-11,12-dihydro-4H-1,18-(ethanediylidene)pyrido[4,3-e]pyrimido[1,6-g][1,4,7,9]benzodioxadiazacyclododecin-4-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Day, P.J, Cleasby, A. | Deposit date: | 2024-03-06 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of MK-1084: An Orally Bioavailable and Low-Dose KRAS G12C Inhibitor. J.Med.Chem., 2024
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8Q1O
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![BU of 8q1o by Molmil](/molmil-images/mine/8q1o) | S-layer protein SlpA from Lactobacillus amylovorus, domain I (aa 32-209), important for Self-assembly | Descriptor: | PHOSPHATE ION, S-layer | Authors: | Sagmeister, T, Grininger, C, Eder, M, Pavkov-Keller, T. | Deposit date: | 2023-08-01 | Release date: | 2023-09-06 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (3.401 Å) | Cite: | The molecular architecture of Lactobacillus S-layer: Assembly and attachment to teichoic acids. Proc.Natl.Acad.Sci.USA, 121, 2024
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5HI4
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![BU of 5hi4 by Molmil](/molmil-images/mine/5hi4) | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists | Descriptor: | (9'S,17'R)-6'-chloro-N-methyl-9'-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-10',19'-dioxo-2'-oxa-11',18'-diazaspiro[cyclopentane-1,21'-tetracyclo[20.2.2.2~12,15~.1~3,7~]nonacosane]-1'(24'),3'(29'),4',6',12',14',22',25',27'-nonaene-17'-carboxamide, CAT-2000 FAB heavy chain, CAT-2000 FAB light chain, ... | Authors: | Liu, S. | Deposit date: | 2016-01-11 | Release date: | 2016-08-31 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists. Sci Rep, 6, 2016
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5D1X
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![BU of 5d1x by Molmil](/molmil-images/mine/5d1x) | IsdB NEAT2 bound by D4-30 | Descriptor: | D4-30 Heavy Chain, D4-30 Light Chain, Iron-regulated surface determinant protein B, ... | Authors: | Deng, X. | Deposit date: | 2015-08-04 | Release date: | 2016-08-10 | Last modified: | 2016-12-07 | Method: | X-RAY DIFFRACTION (3.21 Å) | Cite: | Germline-encoded neutralization of a Staphylococcus aureus virulence factor by the human antibody repertoire. Nat Commun, 7, 2016
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7S13
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![BU of 7s13 by Molmil](/molmil-images/mine/7s13) | Crystal structure of Fab in complex with mouse CD96 dimer | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CITRATE ANION, ... | Authors: | Lee, P.S, Barman, I, Strop, P. | Deposit date: | 2021-08-31 | Release date: | 2021-10-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Antibody blockade of CD96 by distinct molecular mechanisms. Mabs, 13, 2021
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7S11
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![BU of 7s11 by Molmil](/molmil-images/mine/7s11) | Crystal structure of Fab in complex with mouse CD96 monomer | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab heavy chain, Fab light chain, ... | Authors: | Lee, P.S, Chau, B, Strop, P. | Deposit date: | 2021-08-31 | Release date: | 2021-11-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Antibody blockade of CD96 by distinct molecular mechanisms. Mabs, 13, 2021
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6XKR
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![BU of 6xkr by Molmil](/molmil-images/mine/6xkr) | Structure of Sasanlimab Fab in complex with PD-1 | Descriptor: | GLYCEROL, Programmed cell death protein 1, Sasanlimab Fab Heavy chain, ... | Authors: | Kimberlin, C.R, Chin, S.M. | Deposit date: | 2020-06-27 | Release date: | 2020-09-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Pharmacologic Properties and Preclinical Activity of Sasanlimab, A High-affinity Engineered Anti-Human PD-1 Antibody. Mol.Cancer Ther., 19, 2020
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1CL5
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![BU of 1cl5 by Molmil](/molmil-images/mine/1cl5) | |
6TT0
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![BU of 6tt0 by Molmil](/molmil-images/mine/6tt0) | Crystal structure of a potent and reversible dual binding site Acetylcholinesterase chiral inhibitor | Descriptor: | (1~{R},3~{S})-~{N}-(6,7-dimethoxy-2-oxidanylidene-chromen-3-yl)-3-[(phenylmethyl)amino]cyclohexane-1-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | Authors: | de la Mora, E, Mangiatordi, G.F, Belviso, B.D, Caliandro, R, Colletier, J.P, Catto, M. | Deposit date: | 2019-12-22 | Release date: | 2020-06-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.80003023 Å) | Cite: | Chiral Separation, X-ray Structure, and Biological Evaluation of a Potent and Reversible Dual Binding Site AChE Inhibitor. Acs Med.Chem.Lett., 11, 2020
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