3IFN
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![BU of 3ifn by Molmil](/molmil-images/mine/3ifn) | X-ray structure of amyloid beta peptide:antibody (Abeta1-40:12A11) complex | Descriptor: | 12A11 FAB antibody heavy chain, 12A11 FAB antibody light chain, Amyloid beta A4 protein | Authors: | Weis, W.I, Feinberg, H, Basi, G.S, Schenk, D. | Deposit date: | 2009-07-24 | Release date: | 2009-11-17 | Last modified: | 2013-06-19 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural correlates of antibodies associated with acute reversal of amyloid beta-related behavioral deficits in a mouse model of Alzheimer disease. J.Biol.Chem., 285, 2010
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5L57
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![BU of 5l57 by Molmil](/molmil-images/mine/5l57) | Crystal structure of Iso-citrate Dehydrogenase R132H in complex with a novel inhibitor (compound 13a) | Descriptor: | (1~{R},5~{S})-3-[6-(3-methylbutoxy)-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid, Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Levy, C. | Deposit date: | 2016-05-28 | Release date: | 2016-12-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.695 Å) | Cite: | Discovery and Optimization of Allosteric Inhibitors of Mutant Isocitrate Dehydrogenase 1 (R132H IDH1) Displaying Activity in Human Acute Myeloid Leukemia Cells. J.Med.Chem., 59, 2016
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4COX
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![BU of 4cox by Molmil](/molmil-images/mine/4cox) | |
6TD3
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![BU of 6td3 by Molmil](/molmil-images/mine/6td3) | Structure of DDB1 bound to CR8-engaged CDK12-cyclinK | Descriptor: | (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol, Cyclin-K, Cyclin-dependent kinase 12, ... | Authors: | Bunker, R.D, Petzold, G, Kozicka, Z, Thoma, N.H. | Deposit date: | 2019-11-07 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.46 Å) | Cite: | The CDK inhibitor CR8 acts as a molecular glue degrader that depletes cyclin K. Nature, 585, 2020
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6UW1
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![BU of 6uw1 by Molmil](/molmil-images/mine/6uw1) | The crystal structure of FbiA from Mycobacterium Smegmatis, Fo bound form | Descriptor: | 1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol, CALCIUM ION, Phosphoenolpyruvate transferase | Authors: | Grinter, R, Gillett, D, Cordero, P.R.F, Greening, C. | Deposit date: | 2019-11-04 | Release date: | 2020-05-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.205 Å) | Cite: | Cellular and Structural Basis of Synthesis of the Unique Intermediate Dehydro-F420-0 in Mycobacteria. mSystems, 5, 2020
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6UW7
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![BU of 6uw7 by Molmil](/molmil-images/mine/6uw7) | The crystal structure of FbiA from Mycobacterium smegmatis, Dehydro-F420-0 bound form | Descriptor: | 2-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[2,4,8-tris(oxidanylidene)-1,9-dihydropyrimido[4,5-b]quinolin-10-yl]pentoxy]phosphoryl]oxyprop-2-enoic acid, CALCIUM ION, GLYCEROL, ... | Authors: | Grinter, R, Gillett, D, Cordero, P.R.F, Izore, T, Greening, C. | Deposit date: | 2019-11-04 | Release date: | 2020-05-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.342 Å) | Cite: | Cellular and Structural Basis of Synthesis of the Unique Intermediate Dehydro-F420-0 in Mycobacteria. mSystems, 5, 2020
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6UVX
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![BU of 6uvx by Molmil](/molmil-images/mine/6uvx) | The crystal structure of FbiA from Mycobacterium Smegmatis, Apo state | Descriptor: | CALCIUM ION, Phosphoenolpyruvate transferase | Authors: | Grinter, R, Gillett, D, Cordero, P.R.F, Greening, C. | Deposit date: | 2019-11-04 | Release date: | 2020-05-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Cellular and Structural Basis of Synthesis of the Unique Intermediate Dehydro-F420-0 in Mycobacteria. mSystems, 5, 2020
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6UW5
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![BU of 6uw5 by Molmil](/molmil-images/mine/6uw5) | The crystal structure of FbiA from Mycobacterium smegmatis, GDP and Fo bound form | Descriptor: | 1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Grinter, R, Gillett, D, Cordero, P.R.F, Greening, C. | Deposit date: | 2019-11-04 | Release date: | 2020-05-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Cellular and Structural Basis of Synthesis of the Unique Intermediate Dehydro-F420-0 in Mycobacteria. mSystems, 5, 2020
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6UW3
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![BU of 6uw3 by Molmil](/molmil-images/mine/6uw3) | The crystal structure of FbiA from Mycobacterium Smegmatis, GDP Bound form | Descriptor: | CALCIUM ION, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Grinter, R, Gillett, D, Cordero, P.R.F, Greening, C. | Deposit date: | 2019-11-04 | Release date: | 2020-05-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Cellular and Structural Basis of Synthesis of the Unique Intermediate Dehydro-F420-0 in Mycobacteria. mSystems, 5, 2020
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4ZBF
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![BU of 4zbf by Molmil](/molmil-images/mine/4zbf) | Mcl-1 complexed with small molecules | Descriptor: | (1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Zhao, B. | Deposit date: | 2015-04-14 | Release date: | 2015-04-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of tricyclic indoles that potently inhibit mcl-1 using fragment-based methods and structure-based design. J.Med.Chem., 58, 2015
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4ZBI
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![BU of 4zbi by Molmil](/molmil-images/mine/4zbi) | Mcl-1 complexed with small molecules | Descriptor: | 1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Zhao, B. | Deposit date: | 2015-04-14 | Release date: | 2015-04-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of tricyclic indoles that potently inhibit mcl-1 using fragment-based methods and structure-based design. J.Med.Chem., 58, 2015
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4GLR
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![BU of 4glr by Molmil](/molmil-images/mine/4glr) | Structure of the anti-ptau Fab (pT231/pS235_1) in complex with phosphoepitope pT231/pS235 | Descriptor: | PHOSPHATE ION, anti-ptau heavy chain, anti-ptau light chain, ... | Authors: | Tu, C, Mosyak, L, Bard, J. | Deposit date: | 2012-08-14 | Release date: | 2012-11-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | An Ultra-specific Avian Antibody to Phosphorylated Tau Protein Reveals a Unique Mechanism for Phosphoepitope Recognition. J.Biol.Chem., 287, 2012
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4HW3
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![BU of 4hw3 by Molmil](/molmil-images/mine/4hw3) | Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design | Descriptor: | 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Zhao, B. | Deposit date: | 2012-11-07 | Release date: | 2013-01-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of potent myeloid cell leukemia 1 (Mcl-1) inhibitors using fragment-based methods and structure-based design. J.Med.Chem., 56, 2013
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4HW2
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![BU of 4hw2 by Molmil](/molmil-images/mine/4hw2) | Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design | Descriptor: | 1,2-ETHANEDIOL, 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1, ... | Authors: | Zhao, B. | Deposit date: | 2012-11-07 | Release date: | 2013-01-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of potent myeloid cell leukemia 1 (Mcl-1) inhibitors using fragment-based methods and structure-based design. J.Med.Chem., 56, 2013
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4HW4
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![BU of 4hw4 by Molmil](/molmil-images/mine/4hw4) | |
8OKH
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![BU of 8okh by Molmil](/molmil-images/mine/8okh) | |
7N6F
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![BU of 7n6f by Molmil](/molmil-images/mine/7n6f) | Co-complex CYP46A1 with compound 3f | Descriptor: | (3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl}methanone, 1,2-ETHANEDIOL, Cholesterol 24-hydroxylase, ... | Authors: | Lane, W, Gay, S.C. | Deposit date: | 2021-06-08 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Design and synthesis of aryl-piperidine derivatives as potent and selective PET tracers for cholesterol 24-hydroxylase (CH24H) Eur.J.Med.Chem., 240, 2022
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8SMQ
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![BU of 8smq by Molmil](/molmil-images/mine/8smq) | Crystal Structure of the N-terminal Domain of the Cryptic Surface Protein (CD630_25440) from Clostridium difficile. | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | Authors: | Minasov, G, Shuvalova, L, Brunzelle, J.S, Kiryukhina, O, Wawrzak, Z, Satchell, K.J.F, Center for Structural Biology of Infectious Diseases (CSBID), Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2023-04-26 | Release date: | 2023-05-10 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Protein target highlights in CASP15: Analysis of models by structure providers. Proteins, 91, 2023
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6I82
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![BU of 6i82 by Molmil](/molmil-images/mine/6i82) | Crystal structure of partially phosphorylated RET V804M tyrosine kinase domain complexed with PDD00018412 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, FORMIC ACID, ... | Authors: | Burschowsky, D, Seewooruthun, C, Bayliss, R, Carr, M.D, Echalier, A, Jordan, A.M. | Deposit date: | 2018-11-19 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery and Optimization of wt-RET/KDR-Selective Inhibitors of RETV804MKinase. Acs Med.Chem.Lett., 11, 2020
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4OZD
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![BU of 4ozd by Molmil](/molmil-images/mine/4ozd) | Crystal structure of PdSP15a | Descriptor: | 14.4 kDa salivary protein | Authors: | Andersen, J.F, Alvarenga, P.H. | Deposit date: | 2014-02-14 | Release date: | 2015-03-04 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Protection against cutaneous leishmaniasis in non-human primates by immunization with an insect salivary protein To be published
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6I83
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![BU of 6i83 by Molmil](/molmil-images/mine/6i83) | Crystal structure of phosphorylated RET V804M tyrosine kinase domain complexed with PDD00018366 | Descriptor: | 4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide, FORMIC ACID, Proto-oncogene tyrosine-protein kinase receptor Ret | Authors: | Burschowsky, D, Seewooruthun, C, Bayliss, R, Carr, M.D, Echalier, A, Jordan, A.M. | Deposit date: | 2018-11-19 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Discovery and Optimization of wt-RET/KDR-Selective Inhibitors of RETV804MKinase. Acs Med.Chem.Lett., 11, 2020
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1PXX
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![BU of 1pxx by Molmil](/molmil-images/mine/1pxx) | CRYSTAL STRUCTURE OF DICLOFENAC BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2 | Descriptor: | 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Kiefer, J.R, Rowlinson, S.W, Prusakiewicz, J.J, Pawlitz, J.L, Kozak, K.R, Kalgutkar, A.S, Stallings, W.C, Marnett, L.J, Kurumbail, R.G. | Deposit date: | 2003-07-07 | Release date: | 2003-09-09 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | A Novel Mechanism of Cyclooxygenase-2 Inhibition Involving Interactions with Ser-530 and Tyr-385. J.Biol.Chem., 278, 2003
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1CVU
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![BU of 1cvu by Molmil](/molmil-images/mine/1cvu) | CRYSTAL STRUCTURE OF ARACHIDONIC ACID BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ARACHIDONIC ACID, ... | Authors: | Kiefer, J.R, Pawlitz, J.L, Moreland, K.T, Stegeman, R.A, Gierse, J.K, Stevens, A.M, Goodwin, D.C, Rowlinson, S.W, Marnett, L.J, Stallings, W.C, Kurumbail, R.G. | Deposit date: | 1999-08-24 | Release date: | 2000-05-16 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural insights into the stereochemistry of the cyclooxygenase reaction. Nature, 405, 2000
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1DDX
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![BU of 1ddx by Molmil](/molmil-images/mine/1ddx) | CRYSTAL STRUCTURE OF A MIXTURE OF ARACHIDONIC ACID AND PROSTAGLANDIN BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2: PROSTAGLANDIN STRUCTURE | 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-[6-(3-HYDROPEROXY-OCT-1-ENYL)-2,3-DIOXA-BICYCLO[2.2.1]HEPT-5-YL]-HEPT-5-ENOIC ACID, ... | Authors: | Kiefer, J.R, Pawlitz, J.L, Moreland, K.T, Stegeman, R.A, Gierse, J.K, Stevens, A.M, Goodwin, D.C, Rowlinson, S.W, Marnett, L.J, Stallings, W.C, Kurumbail, R.G. | Deposit date: | 1999-11-11 | Release date: | 2000-05-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural insights into the stereochemistry of the cyclooxygenase reaction. Nature, 405, 2000
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