6AK4
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![BU of 6ak4 by Molmil](/molmil-images/mine/6ak4) | Crystal structure of human FTO in complex with small-molecule inhibitors | Descriptor: | (~{E})-2-cyano-~{N},~{N}-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide, Alpha-ketoglutarate-dependent dioxygenase FTO,Alpha-ketoglutarate-dependent dioxygenase FTO, ZINC ION | Authors: | Wang, Y, Cao, R, Peng, S, Zhang, W, Huang, N. | Deposit date: | 2018-08-30 | Release date: | 2019-07-10 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Identification of entacapone as a chemical inhibitor of FTO mediating metabolic regulation through FOXO1. Sci Transl Med, 11, 2019
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3COG
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![BU of 3cog by Molmil](/molmil-images/mine/3cog) | Crystal structure of human cystathionase (Cystathionine gamma lyase) in complex with DL-propargylglycine | Descriptor: | (2S)-2-aminopent-4-enoic acid, Cystathionine gamma-lyase, DI(HYDROXYETHYL)ETHER, ... | Authors: | Collins, R, Karlberg, T, Lehtio, L, Arrowsmith, C.H, Berglund, H, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, I, Kallas, A, Kotenyova, T, Moche, M, Nilsson, M.E, Nordlund, P, Nyman, T, Olesen, K, Persson, C, Schuler, H, Svensson, L, Thorsell, A.G, Tresaugues, L, Van den Berg, S, Sagermark, J, Busam, R.D, Welin, M, Weigelt, J, Wikstrom, M, Structural Genomics Consortium (SGC) | Deposit date: | 2008-03-28 | Release date: | 2008-05-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural basis for the inhibition mechanism of human cystathionine gamma-lyase, an enzyme responsible for the production of H(2)S. J.Biol.Chem., 284, 2009
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8JWL
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![BU of 8jwl by Molmil](/molmil-images/mine/8jwl) | |
8JWO
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8JWM
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![BU of 8jwm by Molmil](/molmil-images/mine/8jwm) | Crystal structure of AKRtyl-NADP-tylosin complex | Descriptor: | Aldo/keto reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TYLOSIN | Authors: | Lin, S, Dai, S, Xiao, Z. | Deposit date: | 2023-06-29 | Release date: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | A three-level regulatory mechanism of the aldo-keto reductase subfamily AKR12D. Nat Commun, 15, 2024
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8JWK
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![BU of 8jwk by Molmil](/molmil-images/mine/8jwk) | The second purified state crystal structure of AKRtyl | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Aldo/keto reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Lin, S, Dai, S, Xiao, Z. | Deposit date: | 2023-06-29 | Release date: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | A three-level regulatory mechanism of the aldo-keto reductase subfamily AKR12D. Nat Commun, 15, 2024
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8JWN
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![BU of 8jwn by Molmil](/molmil-images/mine/8jwn) | Crystal structure of AKRtyl-NADPH complex | Descriptor: | Aldo/keto reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Lin, S, Dai, S, Xiao, Z. | Deposit date: | 2023-06-29 | Release date: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | A three-level regulatory mechanism of the aldo-keto reductase subfamily AKR12D. Nat Commun, 15, 2024
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5VAM
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![BU of 5vam by Molmil](/molmil-images/mine/5vam) | BRAF in Complex with RAF709 | Descriptor: | N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide, Serine/threonine-protein kinase B-raf | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2017-03-27 | Release date: | 2017-06-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Design and Discovery of N-(2-Methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide (RAF709): A Potent, Selective, and Efficacious RAF Inhibitor Targeting RAS Mutant Cancers. J. Med. Chem., 60, 2017
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5VAL
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![BU of 5val by Molmil](/molmil-images/mine/5val) | BRAF in Complex with N-(3-(tert-butyl)phenyl)-4-methyl-3-(6-morpholinopyrimidin-4-yl)benzamide | Descriptor: | N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-yl]benzamide, Serine/threonine-protein kinase B-raf | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2017-03-27 | Release date: | 2017-06-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Design and Discovery of N-(2-Methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide (RAF709): A Potent, Selective, and Efficacious RAF Inhibitor Targeting RAS Mutant Cancers. J. Med. Chem., 60, 2017
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7CJS
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![BU of 7cjs by Molmil](/molmil-images/mine/7cjs) | structure of aquaporin | Descriptor: | Aquaporin NIP2-1, CHOLESTEROL HEMISUCCINATE, SODIUM ION, ... | Authors: | Saitoh, Y, Ma, J.F, Suga, M. | Deposit date: | 2020-07-13 | Release date: | 2021-11-03 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural basis for high selectivity of a rice silicon channel Lsi1. Nat Commun, 12, 2021
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7D64
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2R0U
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![BU of 2r0u by Molmil](/molmil-images/mine/2r0u) | Crystal Structure of Chek1 in Complex with Inhibitor 54 | Descriptor: | 6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one, Serine/threonine-protein kinase Chk1 | Authors: | Yan, Y, Ikuta, M. | Deposit date: | 2007-08-21 | Release date: | 2007-10-30 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Synthesis and evaluation of substituted benzoisoquinolinones as potent inhibitors of Chk1 kinase. Bioorg.Med.Chem.Lett., 17, 2007
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8JT8
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![BU of 8jt8 by Molmil](/molmil-images/mine/8jt8) | Crystal structure of 5-HT2AR in complex with (R)-IHCH-7179 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-(4-fluorophenyl)-4-[(7R)-2,5,11-triazatetracyclo[7.6.1.0^2,7.0^12,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl]butan-1-one, 5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, ... | Authors: | Chen, Z, Fan, L, Wang, S. | Deposit date: | 2023-06-21 | Release date: | 2024-02-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Flexible scaffold-based cheminformatics approach for polypharmacological drug design. Cell, 187, 2024
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6LKV
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![BU of 6lkv by Molmil](/molmil-images/mine/6lkv) | Structural and functional insights into macrophage migration inhibitory factor from Oncomelania hupensis, the intermediate host of Schistosoma japonicum | Descriptor: | CHLORIDE ION, Macrophage migration inhibitory factor, SULFATE ION | Authors: | Su, Z.M, Tian, X.Y, Li, H.J, Wei, Z.M, Chen, L.F, Ren, H.X, Peng, W.F, Tang, C.T. | Deposit date: | 2019-12-20 | Release date: | 2020-07-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural and functional insights into macrophage migration inhibitory factor from Oncomelania hupensis, the intermediate host of Schistosoma japonicum. Biochem.J., 477, 2020
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6LKW
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![BU of 6lkw by Molmil](/molmil-images/mine/6lkw) | Structural and functional insights into macrophage migration inhibitory factor from Oncomelania hupensis, the intermediate host of Schistosoma japonicum | Descriptor: | CHLORIDE ION, Macrophage migration inhibitory factor | Authors: | Su, Z.M, Tian, X.Y, Li, H.J, Wei, Z.M, Chen, L.F, Ren, H.X, Peng, W.F, Tang, C.T. | Deposit date: | 2019-12-20 | Release date: | 2020-07-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural and functional insights into macrophage migration inhibitory factor from Oncomelania hupensis, the intermediate host of Schistosoma japonicum. Biochem.J., 477, 2020
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8GRR
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![BU of 8grr by Molmil](/molmil-images/mine/8grr) | Complex of FMDV A/WH/CHA/09 and bovine neutralizing scFv antibody W125 | Descriptor: | A/WH/CHA/09 VP1, A/WH/CHA/09 VP2, A/WH/CHA/09 VP3, ... | Authors: | He, Y, Kun, L. | Deposit date: | 2022-09-02 | Release date: | 2023-10-11 | Last modified: | 2023-12-06 | Method: | ELECTRON MICROSCOPY (3.72 Å) | Cite: | Conserved antigen structures and antibody-driven variations on foot-and-mouth disease virus serotype A revealed by bovine neutralizing monoclonal antibodies. Plos Pathog., 19, 2023
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8GSP
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![BU of 8gsp by Molmil](/molmil-images/mine/8gsp) | Complex of FMDV A/WH/CHA/09 and bovine neutralizing scFv antibody W2 | Descriptor: | A/WH/CHA/09 VP1, A/WH/CHA/09 VP2, A/WH/CHA/09 VP3, ... | Authors: | He, Y, Li, K. | Deposit date: | 2022-09-06 | Release date: | 2023-10-11 | Last modified: | 2023-12-06 | Method: | ELECTRON MICROSCOPY (3.75 Å) | Cite: | Conserved antigen structures and antibody-driven variations on foot-and-mouth disease virus serotype A revealed by bovine neutralizing monoclonal antibodies. Plos Pathog., 19, 2023
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4BCG
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![BU of 4bcg by Molmil](/molmil-images/mine/4bcg) | Structure of CDK9 in complex with cyclin T and a 2-amino-4-heteroaryl- pyrimidine inhibitor | Descriptor: | 2-[[3-(1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile, CYCLIN-DEPENDENT KINASE 9, CYCLIN-T1, ... | Authors: | Hole, A.J, Baumli, S, Wang, S, Endicott, J.A, Noble, M.E.M. | Deposit date: | 2012-10-02 | Release date: | 2013-04-17 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (3.085 Å) | Cite: | Substituted 4-(Thiazol-5-Yl)-2-(Phenylamino)Pyrimidines are Highly Active Cdk9 Inhibitors: Synthesis, X-Ray Crystal Structure, Sar and Anti-Cancer Activities. J.Med.Chem., 56, 2013
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4BCP
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![BU of 4bcp by Molmil](/molmil-images/mine/4bcp) | Structure of CDK2 in complex with cyclin A and a 2-amino-4-heteroaryl- pyrimidine inhibitor | Descriptor: | 2-[[3-(1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2, ... | Authors: | Hole, A.J, Baumli, S, Wang, S, Endicott, J.A, Noble, M.E.M. | Deposit date: | 2012-10-02 | Release date: | 2013-04-17 | Last modified: | 2013-08-07 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Substituted 4-(Thiazol-5-Yl)-2-(Phenylamino)Pyrimidines are Highly Active Cdk9 Inhibitors: Synthesis, X-Ray Crystal Structure, Sar and Anti-Cancer Activities. J.Med.Chem., 56, 2013
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1H3O
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![BU of 1h3o by Molmil](/molmil-images/mine/1h3o) | Crystal Structure of the Human TAF4-TAF12 (TAFII135-TAFII20) Complex | Descriptor: | TRANSCRIPTION INITIATION FACTOR TFIID 135 KDA SUBUNIT, TRANSCRIPTION INITIATION FACTOR TFIID 20/15 KDA SUBUNITS | Authors: | Werten, S, Mitschler, A, Moras, D. | Deposit date: | 2002-09-12 | Release date: | 2002-09-26 | Last modified: | 2019-07-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structure of a Subcomplex of Human Transcription Factor TFIID Formed by TATA Binding Protein-Associated Factors Htaf4 (Htaf(II)135) and Htaf12 (Htaf(II)20). J.Biol.Chem., 277, 2002
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1FPI
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![BU of 1fpi by Molmil](/molmil-images/mine/1fpi) | FRUCTOSE-1,6-BISPHOSPHATASE (D-FRUCTOSE-1,6-BISPHOSPHATE 1-PHOSPHOHYDROLASE) COMPLEXED WITH AMP, 2,5-ANHYDRO-D-GLUCITOL-1,6-BISPHOSPHATE AND POTASSIUM IONS (100 MM) | Descriptor: | 2,5-anhydro-1,6-di-O-phosphono-D-glucitol, ADENOSINE MONOPHOSPHATE, FRUCTOSE-1,6-BISPHOSPHATASE, ... | Authors: | Villeret, V, Lipscomb, W.N. | Deposit date: | 1995-06-02 | Release date: | 1996-06-20 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystallographic evidence for the action of potassium, thallium, and lithium ions on fructose-1,6-bisphosphatase. Proc.Natl.Acad.Sci.USA, 92, 1995
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1FPJ
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![BU of 1fpj by Molmil](/molmil-images/mine/1fpj) | FRUCTOSE-1,6-BISPHOSPHATASE (D-FRUCTOSE-1,6-BISPHOSPHATE 1-PHOSPHOHYDROLASE) COMPLEXED WITH AMP, 2,5-ANHYDRO-D-GLUCITOL-1,6-BISPHOSPHATE, THALLIUM (10 MM) AND LITHIUM IONS (10 MM) | Descriptor: | 2,5-anhydro-1,6-di-O-phosphono-D-glucitol, ADENOSINE MONOPHOSPHATE, FRUCTOSE-1,6-BISPHOSPHATASE, ... | Authors: | Villeret, V, Lipscomb, W.N. | Deposit date: | 1995-06-02 | Release date: | 1996-06-20 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystallographic evidence for the action of potassium, thallium, and lithium ions on fructose-1,6-bisphosphatase. Proc.Natl.Acad.Sci.USA, 92, 1995
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1FPL
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![BU of 1fpl by Molmil](/molmil-images/mine/1fpl) | FRUCTOSE-1,6-BISPHOSPHATASE (D-FRUCTOSE-1,6-BISPHOSPHATE 1-PHOSPHOHYDROLASE) COMPLEXED WITH AMP, 2,5-ANHYDRO-D-GLUCITOL-1,6-BISPHOSPHATE AND THALLIUM IONS (10 MM) | Descriptor: | 2,5-anhydro-1,6-di-O-phosphono-D-glucitol, ADENOSINE MONOPHOSPHATE, FRUCTOSE-1,6-BISPHOSPHATASE, ... | Authors: | Villeret, V, Lipscomb, W.N. | Deposit date: | 1995-06-02 | Release date: | 1996-06-20 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystallographic evidence for the action of potassium, thallium, and lithium ions on fructose-1,6-bisphosphatase. Proc.Natl.Acad.Sci.USA, 92, 1995
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5GWE
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![BU of 5gwe by Molmil](/molmil-images/mine/5gwe) | cytochrome P450 CREJ | Descriptor: | (4-methylphenyl) dihydrogen phosphate, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Dong, S, liu, X, Wang, X, Feng, Y. | Deposit date: | 2016-09-11 | Release date: | 2017-07-12 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Selective oxidation of aliphatic C-H bonds in alkylphenols by a chemomimetic biocatalytic system Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6DRH
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![BU of 6drh by Molmil](/molmil-images/mine/6drh) | ADP-ribosyltransferase toxin/immunity pair | Descriptor: | ADP-ribosyl-(Dinitrogen reductase) hydrolase, MAGNESIUM ION, PAAR repeat-containing protein, ... | Authors: | Bosch, D.E, Ting, S, Allaire, M, Mougous, J.D. | Deposit date: | 2018-06-11 | Release date: | 2018-10-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.299 Å) | Cite: | Bifunctional Immunity Proteins Protect Bacteria against FtsZ-Targeting ADP-Ribosylating Toxins. Cell, 175, 2018
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