1WBN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1wbn by Molmil](/molmil-images/mine/1wbn) | fragment based p38 inhibitors | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE 14, N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRIDIN-3-YLOXY)METHYL]PHENYL}UREA | Authors: | Cleasby, A, Devine, L.A, Gill, A.L, Jhoti, H. | Deposit date: | 2004-11-04 | Release date: | 2005-11-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Identification of Novel P38Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation. J.Med.Chem., 48, 2005
|
|
5UDA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uda by Molmil](/molmil-images/mine/5uda) | |
4IIT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4iit by Molmil](/molmil-images/mine/4iit) | |
5UGU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ugu by Molmil](/molmil-images/mine/5ugu) | Crystal structure of M. tuberculosis InhA inhibited by PT506 | Descriptor: | 2-[4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Eltschkner, S, Pschibul, A, Spagnuolo, L.A, Yu, W, Tonge, P.J, Kisker, C. | Deposit date: | 2017-01-10 | Release date: | 2017-02-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors. J. Am. Chem. Soc., 139, 2017
|
|
7Q5V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q5v by Molmil](/molmil-images/mine/7q5v) | HIF PROLYL HYDROXYLASE 2 (PHD2/EGLN1) IN COMPLEX WITH N-OXALYLGLYCINE (NOG) AND HIF-2 ALPHA CODD (523-542) | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, Egl nine homolog 1, ... | Authors: | Figg Jr, W.D, McDonough, M.A, Chowdhury, R, Nakashima, Y, Schofield, C.J. | Deposit date: | 2021-11-04 | Release date: | 2022-11-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Structural basis for binding of the renal carcinoma target hypoxia-inducible factor 2 alpha to prolyl hydroxylase domain 2. Proteins, 91, 2023
|
|
4EZH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ezh by Molmil](/molmil-images/mine/4ezh) | |
5UGT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ugt by Molmil](/molmil-images/mine/5ugt) | Crystal structure of M. tuberculosis InhA inhibited by PT504 | Descriptor: | 2-(2-chloranylphenoxy)-5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Eltschkner, S, Pschibul, A, Spagnuolo, L.A, Yu, W, Tonge, P.J, Kisker, C. | Deposit date: | 2017-01-10 | Release date: | 2017-02-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors. J. Am. Chem. Soc., 139, 2017
|
|
4ICT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ict by Molmil](/molmil-images/mine/4ict) | Substrate and reaction specificity of Mycobacterium tuberculosis cytochrome P450 CYP121 | Descriptor: | (3S,6S)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dione, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Fonvielle, M, Le Du, M.-H, Lequin, O, Lecoq, A, Jacquet, M, Thai, R, Dubois, S, Grach, G, Gondry, M, Belin, P. | Deposit date: | 2012-12-11 | Release date: | 2013-05-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Substrate and Reaction Specificity of Mycobacterium tuberculosis Cytochrome P450 CYP121: INSIGHTS FROM BIOCHEMICAL STUDIES AND CRYSTAL STRUCTURES. J.Biol.Chem., 288, 2013
|
|
7Q6V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q6v by Molmil](/molmil-images/mine/7q6v) | Crystal structure of the bromodomain of ATAD2 with triazolopyridine (cpd 14) | Descriptor: | (1R,9S)-13-[(8-azanyl-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one, ATPase family AAA domain-containing protein 2, SULFATE ION | Authors: | Patel, S.J, Winter-Holt, J.J. | Deposit date: | 2021-11-09 | Release date: | 2022-01-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Discovery of a Potent and Selective ATAD2 Bromodomain Inhibitor with Antiproliferative Activity in Breast Cancer Models. J.Med.Chem., 65, 2022
|
|
5UNY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uny by Molmil](/molmil-images/mine/5uny) | Structure of rat neuronal nitric oxide synthase heme domain in complex with (RS)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile | Descriptor: | 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile, 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-01-31 | Release date: | 2017-05-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
|
|
1WBO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1wbo by Molmil](/molmil-images/mine/1wbo) | fragment based p38 inhibitors | Descriptor: | 2-CHLOROPHENOL, MITOGEN-ACTIVATED PROTEIN KINASE 14 | Authors: | Cleasby, A, Devine, L, Gill, A, Jhoti, H. | Deposit date: | 2004-11-04 | Release date: | 2005-01-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Fragment-Based Lead Discovery Using X-Ray Crystallography J.Med.Chem., 48, 2005
|
|
1WBW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1wbw by Molmil](/molmil-images/mine/1wbw) | Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation. | Descriptor: | 3-(1-NAPHTHYLMETHOXY)PYRIDIN-2-AMINE, MITOGEN-ACTIVATED PROTEIN KINASE 14 | Authors: | Tickle, J, Cleasby, A, Devine, L.A, Jhoti, H. | Deposit date: | 2004-11-05 | Release date: | 2005-11-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Identification of Novel P38Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation J.Med.Chem., 48, 2005
|
|
4IDZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4idz by Molmil](/molmil-images/mine/4idz) | Crystal structure of the human fat mass and obesity associated protein (FTO) in complex with N-oxalylglycine (NOG) | Descriptor: | Alpha-ketoglutarate-dependent dioxygenase FTO, GLYCEROL, N-OXALYLGLYCINE, ... | Authors: | Aik, W.S, McDonough, M.A, Schofield, C.J. | Deposit date: | 2012-12-13 | Release date: | 2013-04-03 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Structural basis for inhibition of the fat mass and obesity associated protein (FTO) J.Med.Chem., 56, 2013
|
|
1WBV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1wbv by Molmil](/molmil-images/mine/1wbv) | Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation. | Descriptor: | 3-FLUORO-N-1H-INDOL-5-YL-5-MORPHOLIN-4-YLBENZAMIDE, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Tickle, J, Cleasby, A, Devine, L.A, Jhoti, H. | Deposit date: | 2004-11-05 | Release date: | 2005-11-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of Novel P38Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation. J.Med.Chem., 48, 2005
|
|
5UNR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5unr by Molmil](/molmil-images/mine/5unr) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-[(2-aminoquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile | Descriptor: | 3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-01-31 | Release date: | 2017-05-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
|
|
5UIT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uit by Molmil](/molmil-images/mine/5uit) | Crystal structure of IRAK4 in complex with compound 14 | Descriptor: | 1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}-7-[(propan-2-yl)oxy]isoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Han, S, Chang, J.S. | Deposit date: | 2017-01-14 | Release date: | 2017-05-24 | Last modified: | 2017-07-26 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design. J. Med. Chem., 60, 2017
|
|
4J2W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4j2w by Molmil](/molmil-images/mine/4j2w) | Crystal Structure of kynurenine 3-monooxygenase (KMO-396Prot-Se) | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Kynurenine 3-monooxygenase | Authors: | Amaral, M, Levy, C, Heyes, D.J, Lafite, P, Outeiro, T.F, Giorgini, F, Leys, D, Scrutton, N.S. | Deposit date: | 2013-02-05 | Release date: | 2013-04-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural basis of kynurenine 3-monooxygenase inhibition. Nature, 496, 2013
|
|
4FSF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fsf by Molmil](/molmil-images/mine/4fsf) | Crystal structure of Pseudomonas aeruginosa PBP3 complexed with compound 14 | Descriptor: | (4R,5S,8Z)-8-(2-amino-1,3-thiazol-4-yl)-1-[3-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-1,2-oxazol-5-yl]-5-formyl-11,11-dimethyl-1,7-dioxo-4-(sulfoamino)-10-oxa-2,6,9-triazadodec-8-en-12-oic acid, Penicillin-binding protein 3 | Authors: | Han, S. | Deposit date: | 2012-06-27 | Release date: | 2012-10-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Novel monobactams utilizing a siderophore uptake mechanism for the treatment of gram-negative infections. Bioorg.Med.Chem.Lett., 22, 2012
|
|
5UNT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5unt by Molmil](/molmil-images/mine/5unt) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-Methyl-7-[(3-((methylamino)methyl)phenoxy)methyl]quinolin-2-amine | Descriptor: | 4-methyl-7-({3-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-01-31 | Release date: | 2017-05-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
|
|
4G32
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4g32 by Molmil](/molmil-images/mine/4g32) | Crystal Structure of a Phospholipid-Lipoxygenase Complex from Pseudomonas aeruginosa at 1.75A (P21212) | Descriptor: | (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradec-5-enoyloxy)propyl (11Z)-octadec-11-enoate, 15S-LIPOXYGENASE, FE (II) ION, ... | Authors: | Carpena, X, Garreta, A, Val-Moraes, S.P, Garcia-Fernandez, Q, Fita, I. | Deposit date: | 2012-07-13 | Release date: | 2013-11-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure and interaction with phospholipids of a prokaryotic lipoxygenase from Pseudomonas aeruginosa. Faseb J., 27, 2013
|
|
4G0D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4g0d by Molmil](/molmil-images/mine/4g0d) | Human collagenase 3 (MMP-13) full form with peptides from pro-domain | Descriptor: | CALCIUM ION, CHLORIDE ION, Collagenase 3, ... | Authors: | Stura, E.A, Vera, L, Visse, R, Nagase, H, Dive, V. | Deposit date: | 2012-07-09 | Release date: | 2013-08-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Crystal structure of full-length human collagenase 3 (MMP-13) with peptides in the active site defines exosites in the catalytic domain. Faseb J., 27, 2013
|
|
4G78
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4g78 by Molmil](/molmil-images/mine/4g78) | |
5VUP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vup by Molmil](/molmil-images/mine/5vup) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(((3-(5-Fluoropyridin-3-yl)propyl)amino)methyl)quinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-({[3-(5-fluoropyridin-3-yl)propyl]amino}methyl)quinolin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-05-19 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem., 60, 2017
|
|
7OO5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7oo5 by Molmil](/molmil-images/mine/7oo5) | |
4GAZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4gaz by Molmil](/molmil-images/mine/4gaz) | Crystal Structure of a Jumonji Domain-containing Protein JMJD5 | Descriptor: | Lysine-specific demethylase 8, N-OXALYLGLYCINE, NICKEL (II) ION | Authors: | Wang, H, Zhou, X, Zhang, X, Tao, Y, Chen, N, Zang, J. | Deposit date: | 2012-07-26 | Release date: | 2013-08-14 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Crystal Structure of a Jumonji Domain-containing Protein JMJD5 To be Published
|
|