2Y1D
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![BU of 2y1d by Molmil](/molmil-images/mine/2y1d) | X-ray structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase, DXR, Rv2870c, from Mycobacterium tuberculosis, in complex with a 3,4- dichlorophenyl-substituted fosmidomycin analogue and manganese. | Descriptor: | (1S)-1-(3,4-DICHLOROPHENYL)-3-[FORMYL(HYDROXY)AMINO]PROPYL}PHOSPHONIC ACID, 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE, MANGANESE (II) ION | Authors: | Henriksson, L.M, Larsson, A.M.S, Bergfors, T, Bjorkelid, C, Unge, T, Mowbray, S.L, Jones, T.A. | Deposit date: | 2010-12-08 | Release date: | 2011-06-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Design, Synthesis and X-Ray Crystallographic Studies of Alpha-Aryl Substituted Fosmidomycin Analogues as Inhibitors of Mycobacterium Tuberculosis 1-Deoxy-D-Xylulose-5-Phosphate Reductoisomerase J.Med.Chem, 54, 2011
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2Y1F
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![BU of 2y1f by Molmil](/molmil-images/mine/2y1f) | X-ray structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase, DXR, Rv2870c, from Mycobacterium tuberculosis, in complex with a 3,4- dichlorophenyl-substituted fosmidomycin analogue, manganese and NADPH. | Descriptor: | (1S)-1-(3,4-DICHLOROPHENYL)-3-[FORMYL(HYDROXY)AMINO]PROPYL}PHOSPHONIC ACID, 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE, MANGANESE (II) ION, ... | Authors: | Henriksson, L.M, Larsson, A.M.S, Bergfors, T, Bjorkelid, C, Unge, T, Mowbray, S.L, Jones, T.A. | Deposit date: | 2010-12-08 | Release date: | 2011-06-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Design, Synthesis and X-Ray Crystallographic Studies of Alpha-Aryl Substituted Fosmidomycin Analogues as Inhibitors of Mycobacterium Tuberculosis 1-Deoxy-D-Xylulose-5-Phosphate Reductoisomerase J.Med.Chem, 54, 2011
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2Y1C
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![BU of 2y1c by Molmil](/molmil-images/mine/2y1c) | X-ray structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase, DXR, Rv2870c, from Mycobacterium tuberculosis, in complex with manganese. | Descriptor: | 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE, MANGANESE (II) ION | Authors: | Henriksson, L.M, Larsson, A.M.S, Bergfors, T, Bjorkelid, C, Unge, T, Mowbray, S.L, Jones, T.A. | Deposit date: | 2010-12-08 | Release date: | 2011-06-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design, Synthesis and X-Ray Crystallographic Studies of Alpha-Aryl Substituted Fosmidomycin Analogues as Inhibitors of Mycobacterium Tuberculosis 1-Deoxy-D-Xylulose-5-Phosphate Reductoisomerase J.Med.Chem, 54, 2011
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2Y1E
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![BU of 2y1e by Molmil](/molmil-images/mine/2y1e) | X-ray structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase, DXR, Rv2870c, from Mycobacterium tuberculosis, in complex with manganese. | Descriptor: | 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE, MANGANESE (II) ION, SULFATE ION | Authors: | Henriksson, L.M, Larsson, A.M.S, Bergfors, T, Bjorkelid, C, Unge, T, Mowbray, S.L, Jones, T.A. | Deposit date: | 2010-12-08 | Release date: | 2011-06-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Design, Synthesis and X-Ray Crystallographic Studies of Alpha-Aryl Substituted Fosmidomycin Analogues as Inhibitors of Mycobacterium Tuberculosis 1-Deoxy-D-Xylulose-5-Phosphate Reductoisomerase J.Med.Chem, 54, 2011
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2Y1G
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![BU of 2y1g by Molmil](/molmil-images/mine/2y1g) | X-ray structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase, DXR, Rv2870c, from Mycobacterium tuberculosis, in complex with a 3,4- dichlorophenyl-substituted FR900098 analogue and manganese. | Descriptor: | 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE, 3-(N-HYDROXYACETAMIDO)-1-(3,4-DICHLOROPHENYL)PROPYLPHOSPHONIC ACID, MANGANESE (II) ION, ... | Authors: | Henriksson, L.M, Larsson, A.M.S, Bergfors, T, Bjorkelid, C, Unge, T, Mowbray, S.L, Jones, T.A. | Deposit date: | 2010-12-08 | Release date: | 2011-06-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design, Synthesis and X-Ray Crystallographic Studies of Alpha-Aryl Substituted Fosmidomycin Analogues as Inhibitors of Mycobacterium Tuberculosis 1-Deoxy-D-Xylulose-5-Phosphate Reductoisomerase J.Med.Chem, 54, 2011
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3N2U
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![BU of 3n2u by Molmil](/molmil-images/mine/3n2u) | Crystal structure of the catalytic domain of human MMP12 complexed with the inhibitor N-hydroxy-2-(4-methoxy-N(2-(3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)ethyl)phenylsulfonamido)acetamide | Descriptor: | CALCIUM ION, Macrophage metalloelastase, N-hydroxy-2-{[(4-methoxyphenyl)sulfonyl](2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}ethyl)amino}acetamide, ... | Authors: | Calderone, V. | Deposit date: | 2010-05-19 | Release date: | 2010-11-10 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Structure-based approach to nanomolar, water soluble matrix metalloproteinases inhibitors (MMPIs). Eur.J.Med.Chem., 45, 2010
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3N2V
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4DLD
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![BU of 4dld by Molmil](/molmil-images/mine/4dld) | Crystal structure of the GluK1 ligand-binding domain (S1S2) in complex with the antagonist (S)-2-amino-3-(2-(2-carboxyethyl)-5-chloro-4-nitrophenyl)propionic acid at 2.0 A resolution | Descriptor: | (S)-2-amino-3-(2-(2-carboxyethyl)-5-chloro-4-nitrophenyl)propionic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Venskutonyte, R, Frydenvang, K, Kastrup, J.S. | Deposit date: | 2012-02-06 | Release date: | 2012-10-10 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural and pharmacological characterization of phenylalanine-based AMPA receptor antagonists at kainate receptors Chemmedchem, 7, 2012
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6QGV
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![BU of 6qgv by Molmil](/molmil-images/mine/6qgv) | HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with a Spiro[4.5]decanone inhibitor (JPHM-2-167) | Descriptor: | 8-[(3-methylpyridin-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione, Egl nine homolog 1, GLYCEROL, ... | Authors: | Chowdhury, R, Holt-Martyn, J.P, Rahman, M.Z, Schofield, C.J. | Deposit date: | 2019-01-13 | Release date: | 2020-02-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Studies on spiro[4.5]decanone prolyl hydroxylase domain inhibitors. Medchemcomm, 10, 2019
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4NWD
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![BU of 4nwd by Molmil](/molmil-images/mine/4nwd) | Crystal structure of the kainate receptor GluK3 ligand-binding domain in complex with the agonist (2S,4R)-4-(3-Methylamino-3-oxopropyl)glutamic acid at 2.6 A resolution | Descriptor: | (4R)-4-[3-(methylamino)-3-oxopropyl]-L-glutamic acid, CHLORIDE ION, Glutamate receptor ionotropic, ... | Authors: | Venskutonyte, R, Larsen, A.P, Frydenvang, K, Gajhede, M, Kastrup, J.S. | Deposit date: | 2013-12-06 | Release date: | 2014-08-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Molecular Recognition of Two 2,4-syn-Functionalized (S)-Glutamate Analogues by the Kainate Receptor GluK3 Ligand Binding Domain. Chemmedchem, 9, 2014
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4NWC
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![BU of 4nwc by Molmil](/molmil-images/mine/4nwc) | Crystal structure of the GluK3 ligand-binding domain (S1S2) in complex with the agonist (2S,4R)-4-(3-Methoxy-3-oxopropyl)glutamic acid at 2.01 A resolution. | Descriptor: | (2S,4R)-4-(3-Methoxy-3-oxopropyl) glutamic acid, CHLORIDE ION, Glutamate receptor ionotropic, ... | Authors: | Larsen, A.P, Venskutonyte, R, Frydenvang, K, Gajhede, M, Kastrup, J.S. | Deposit date: | 2013-12-06 | Release date: | 2014-08-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.012 Å) | Cite: | Molecular Recognition of Two 2,4-syn-Functionalized (S)-Glutamate Analogues by the Kainate Receptor GluK3 Ligand Binding Domain. Chemmedchem, 9, 2014
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7ACD
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![BU of 7acd by Molmil](/molmil-images/mine/7acd) | Crystal structure of the human METTL3-METTL14 complex with compound T30 (UZH1a) | Descriptor: | 4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide, ACETATE ION, MAGNESIUM ION, ... | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | Deposit date: | 2020-09-10 | Release date: | 2020-10-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | METTL3 Inhibitors for Epitranscriptomic Modulation of Cellular Processes. Chemmedchem, 16, 2021
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4ACF
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![BU of 4acf by Molmil](/molmil-images/mine/4acf) | CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS GLUTAMINE SYNTHETASE IN COMPLEX WITH IMIDAZOPYRIDINE INHIBITOR ((4-(6-BROMO-3-(BUTYLAMINO)IMIDAZO(1,2-A)PYRIDIN-2-YL)PHENOXY) ACETIC ACID) AND L-METHIONINE-S-SULFOXIMINE PHOSPHATE. | Descriptor: | CHLORIDE ION, GLUTAMINE SYNTHETASE 1, L-METHIONINE-S-SULFOXIMINE PHOSPHATE, ... | Authors: | Nilsson, M.T, Mowbray, S.L. | Deposit date: | 2011-12-15 | Release date: | 2012-10-24 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Synthesis, Biological Evaluation and X-Ray Crystallographic Studies of Imidazo(1,2-A)Pyridine-Based Mycobacterium Tuberculosis Glutamine Synthetase Inhibitors Medchemcomm, 3, 2012
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6ST3
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![BU of 6st3 by Molmil](/molmil-images/mine/6st3) | HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with 4-hydroxy-N-(4-phenoxybenzyl)-2-(1H-pyrazol-1-yl)pyrimidine-5-carboxamide | Descriptor: | 4-oxidanyl-~{N}-[(4-phenoxyphenyl)methyl]-2-pyrazol-1-yl-pyrimidine-5-carboxamide, Egl nine homolog 1, FORMIC ACID, ... | Authors: | Chowdhury, R, Holt-Martyn, J.P, Schofield, C.J. | Deposit date: | 2019-09-10 | Release date: | 2019-12-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.426 Å) | Cite: | Structure-Activity Relationship and Crystallographic Studies on 4-Hydroxypyrimidine HIF Prolyl Hydroxylase Domain Inhibitors. Chemmedchem, 15, 2020
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5DJP
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![BU of 5djp by Molmil](/molmil-images/mine/5djp) | |
4ZN9
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![BU of 4zn9 by Molmil](/molmil-images/mine/4zn9) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with Oxabicyclic Heptene Sulfonate (OBHS) | Descriptor: | Estrogen receptor, Nuclear receptor-interacting peptide, cyclohexa-2,5-dien-1-yl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-05-04 | Release date: | 2015-09-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.215 Å) | Cite: | Development of selective estrogen receptor modulator (SERM)-like activity through an indirect mechanism of estrogen receptor antagonism: defining the binding mode of 7-oxabicyclo[2.2.1]hept-5-ene scaffold core ligands. Chemmedchem, 7, 2012
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5DJV
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![BU of 5djv by Molmil](/molmil-images/mine/5djv) | |
5DJR
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![BU of 5djr by Molmil](/molmil-images/mine/5djr) | Crystal structure of human FPPS in complex with biaryl compound 6 | Descriptor: | 1H,1'H-4,4'-biindole-2-carboxylic acid, Farnesyl pyrophosphate synthase, GLYCEROL, ... | Authors: | Rondeau, J.M, Bourgier, E, Lehmann, S. | Deposit date: | 2015-09-02 | Release date: | 2015-09-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of Novel Allosteric Non-Bisphosphonate Inhibitors of Farnesyl Pyrophosphate Synthase by Integrated Lead Finding. Chemmedchem, 10, 2015
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5DPX
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![BU of 5dpx by Molmil](/molmil-images/mine/5dpx) | 1,2,4-Triazole-3-thione compounds as inhibitors of L1, di-zinc metallo-beta-lactamases. | Descriptor: | 5-(2-methylphenyl)-3H-1,2,4-triazole-3-thione, Metallo-beta-lactamase L1 type 3, SULFATE ION, ... | Authors: | Nauton, L, Garau, G, Khan, R, Dideberg, O. | Deposit date: | 2015-09-14 | Release date: | 2017-01-11 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | 1,2,4-Triazole-3-thione Compounds as Inhibitors of Dizinc Metallo-beta-lactamases. ChemMedChem, 12, 2017
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5DIQ
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![BU of 5diq by Molmil](/molmil-images/mine/5diq) | Crystal structure of human FPPS in complex with salicylic acid derivative 3a | Descriptor: | 2-(naphthalen-1-ylmethoxy)benzoic acid, Farnesyl pyrophosphate synthase, GLYCEROL, ... | Authors: | Rondeau, J.M, Bourgier, E, Lehmann, S. | Deposit date: | 2015-09-01 | Release date: | 2015-09-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of Novel Allosteric Non-Bisphosphonate Inhibitors of Farnesyl Pyrophosphate Synthase by Integrated Lead Finding. Chemmedchem, 10, 2015
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5DGN
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8QUY
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![BU of 8quy by Molmil](/molmil-images/mine/8quy) | Hexameric HIV-1 CA in complex with DDD01728501 | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-methylphenyl)methyl]-1~{H}-quinoxaline-2,3-dione, Spacer peptide 1 | Authors: | Petit, A.P, Fyfe, P.K. | Deposit date: | 2023-10-17 | Release date: | 2024-03-27 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments. Chemmedchem, 19, 2024
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8QVA
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![BU of 8qva by Molmil](/molmil-images/mine/8qva) | Hexameric HIV-1 CA in complex with DDD01829894 | Descriptor: | 1,2-ETHANEDIOL, 7-azanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one, Spacer peptide 1 | Authors: | Petit, A.P, Fyfe, P.K. | Deposit date: | 2023-10-17 | Release date: | 2024-03-27 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments. Chemmedchem, 19, 2024
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8QUH
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![BU of 8quh by Molmil](/molmil-images/mine/8quh) | Hexameric HIV-1 CA in complex with DDD00057456 | Descriptor: | 4-methylquinolin-2-ol, Spacer peptide 1 | Authors: | Petit, A.P, Fyfe, P.K. | Deposit date: | 2023-10-16 | Release date: | 2024-03-27 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments. Chemmedchem, 19, 2024
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8QUI
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![BU of 8qui by Molmil](/molmil-images/mine/8qui) | Hexameric HIV-1 CA in complex with DDD00024969 | Descriptor: | Spacer peptide 1, ethyl (3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate | Authors: | Petit, A.P, Fyfe, P.K. | Deposit date: | 2023-10-16 | Release date: | 2024-03-27 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments. Chemmedchem, 19, 2024
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