7VSP
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![BU of 7vsp by Molmil](/molmil-images/mine/7vsp) | Crystal strcuture of the tandem B-Box domains of COL2 | Descriptor: | ZINC ION, Zinc finger protein CONSTANS-LIKE 2 | Authors: | Lv, X, Liu, R, Du, J. | Deposit date: | 2021-10-27 | Release date: | 2022-03-02 | Last modified: | 2022-03-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Molecular basis of CONSTANS oligomerization in FLOWERING LOCUS T activation. J Integr Plant Biol, 64, 2022
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8BHG
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![BU of 8bhg by Molmil](/molmil-images/mine/8bhg) | GABA-A receptor a5 heteromer - a5V2 - Bretazenil | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Bretazenil, DECYL-BETA-D-MALTOPYRANOSIDE, ... | Authors: | Miller, P.S, Malinauskas, T.M, Omari, K.E, Aricescu, A.R. | Deposit date: | 2022-10-31 | Release date: | 2023-11-15 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | The molecular basis of drug selectivity for alpha 5 subunit-containing GABA A receptors. Nat.Struct.Mol.Biol., 30, 2023
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5AJY
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![BU of 5ajy by Molmil](/molmil-images/mine/5ajy) | Human PFKFB3 in complex with an indole inhibitor 4 | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, N-(4-{[3-(1-methyl-1H-pyrazol-4-yl)-1H-indol-5-yl]oxy}phenyl)glycinamide, ... | Authors: | Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J. | Deposit date: | 2015-02-27 | Release date: | 2015-04-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3. J.Med.Chem., 58, 2015
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5AJV
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![BU of 5ajv by Molmil](/molmil-images/mine/5ajv) | Human PFKFB3 in complex with an indole inhibitor 1 | Descriptor: | (2S)-2-amino-N-[4-[(2-amino-3-cyano-1H-indol-5-yl)oxy]phenyl]-3-hydroxy-propanamide, 2,6-di-O-phosphono-beta-D-fructofuranose, HUMAN PFKFB3, ... | Authors: | Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J. | Deposit date: | 2015-02-27 | Release date: | 2015-04-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.01 Å) | Cite: | Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3. J.Med.Chem., 58, 2015
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4ZZO
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![BU of 4zzo by Molmil](/molmil-images/mine/4zzo) | Human ERK2 in complex with an irreversible inhibitor | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE 1, N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide, SULFATE ION | Authors: | Ward, R.A, Colclough, N, Challinor, M, Debreczeni, J.E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, James, M, Jones, C.D, Jones, C.R, Renshaw, J, Roberts, K, Snow, L, Tonge, M, Yeung, K. | Deposit date: | 2015-04-10 | Release date: | 2015-05-27 | Last modified: | 2015-08-26 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of Erk1/2. J.Med.Chem., 58, 2015
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2AW1
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![BU of 2aw1 by Molmil](/molmil-images/mine/2aw1) | Carbonic anhydrase inhibitors: Valdecoxib binds to a different active site region of the human isoform II as compared to the structurally related cyclooxygenase II "selective" inhibitor Celecoxib | Descriptor: | 4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)BENZENESULFONAMIDE, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase II, ... | Authors: | Di Fiore, A, Pedone, C, D'Ambrosio, K, Scozzafava, A, De Simone, G, Supuran, C.T. | Deposit date: | 2005-08-31 | Release date: | 2006-07-04 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Carbonic anhydrase inhibitors: Valdecoxib binds to a different active site region of the human isoform II as compared to the structurally related cyclooxygenase II Bioorg.Med.Chem.Lett., 16, 2006
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2J8Z
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![BU of 2j8z by Molmil](/molmil-images/mine/2j8z) | Crystal Structure of human P53 inducible oxidoreductase (TP53I3,PIG3) | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, QUINONE OXIDOREDUCTASE | Authors: | Pike, A.C.W, Shafqat, N, Debreczeni, J, Johansson, C, Haroniti, A, Gileadi, O, Arrowsmith, C.H, Edwards, A, Weigelt, J, Sundstrom, M, von Delft, F, Porte, S, Fita, I, Pares, J, Pares, X, Oppermann, U. | Deposit date: | 2006-10-31 | Release date: | 2006-11-06 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Three-Dimensional Structure and Enzymatic Function of Proapoptotic Human P53-Inducible Quinone Oxidoreductase Pig3. J.Biol.Chem., 284, 2009
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1ID0
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![BU of 1id0 by Molmil](/molmil-images/mine/1id0) | CRYSTAL STRUCTURE OF THE NUCLEOTIDE BOND CONFORMATION OF PHOQ KINASE DOMAIN | Descriptor: | MAGNESIUM ION, PHOQ HISTIDINE KINASE, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | Authors: | Marina, A, Mott, C, Auyzenberg, A, Waldburger, C.D, Hendrickson, W.A. | Deposit date: | 2001-04-02 | Release date: | 2001-10-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural and mutational analysis of the PhoQ histidine kinase catalytic domain. Insight into the reaction mechanism. J.Biol.Chem., 276, 2001
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6VAH
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![BU of 6vah by Molmil](/molmil-images/mine/6vah) | Crystal structure of human TEAD2 transcription factor in complex with Flufenamic acid derivative | Descriptor: | 2-fluoro-6-[(3-hexylphenyl)amino]benzoic acid, Transcriptional enhancer factor TEF-4, UNKNOWN ATOM OR ION | Authors: | Halabelian, L, Zeng, H, Dong, A, Li, Y, Melin, L, Gagnon, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Santhakumar, V, Structural Genomics Consortium (SGC) | Deposit date: | 2019-12-17 | Release date: | 2020-04-15 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Crystal structure of human TEAD2 transcription factor in complex with Flufenamic acid derivative to be published
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5FMS
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![BU of 5fms by Molmil](/molmil-images/mine/5fms) | mmIFT52 N-terminal domain | Descriptor: | INTRAFLAGELLAR TRANSPORT PROTEIN 52 HOMOLOG | Authors: | Mourao, A, Lorentzen, E. | Deposit date: | 2015-11-09 | Release date: | 2016-03-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.488 Å) | Cite: | Intraflagellar Transport Proteins 172, 80, 57, 54, 38, and 20 Form a Stable Tubulin-Binding Ift-B2 Complex. Embo J., 35, 2016
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1R4K
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![BU of 1r4k by Molmil](/molmil-images/mine/1r4k) | Solution Structure of the Drosophila Argonaute 1 PAZ Domain | Descriptor: | Argonaute 1 | Authors: | Yan, K.S, Yan, S, Farooq, A, Han, A, Zeng, L, Zhou, M.-M. | Deposit date: | 2003-10-07 | Release date: | 2003-12-09 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Structure and conserved RNA binding of the PAZ domain Nature, 426, 2003
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5AJX
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![BU of 5ajx by Molmil](/molmil-images/mine/5ajx) | Human PFKFB3 in complex with an indole inhibitor 3 | Descriptor: | (2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ... | Authors: | Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J. | Deposit date: | 2015-02-27 | Release date: | 2015-04-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3. J.Med.Chem., 58, 2015
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5FMU
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![BU of 5fmu by Molmil](/molmil-images/mine/5fmu) | MmIFT54 CH-domain | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, TRAF3-INTERACTING PROTEIN 1 | Authors: | Weber, K, Lorentzen, E. | Deposit date: | 2015-11-09 | Release date: | 2016-03-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.593 Å) | Cite: | Intraflagellar Transport Proteins 172, 80, 57, 54, 38, and 20 Form a Stable Tubulin-Binding Ift-B2 Complex. Embo J., 35, 2016
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1RVK
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![BU of 1rvk by Molmil](/molmil-images/mine/1rvk) | Crystal structure of enolase AGR_L_2751 from Agrobacterium Tumefaciens | Descriptor: | MAGNESIUM ION, isomerase/lactonizing enzyme | Authors: | Fedorov, A.A, Fedorov, E.V, Thirumuruhan, R, Zencheck, W, Millikin, C, Gerlt, J.A, Almo, S.C, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2003-12-14 | Release date: | 2003-12-23 | Last modified: | 2021-02-03 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Evolution of enzymatic activites in the Enolase superfamily: 1.7 A crystal structure of the hypothetical protein MR.GI-17937161 from Agrobacterium tumefaciens To be Published
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4BTL
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![BU of 4btl by Molmil](/molmil-images/mine/4btl) | Aromatic interactions in acetylcholinesterase-inhibitor complexes | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, ... | Authors: | Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Qian, W, Engdahl, C, Berg, L, Ekstrom, F, Linusson, A. | Deposit date: | 2013-06-18 | Release date: | 2013-09-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors. J.Med.Chem., 56, 2013
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5H5D
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![BU of 5h5d by Molmil](/molmil-images/mine/5h5d) | |
6VO5
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![BU of 6vo5 by Molmil](/molmil-images/mine/6vo5) | Crystal structure of Human histone acetytransferas 1 (HAT1) in complex with isobutryl-COA and K12A mutant variant of histone H4 | Descriptor: | ACETATE ION, GLYCEROL, Histone H4, ... | Authors: | Halabelian, L, Zeng, H, Dong, A, Loppnau, P, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2020-01-30 | Release date: | 2020-03-11 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure of Human histone acetytransferas 1 (HAT1) in complex with isobutryl-COA and K12A mutant variant of histone H4 to be published
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1J1L
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![BU of 1j1l by Molmil](/molmil-images/mine/1j1l) | Crystal structure of human Pirin: a Bcl-3 and Nuclear factor I interacting protein and a cupin superfamily member | Descriptor: | FE (II) ION, Pirin | Authors: | Pang, H, Bartlam, M, Zeng, Q, Gao, G.F, Rao, Z. | Deposit date: | 2002-12-10 | Release date: | 2003-12-16 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of human pirin: an iron-binding nuclear protein and transcription cofactor J.Biol.Chem., 279, 2004
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5IH2
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![BU of 5ih2 by Molmil](/molmil-images/mine/5ih2) | Structure, thermodynamics, and the role of conformational dynamics in the interactions between the N-terminal SH3 domain of CrkII and proline-rich motifs in cAbl | Descriptor: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, Adapter molecule crk, DI(HYDROXYETHYL)ETHER, ... | Authors: | Bhatt, V.S, Zeng, D, Krieger, I, Sacchettini, J.C, Cho, J.-H. | Deposit date: | 2016-02-28 | Release date: | 2016-06-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Binding Mechanism of the N-Terminal SH3 Domain of CrkII and Proline-Rich Motifs in cAbl. Biophys.J., 110, 2016
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5J5N
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1UHV
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![BU of 1uhv by Molmil](/molmil-images/mine/1uhv) | Crystal structure of beta-D-xylosidase from Thermoanaerobacterium saccharolyticum, a family 39 glycoside hydrolase | Descriptor: | 1,5-anhydro-2-deoxy-2-fluoro-D-xylitol, Beta-xylosidase | Authors: | Yang, J.K, Yoon, H.J, Ahn, H.J, Il Lee, B, Pedelacq, J.D, Liong, E.C, Berendzen, J, Laivenieks, M, Vieille, C, Zeikus, G.J, Vocadlo, D.J, Withers, S.G, Suh, S.W. | Deposit date: | 2003-07-11 | Release date: | 2003-12-23 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of beta-D-xylosidase from Thermoanaerobacterium saccharolyticum, a family 39 glycoside hydrolase. J.Mol.Biol., 335, 2004
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1SVE
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![BU of 1sve by Molmil](/molmil-images/mine/1sve) | Crystal Structure of Protein Kinase A in Complex with Azepane Derivative 1 | Descriptor: | (4R)-4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZOIC ACID (3R)-3-[(PYRIDINE-4-CARBONYL)AMINO]-AZEPAN-4-YL ESTER, N-OCTANOYL-N-METHYLGLUCAMINE, SODIUM ION, ... | Authors: | Breitenlechner, C.B, Wegge, T, Berillon, L, Graul, K, Marzenell, K, Friebe, W.-G, Thomas, U, Schumacher, R, Huber, R, Engh, R.A, Masjost, B. | Deposit date: | 2004-03-29 | Release date: | 2005-03-29 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Structure-based optimization of novel azepane derivatives as PKB inhibitors J.Med.Chem., 47, 2004
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4BCC
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![BU of 4bcc by Molmil](/molmil-images/mine/4bcc) | PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN WITH A COVALENTLY BOUND P2- substituted N-acyl-prolylpyrrolidine inhibitor | Descriptor: | GLYCEROL, PROLYL ENDOPEPTIDASE, TRIS(HYDROXYETHYL)AMINOMETHANE, ... | Authors: | VanDerVeken, P, Fulop, V, Rea, D, Gerard, M, VanElzen, R, Joossens, J, Cheng, J.D, Baekelandt, V, DeMeester, I, Lambeir, A.M, Augustyns, K. | Deposit date: | 2012-10-01 | Release date: | 2013-03-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | P2-Substituted N-Acylprolylpyrrolidine Inhibitors of Prolyl Oligopeptidase: Biochemical Evaluation, Binding Mode Determination, and Assessment in a Cellular Model of Synucleinopathy. J.Med.Chem., 55, 2012
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1L8Z
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![BU of 1l8z by Molmil](/molmil-images/mine/1l8z) | Solution structure of HMG box 5 in human upstream binding factor | Descriptor: | upstream binding factor 1 | Authors: | Yang, W, Xu, Y, Wu, J, Zeng, W, Shi, Y. | Deposit date: | 2002-03-22 | Release date: | 2002-06-05 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Solution structure and DNA binding property of the fifth HMG box domain in comparison with the first HMG box domain in human upstream binding factor Biochemistry, 42, 2003
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4EKP
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![BU of 4ekp by Molmil](/molmil-images/mine/4ekp) | T4 Lysozyme L99A/M102H with Nitrobenzene Bound | Descriptor: | 2-HYDROXYETHYL DISULFIDE, ACETATE ION, BETA-MERCAPTOETHANOL, ... | Authors: | Merski, M, Shoichet, B.K. | Deposit date: | 2012-04-09 | Release date: | 2012-09-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Engineering a model protein cavity to catalyze the Kemp elimination. Proc.Natl.Acad.Sci.USA, 109, 2012
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