6DGG
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4Z82
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![BU of 4z82 by Molmil](/molmil-images/mine/4z82) | Cysteine bound rat cysteine dioxygenase C164S variant at pH 8.1 | Descriptor: | CYSTEINE, Cysteine dioxygenase type 1, FE (II) ION | Authors: | Fellner, M, Tchesnokov, E.P, Siakkou, E, Rutledge, M.T, Kanitz, M, Jameson, G.N.L, Wilbanks, S.M. | Deposit date: | 2015-04-08 | Release date: | 2016-06-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Influence of cysteine 164 on active site structure in rat cysteine dioxygenase. J.Biol.Inorg.Chem., 21, 2016
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6W9X
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6W6S
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![BU of 6w6s by Molmil](/molmil-images/mine/6w6s) | WT HTLV-1 Protease in Complex with Phosphonated UMass6 (PU6) | Descriptor: | HTLV-1 Protease, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | Authors: | Lockbaum, G.J, Henes, M, Kosovrasti, K, Nalivaika, E.A, Ali, A, KurtYilmaz, N, Schiffer, C.A. | Deposit date: | 2020-03-17 | Release date: | 2021-03-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | To Be Determined To Be Published
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5OKT
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![BU of 5okt by Molmil](/molmil-images/mine/5okt) | Crystal structure of human Casein Kinase I delta in complex with IWP-2 | Descriptor: | ACETATE ION, Casein kinase I isoform delta, GLYCEROL, ... | Authors: | Pichlo, C, Brunstein, E, Baumann, U. | Deposit date: | 2017-07-25 | Release date: | 2018-04-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Discovery of Inhibitor of Wnt Production 2 (IWP-2) and Related Compounds As Selective ATP-Competitive Inhibitors of Casein Kinase 1 (CK1) delta / epsilon. J. Med. Chem., 61, 2018
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3E7I
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![BU of 3e7i by Molmil](/molmil-images/mine/3e7i) | Structure of murine inos oxygenase domain with inhibitor AR-C94864 | Descriptor: | (2R)-5-FLUORO-2-(2-THIENYL)-1,2-DIHYDROQUINAZOLIN-4-AMINE, 5,6,7,8-TETRAHYDROBIOPTERIN, Nitric oxide synthase, ... | Authors: | Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stuehr, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D. | Deposit date: | 2008-08-18 | Release date: | 2008-10-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase. Nat.Chem.Biol., 4, 2008
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2Y81
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![BU of 2y81 by Molmil](/molmil-images/mine/2y81) | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs | Descriptor: | 6-CHLORO-N-((3S)-2-OXO-1-{4-[(2R)-2--PYRROLIDINYL] PHENYL}-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | Authors: | Young, R.J, Adams, C, Blows, M, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Foster, G, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Jackson, S, Kleanthous, S, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Watson, N.S. | Deposit date: | 2011-02-02 | Release date: | 2011-03-16 | Last modified: | 2019-10-16 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine P4 Motifs. Bioorg.Med.Chem.Lett., 21, 2011
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3E7T
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![BU of 3e7t by Molmil](/molmil-images/mine/3e7t) | Structure of murine iNOS oxygenase domain with inhibitor AR-C102222 | Descriptor: | 1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE, 7,8-DIHYDROBIOPTERIN, Nitric oxide synthase, ... | Authors: | Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stuehr, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D. | Deposit date: | 2008-08-18 | Release date: | 2008-10-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase. Nat.Chem.Biol., 4, 2008
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8CEA
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![BU of 8cea by Molmil](/molmil-images/mine/8cea) | Cytochrome c maturation complex CcmABCD, E154Q | Descriptor: | Cytochrome c biogenesis ATP-binding export protein CcmA, Heme exporter protein B, Heme exporter protein C, ... | Authors: | Ilcu, L, Zhang, L, Einsle, O. | Deposit date: | 2023-02-01 | Release date: | 2023-09-06 | Method: | ELECTRON MICROSCOPY (3.94 Å) | Cite: | Architecture of the Heme-translocating CcmABCD/E complex required for Cytochrome c maturation. Nat Commun, 14, 2023
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2V62
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![BU of 2v62 by Molmil](/molmil-images/mine/2v62) | Structure of vaccinia-related kinase 2 | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, SERINE/THREONINE-PROTEIN KINASE VRK2, ... | Authors: | Bunkoczi, G, Eswaran, J, Cooper, C, Fedorov, O, Keates, T, Rellos, P, Salah, E, Savitsky, P, Ugochukwu, E, von Delft, F, Arrowsmith, C.H, Edwards, A, Sundstrom, M, Weigelt, J, Knapp, S. | Deposit date: | 2007-07-13 | Release date: | 2007-08-21 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of the Pseudokinase Vrk3 Reveals a Degraded Catalytic Site, a Highly Conserved Kinase Fold, and a Putative Regulatory Binding Site. Structure, 17, 2009
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5NX3
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![BU of 5nx3 by Molmil](/molmil-images/mine/5nx3) | Combinatorial Engineering of Proteolytically Resistant APPI Variants that Selectively Inhibit Human Kallikrein 6 for Cancer Therapy | Descriptor: | Amyloid-beta A4 protein, Kallikrein-6 | Authors: | Shahar, A, Sananes, A, Radisky, E.S, Papo, N. | Deposit date: | 2017-05-09 | Release date: | 2018-05-30 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.296 Å) | Cite: | A potent, proteolysis-resistant inhibitor of kallikrein-related peptidase 6 (KLK6) for cancer therapy, developed by combinatorial engineering. J.Biol.Chem., 293, 2018
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8CE1
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![BU of 8ce1 by Molmil](/molmil-images/mine/8ce1) | Cytochrome c maturation complex CcmABCD | Descriptor: | Cytochrome c biogenesis ATP-binding export protein CcmA, Heme exporter protein B, Heme exporter protein C, ... | Authors: | Ilcu, L, Zhang, L, Einsle, O. | Deposit date: | 2023-02-01 | Release date: | 2023-09-06 | Method: | ELECTRON MICROSCOPY (3.47 Å) | Cite: | Architecture of the Heme-translocating CcmABCD/E complex required for Cytochrome c maturation. Nat Commun, 14, 2023
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6WA2
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![BU of 6wa2 by Molmil](/molmil-images/mine/6wa2) | Crystal structure of EGFR(T790M/V948R) in complex with LN3753 | Descriptor: | CHLORIDE ION, Epidermal growth factor receptor, N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-fluoro-5-hydroxybenzamide | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2020-03-24 | Release date: | 2021-03-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Design of a "Two-in-One" Mutant-Selective Epidermal Growth Factor Receptor Inhibitor That Spans the Orthosteric and Allosteric Sites. J.Med.Chem., 65, 2022
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6WAK
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![BU of 6wak by Molmil](/molmil-images/mine/6wak) | A crystal structure of EGFR(T790M/V948R) in complex with LN3754 | Descriptor: | Epidermal growth factor receptor, MAGNESIUM ION, N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzamide, ... | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2020-03-25 | Release date: | 2021-03-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Design of a "Two-in-One" Mutant-Selective Epidermal Growth Factor Receptor Inhibitor That Spans the Orthosteric and Allosteric Sites. J.Med.Chem., 65, 2022
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4PCP
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![BU of 4pcp by Molmil](/molmil-images/mine/4pcp) | Crystal structure of Phosphotriesterase variant R0 | Descriptor: | CACODYLATE ION, Phosphotriesterase variant PTE-R0, ZINC ION | Authors: | Campbell, E, Kaltenbach, M, Tokuriki, N, Jackson, C.J. | Deposit date: | 2014-04-16 | Release date: | 2015-05-06 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | The role of protein dynamics in the evolution of new enzyme function. Nat. Chem. Biol., 12, 2016
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2VBP
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![BU of 2vbp by Molmil](/molmil-images/mine/2vbp) | Isopenicillin N synthase with substrate analogue L,L,L-ACAB (unexposed) | Descriptor: | FE (II) ION, ISOPENICILLIN N SYNTHETASE, N^6^-[(1R)-2-{[(1S)-1-carboxypropyl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine, ... | Authors: | Ge, W, Clifton, I.J, Adlington, R.M, Baldwin, J.E, Rutledge, P.J. | Deposit date: | 2007-09-14 | Release date: | 2008-11-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystallographic Studies on the Binding of Selectively Deuterated Lld- and Lll-Substrate Epimers by Isopenicillin N Synthase. Biochem.Biophys.Res.Commun., 398, 2010
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3EAO
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![BU of 3eao by Molmil](/molmil-images/mine/3eao) | Crystal structure of recombinant rat selenoprotein thioredoxin reductase 1 with oxidized C-terminal tail | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Thioredoxin reductase 1, ... | Authors: | Sandalova, T, Cheng, Q, Lindqvist, Y, Arner, E. | Deposit date: | 2008-08-26 | Release date: | 2008-12-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Crystal structure and catalysis of the selenoprotein thioredoxin reductase 1. J.Biol.Chem., 284, 2009
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5O1R
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4GUM
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![BU of 4gum by Molmil](/molmil-images/mine/4gum) | Cystal structure of locked-trimer of human MIF | Descriptor: | CHLORIDE ION, Macrophage migration inhibitory factor | Authors: | Fan, C, Lolis, E. | Deposit date: | 2012-08-29 | Release date: | 2013-07-03 | Last modified: | 2020-11-18 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | MIF intersubunit disulfide mutant antagonist supports activation of CD74 by endogenous MIF trimer at physiologic concentrations. Proc.Natl.Acad.Sci.USA, 110, 2013
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6W30
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![BU of 6w30 by Molmil](/molmil-images/mine/6w30) | Protein Tyrosine Phosphatase 1B Bound to Amorphadiene | Descriptor: | Amorphadiene, GLYCEROL, MAGNESIUM ION, ... | Authors: | Sarkar, A, Kim, E.Y, Hongdusit, A, Sankaran, B, Fox, J. | Deposit date: | 2020-03-08 | Release date: | 2021-05-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Microbially Guided Discovery and Biosynthesis of Biologically Active Natural Products. Acs Synth Biol, 10, 2021
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5TX6
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8CE5
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![BU of 8ce5 by Molmil](/molmil-images/mine/8ce5) | Cytochrome c maturation complex CcmABCD, E154Q, ATP-bound | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cytochrome c biogenesis ATP-binding export protein CcmA, Heme exporter protein B, ... | Authors: | Ilcu, L, Zhang, L, Einsle, O. | Deposit date: | 2023-02-01 | Release date: | 2023-09-06 | Method: | ELECTRON MICROSCOPY (3.62 Å) | Cite: | Architecture of the Heme-translocating CcmABCD/E complex required for Cytochrome c maturation. Nat Commun, 14, 2023
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3EDF
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![BU of 3edf by Molmil](/molmil-images/mine/3edf) | Structural base for cyclodextrin hydrolysis | Descriptor: | CALCIUM ION, Cyclohexakis-(1-4)-(alpha-D-glucopyranose), Cyclomaltodextrinase, ... | Authors: | Buedenbender, S, Schulz, G.E. | Deposit date: | 2008-09-03 | Release date: | 2009-03-03 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural base for enzymatic cyclodextrin hydrolysis J.Mol.Biol., 385, 2009
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5UGH
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![BU of 5ugh by Molmil](/molmil-images/mine/5ugh) | Crystal structure of Mat2a bound to the allosteric inhibitor PF-02929366 | Descriptor: | 2-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine, S-adenosylmethionine synthase isoform type-2 | Authors: | Kaiser, S.E, Feng, J, Stewart, A.E. | Deposit date: | 2017-01-08 | Release date: | 2017-05-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.062 Å) | Cite: | Targeting S-adenosylmethionine biosynthesis with a novel allosteric inhibitor of Mat2A. Nat. Chem. Biol., 13, 2017
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6VXW
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![BU of 6vxw by Molmil](/molmil-images/mine/6vxw) | |