4LR8
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![BU of 4lr8 by Molmil](/molmil-images/mine/4lr8) | Phosphopentomutase S154A variant soaked with ribose 5-phosphate | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-O-phosphono-alpha-D-ribofuranose, ACETATE ION, ... | Authors: | Birmingham, W.A, Starbird, C.A, Panosian, T.D, Nannemann, D.P, Iverson, T.M, Bachmann, B.O. | Deposit date: | 2013-07-19 | Release date: | 2013-07-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Bioretrosynthetic construction of a didanosine biosynthetic pathway. Nat.Chem.Biol., 10, 2014
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4LRB
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![BU of 4lrb by Molmil](/molmil-images/mine/4lrb) | Phosphopentomutase S154G variant soaked with 2,3-dideoxyribose 5-phosphate | Descriptor: | 2,3-dideoxy-5-O-phosphono-alpha-D-ribofuranose, ACETATE ION, GLYCEROL, ... | Authors: | Birmingham, W.A, Starbird, C.A, Panosian, T.D, Nannemann, D.P, Iverson, T.M, Bachmann, B.O. | Deposit date: | 2013-07-19 | Release date: | 2013-07-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Bioretrosynthetic construction of a didanosine biosynthetic pathway. Nat.Chem.Biol., 10, 2014
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2MR9
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![BU of 2mr9 by Molmil](/molmil-images/mine/2mr9) | |
6GRB
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![BU of 6grb by Molmil](/molmil-images/mine/6grb) | eukaryotic junction-resolving enzyme GEN-1 binding with Potassium | Descriptor: | DNA (5'-D(*TP*AP*CP*CP*CP*AP*CP*CP*AP*CP*CP*GP*CP*TP*CP*A)-3'), DNA (5'-D(*TP*GP*AP*GP*CP*GP*GP*TP*GP*GP*TP*TP*GP*GP*T)-3'), MAGNESIUM ION, ... | Authors: | Lilley, D.M.J, Liu, Y, Freeman, D.J. | Deposit date: | 2018-06-11 | Release date: | 2018-09-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A monovalent ion in the DNA binding interface of the eukaryotic junction-resolving enzyme GEN1. Nucleic Acids Res., 46, 2018
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7BNL
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![BU of 7bnl by Molmil](/molmil-images/mine/7bnl) | Notum ARUK3003710 | Descriptor: | (4~{E})-2-(3,4-dimethylphenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zhao, Y, Jones, E.Y, Fish, P.V, Svensson, F, Steadman, D. | Deposit date: | 2021-01-22 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Notum Inhibitor ARUK3003710 To Be Published
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1Z1R
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![BU of 1z1r by Molmil](/molmil-images/mine/1z1r) | HIV-1 protease complexed with Macrocyclic peptidomimetic inhibitor 2 | Descriptor: | 2-[(8S,11S)-11-{(1R)-1-HYDROXY-2-[ISOPENTYL(PHENYLSULFONYL)AMINO]ETHYL}-6,9-DIOXO-2-OXA-7,10-DIAZABICYCLO[11.2.2]HEPTADECA-1(15),13,16-TRIEN-8-YL]ACETAMIDE, Pol polyprotein, SULFATE ION | Authors: | Martin, J.L, Begun, J, Schindeler, A, Wickramasinghe, W.A, Alewood, D, Alewood, P.F, Bergman, D.A, Brinkworth, R.I, Abbenante, G, March, D.R, Reid, R.C, Fairlie, D.P. | Deposit date: | 2005-03-06 | Release date: | 2005-03-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Molecular recognition of macrocyclic peptidomimetic inhibitors by HIV-1 protease Biochemistry, 38, 1999
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6OB3
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![BU of 6ob3 by Molmil](/molmil-images/mine/6ob3) | Crystal structure of G13D-KRAS (GMPPNP-bound) in complex with GAP-related domain (GRD) of neurofibromin (NF1) | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, GTPase KRas, ... | Authors: | Tran, T.H, Dharmaiah, S, Simanshu, D.K. | Deposit date: | 2019-03-19 | Release date: | 2019-10-16 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | KRAS G13D sensitivity to neurofibromin-mediated GTP hydrolysis. Proc.Natl.Acad.Sci.USA, 116, 2019
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2YGX
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![BU of 2ygx by Molmil](/molmil-images/mine/2ygx) | Structure of the mixed-function P450 MycG in P21 space group | Descriptor: | GLYCEROL, P-450-LIKE PROTEIN, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Li, S, Kells, P.M, Rutaganira, F.U, Sherman, D.H, Podust, L.M. | Deposit date: | 2011-04-22 | Release date: | 2012-02-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Substrate Recognition by the Multifunctional Cytochrome P450 Mycg in Mycinamicin Hydroxylation and Epoxidation Reactions. J.Biol.Chem., 287, 2012
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2WNR
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![BU of 2wnr by Molmil](/molmil-images/mine/2wnr) | The structure of Methanothermobacter thermautotrophicus exosome core assembly | Descriptor: | PHOSPHATE ION, PROBABLE EXOSOME COMPLEX EXONUCLEASE 1, PROBABLE EXOSOME COMPLEX EXONUCLEASE 2 | Authors: | Ng, C.L, Waterman, D.G, Antson, A.A, Ortiz-Lombardia, M. | Deposit date: | 2009-07-19 | Release date: | 2010-04-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure of the Methanothermobacter Thermautotrophicus Exosome Rnase Ph Ring Acta Crystallogr.,Sect.D, 66, 2010
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2YIW
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![BU of 2yiw by Molmil](/molmil-images/mine/2yiw) | triazolopyridine inhibitors of p38 kinase | Descriptor: | 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, MITOGEN-ACTIVATED PROTEIN KINASE 14 | Authors: | Millan, D.S, Anderson, M, Bunnage, M.E, Burrows, J.L, Butcher, K.J, Dodd, P.G, Evans, T.J, Fairman, D.A, Hughes, S.J, Irving, S.L, Kilty, I.C, Lemaitre, A, Lewthwaite, R.A, Mahnke, A, Mathais, J.P, Philip, J, Phillips, C, Smith, R.T, Stefamiak, M.H, Yeadon, M. | Deposit date: | 2011-05-17 | Release date: | 2011-11-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design and Synthesis of Inhaled P38 Inhibitors for the Treatment of Chronic Obstructive Pulmonary Disease. J.Med.Chem., 54, 2011
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6HEK
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![BU of 6hek by Molmil](/molmil-images/mine/6hek) | Structure of human USP28 bound to Ubiquitin-PA | Descriptor: | CHLORIDE ION, Polyubiquitin-B, TETRAETHYLENE GLYCOL, ... | Authors: | Gersch, M, Komander, D. | Deposit date: | 2018-08-20 | Release date: | 2019-03-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.03 Å) | Cite: | Distinct USP25 and USP28 Oligomerization States Regulate Deubiquitinating Activity. Mol.Cell, 74, 2019
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282D
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![BU of 282d by Molmil](/molmil-images/mine/282d) | A CONTINOUS TRANSITION FROM A-DNA TO B-DNA IN THE 1:1 COMPLEX BETWEEN NOGALAMYCIN AND THE HEXAMER DCCCGGG | Descriptor: | DNA (5'-D(*CP*CP*CP*GP*GP*G)-3'), NOGALAMYCIN | Authors: | Cruse, W, Saludjian, P, Leroux, Y, Leger, Y, El Manouni, D, Prange, T. | Deposit date: | 1996-08-26 | Release date: | 1996-10-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A continuous transition from A-DNA to B-DNA in the 1:1 complex between nogalamycin and the hexamer dCCCGGG. J.Biol.Chem., 271, 1996
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6OB2
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![BU of 6ob2 by Molmil](/molmil-images/mine/6ob2) | Crystal structure of wild-type KRAS (GMPPNP-bound) in complex with GAP-related domain (GRD) of neurofibromin (NF1) | Descriptor: | CHLORIDE ION, GLYCEROL, GTPase KRas, ... | Authors: | Tran, T.H, Dharmaiah, S, Simanshu, D.K. | Deposit date: | 2019-03-19 | Release date: | 2019-10-16 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.845 Å) | Cite: | KRAS G13D sensitivity to neurofibromin-mediated GTP hydrolysis. Proc.Natl.Acad.Sci.USA, 116, 2019
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6XA2
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![BU of 6xa2 by Molmil](/molmil-images/mine/6xa2) | Structure of the tirandamycin C-bound P450 monooxygenase TamI | Descriptor: | (3E)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}-2H-pyrrole-2,4(3H)-dione, PROTOPORPHYRIN IX CONTAINING FE, TamI | Authors: | Newmister, S.A, Srivastava, K.R, Espinoza, R.V, Haatveit, K.C, Khatri, Y, Martini, R.M, Garcia-Borras, M, Podust, L.M, Houk, K.N, Sherman, D.H. | Deposit date: | 2020-06-03 | Release date: | 2021-06-09 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Molecular Basis of Iterative C─H Oxidation by TamI, a Multifunctional P450 monooxygenase from the Tirandamycin Biosynthetic Pathway. Acs Catalysis, 10, 2020
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6XAI
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![BU of 6xai by Molmil](/molmil-images/mine/6xai) | Crystal structure of NzeB in complex with cyclo-(L-Trp-L-Pro) | Descriptor: | (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, 1,2-ETHANEDIOL, NzeB, ... | Authors: | Shende, V.V, Khatri, Y, Newmister, S.A, Sanders, J.N, Lindovska, P, Yu, F, Doyon, T.J, Kim, J, Movassaghi, M, Houk, K.N, Sherman, D.H. | Deposit date: | 2020-06-04 | Release date: | 2021-06-09 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.489 Å) | Cite: | Structure and Function of NzeB, a Versatile C-C and C-N Bond-Forming Diketopiperazine Dimerase. J.Am.Chem.Soc., 142, 2020
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6XAJ
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![BU of 6xaj by Molmil](/molmil-images/mine/6xaj) | Crystal structure of NzeB | Descriptor: | 1,2-ETHANEDIOL, NzeB, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Shende, V.V, Khatri, Y, Newmister, S.A, Sanders, J.N, Lindovska, P, Yu, F, Doyon, T.J, Kim, J, Movassaghi, M, Houk, K.N, Sherman, D.H. | Deposit date: | 2020-06-04 | Release date: | 2021-06-09 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.498 Å) | Cite: | Structure and Function of NzeB, a Versatile C-C and C-N Bond-Forming Diketopiperazine Dimerase. J.Am.Chem.Soc., 142, 2020
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1MS6
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![BU of 1ms6 by Molmil](/molmil-images/mine/1ms6) | Dipeptide Nitrile Inhibitor Bound to Cathepsin S. | Descriptor: | Cathepsin S, MORPHOLINE-4-CARBOXYLIC ACID [1S-(2-BENZYLOXY-1R-CYANO-ETHYLCARBAMOYL)-3-METHYL-BUTYL]AMIDE | Authors: | Ward, Y.D, Thomson, D.S, Frye, L.L, Cywin, C.L, Morwick, T, Emmanuel, M.J, Zindell, R, McNeil, D, Bekkali, Y, Giradot, M, Hrapchak, M, DeTuri, M, Crane, K, White, D, Pav, S, Wang, Y, Hao, M.H, Grygon, C.A, Labadia, M.E, Freeman, D.M, Davidson, W, Hopkins, J.L, Brown, M.L, Spero, D.M. | Deposit date: | 2002-09-19 | Release date: | 2003-04-22 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design and synthesis of dipeptide nitriles as reversible and potent Cathepsin S inhibitors J.Med.Chem., 45, 2002
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2YNE
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![BU of 2yne by Molmil](/molmil-images/mine/2yne) | Plasmodium vivax N-myristoyltransferase in complex with a benzothiophene inhibitor | Descriptor: | 2-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,4-oxadiazole, 2-oxopentadecyl-CoA, CHLORIDE ION, ... | Authors: | Wright, M.H, Clough, B, Rackham, M.D, Brannigan, J.A, Grainger, M, Bottrill, A.R, Heal, W.P, Broncel, M, Serwa, R.A, Mann, D, Leatherbarrow, R.J, Wilkinson, A.J, Holder, A.A, Tate, E.W. | Deposit date: | 2012-10-13 | Release date: | 2014-01-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Validation of N-Myristoyltransferase as an Antimalarial Drug Target Using an Integrated Chemical Biology Approach. Nat.Chem., 6, 2014
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2YCA
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![BU of 2yca by Molmil](/molmil-images/mine/2yca) | Mixed-function P450 MycG in complex with mycinamicin III in P21212 space group | Descriptor: | GLYCEROL, MYCINAMICIN III, P-450-LIKE PROTEIN, ... | Authors: | Li, S, Kells, P.M, Sherman, D.H, Podust, L.M. | Deposit date: | 2011-03-12 | Release date: | 2012-03-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Substrate Recognition by the Multifunctional Cytochrome P450 Mycg in Mycinamicin Hydroxylation and Epoxidation Reactions. J.Biol.Chem., 287, 2012
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6Y7F
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![BU of 6y7f by Molmil](/molmil-images/mine/6y7f) | Crystal structure of human ELOVL fatty acid elongase 7 (ELOVL7) | Descriptor: | CHLORIDE ION, Elongation of very long chain fatty acids protein 7, Octyl Glucose Neopentyl Glycol, ... | Authors: | Nie, L, Pike, A.C.W, Bushell, S.R, Chu, A, Cole, V, Speedman, D, Rodstrom, K.E.J, Kupinska, K, Shrestha, L, Mukhopadhyay, S.M.M, Burgess-Brown, N.A, Love, J, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Carpenter, E.P, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-28 | Release date: | 2020-05-13 | Method: | X-RAY DIFFRACTION (2.052 Å) | Cite: | Crystal structure of human ELOVL fatty acid elongase 7 (ELOVL7) TO BE PUBLISHED
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1KZ8
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![BU of 1kz8 by Molmil](/molmil-images/mine/1kz8) | CRYSTAL STRUCTURE OF PORCINE FRUCTOSE-1,6-BISPHOSPHATASE COMPLEXED WITH A NOVEL ALLOSTERIC-SITE INHIBITOR | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, ADENOSINE MONOPHOSPHATE, FRUCTOSE-1,6-BISPHOSPHATASE, ... | Authors: | Wright, S.W, Carlo, A.A, Carty, M.D, Danley, D.E, Hageman, D.L, Karam, G.A, Levy, C.B, Mansour, M.N, Mathiowetz, A.M, McClure, L.D, Nestor, N.B, McPherson, R.K, Pandit, J, Pustilnik, L.R, Schulte, G.K, Soeller, W.C, Treadway, J.L, Wang, I.-K, Bauer, P.H. | Deposit date: | 2002-02-06 | Release date: | 2002-10-16 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | ANILINOQUINAZOLINE INHIBITORS OF FRUCTOSE 1,6-BISPHOSPHATASE BIND AT A NOVEL ALLOSTERIC SITE: SYNTHESIS, IN VITRO CHARACTERIZATION, AND X-RAY CRYSTALLOGRAPHY J.MED.CHEM., 45, 2002
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2IYL
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![BU of 2iyl by Molmil](/molmil-images/mine/2iyl) | Structure of an FtsY:GDP complex | Descriptor: | CELL DIVISION PROTEIN FTSY, GUANOSINE-5'-DIPHOSPHATE, SULFATE ION | Authors: | Focia, P.J, Freymann, D.M. | Deposit date: | 2006-07-18 | Release date: | 2007-01-02 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | X-ray structure of the T. aquaticus FtsY:GDP complex suggests functional roles for the C-terminal helix of the SRP GTPases. Proteins, 66, 2007
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2XO8
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![BU of 2xo8 by Molmil](/molmil-images/mine/2xo8) | Crystal Structure of Myosin-2 in Complex with Tribromodichloropseudilin | Descriptor: | 2,4-DICHLORO-6-(3,4,5-TRIBROMO-1H-PYRROL-2-YL)PHENOL, ADP METAVANADATE, MAGNESIUM ION, ... | Authors: | Preller, M, Chinthalapudi, K, Martin, R, Knoelker, H.J, Manstein, D.J. | Deposit date: | 2010-08-10 | Release date: | 2011-05-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Inhibition of Myosin ATPase Activity by Halogenated Pseudilins: A Structure-Activity Study. J.Med.Chem., 54, 2011
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2XEW
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![BU of 2xew by Molmil](/molmil-images/mine/2xew) | Crystal structure of K11-linked diubiquitin | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, CITRATE ANION, ... | Authors: | Bremm, A, Freund, S.M.V, Komander, D. | Deposit date: | 2010-05-18 | Release date: | 2010-07-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Lys11-Linked Ubiquitin Chains Adopt Compact Conformations and are Preferentially Hydrolyzed by the Deubiquitinase Cezanne Nat.Struct.Mol.Biol., 17, 2010
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6YL6
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![BU of 6yl6 by Molmil](/molmil-images/mine/6yl6) | Cdk2(F80C) | Descriptor: | Cyclin-dependent kinase 2 | Authors: | Craven, G, Morgan, R.M.L, Mann, D.J. | Deposit date: | 2020-04-06 | Release date: | 2020-07-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Multiparameter Kinetic Analysis for Covalent Fragment Optimization by Using Quantitative Irreversible Tethering (qIT). Chembiochem, 21, 2020
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