1INL
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![BU of 1inl by Molmil](/molmil-images/mine/1inl) | Crystal Structure of Spermidine Synthase from Thermotoga Maritima | Descriptor: | Spermidine synthase | Authors: | Korolev, S, Skarina, T, Ikeguchi, Y, Pegg, A.E, Joachimiak, A, Edwards, A, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2001-05-14 | Release date: | 2001-11-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | The crystal structure of spermidine synthase with a multisubstrate adduct inhibitor. Nat.Struct.Biol., 9, 2002
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6ZFH
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![BU of 6zfh by Molmil](/molmil-images/mine/6zfh) | Structure of human galactokinase in complex with galactose and 2'-(benzo[d]oxazol-2-ylamino)-7',8'-dihydro-1'H-spiro[cyclopentane-1,4'-quinazolin]-5'(6'H)-one | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one, Galactokinase, beta-D-galactopyranose | Authors: | Bezerra, G.A, Mackinnon, S, Zhang, M, Foster, W, Bailey, H, Arrowsmith, C, Edwards, A, Bountra, C, Lai, K, Yue, W.W, Structural Genomics Consortium (SGC) | Deposit date: | 2020-06-17 | Release date: | 2021-06-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.439 Å) | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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5WDH
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![BU of 5wdh by Molmil](/molmil-images/mine/5wdh) | Motor domain of human kinesin family member C1 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIFC1, MAGNESIUM ION, ... | Authors: | Zhu, H, Tempel, W, He, H, Shen, Y, Wang, J, Brothers, G, Landry, R, Arrowsmith, C.H, Edwards, A.M, Park, H, Structural Genomics Consortium (SGC) | Deposit date: | 2017-07-05 | Release date: | 2017-08-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.248 Å) | Cite: | Structural basis of small molecule ATPase inhibition of a human mitotic kinesin motor protein. Sci Rep, 7, 2017
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6ZSL
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![BU of 6zsl by Molmil](/molmil-images/mine/6zsl) | Crystal structure of the SARS-CoV-2 helicase at 1.94 Angstrom resolution | Descriptor: | PHOSPHATE ION, SARS-CoV-2 helicase NSP13, ZINC ION | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Arrowsmith, C.H, von Delft, F, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2020-07-15 | Release date: | 2020-07-29 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5LXC
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![BU of 5lxc by Molmil](/molmil-images/mine/5lxc) | Crystal structure of DYRK2 in complex with EHT 5372 (Compound 1) | Descriptor: | 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 2, methyl 9-[(2,4-dichlorophenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate | Authors: | Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Besson, T, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2016-09-20 | Release date: | 2016-10-26 | Last modified: | 2017-01-11 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | An Unusual Binding Model of the Methyl 9-Anilinothiazolo[5,4-f] quinazoline-2-carbimidates (EHT 1610 and EHT 5372) Confers High Selectivity for Dual-Specificity Tyrosine Phosphorylation-Regulated Kinases. J. Med. Chem., 59, 2016
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5WBN
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![BU of 5wbn by Molmil](/molmil-images/mine/5wbn) | Crystal structure of fragment 3-(3-Benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | Descriptor: | 3-(3-benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Harding, R.J, Walker, J.R, Ferreira de Freitas, R, Ravichandran, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H. | Deposit date: | 2017-06-29 | Release date: | 2017-08-02 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Crystal structure of fragment 3-(3-Benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain To be published
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5LVR
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![BU of 5lvr by Molmil](/molmil-images/mine/5lvr) | Crystal structure of human PCAF bromodomain in complex with compound-E (CPD-E) | Descriptor: | 1,2-ETHANEDIOL, 5-methyl-2-phenyl-1,2,3-triazole-4-carboxamide, DIMETHYL SULFOXIDE, ... | Authors: | Chaikuad, A, Filippakopoulos, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Hopkins, A.L, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2016-09-14 | Release date: | 2016-10-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening. ACS Med Chem Lett, 7, 2016
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1J85
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![BU of 1j85 by Molmil](/molmil-images/mine/1j85) | Structure of YibK from Haemophilus influenzae (HI0766), a truncated sequence homolog of tRNA (guanosine-2'-O-) methyltransferase (SpoU) | Descriptor: | YibK | Authors: | Lim, K, Zhang, H, Toedt, J, Tempcyzk, A, Krajewski, W, Howard, A, Eisenstein, E, Herzberg, O, Structure 2 Function Project (S2F) | Deposit date: | 2001-05-20 | Release date: | 2003-02-25 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of the YibK methyltransferase from Haemophilus influenzae
(HI0766): A cofactor bound at a site formed by a knot Proteins, 51, 2003
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4HBW
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![BU of 4hbw by Molmil](/molmil-images/mine/4hbw) | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazoline ligand | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide, ... | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2012-09-28 | Release date: | 2012-10-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit. J.Med.Chem., 55, 2012
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4HBY
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![BU of 4hby by Molmil](/molmil-images/mine/4hby) | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide, Bromodomain-containing protein 4 | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2012-09-28 | Release date: | 2012-10-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit. J.Med.Chem., 55, 2012
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4HBV
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![BU of 4hbv by Molmil](/molmil-images/mine/4hbv) | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | Descriptor: | 1,2-ETHANEDIOL, 6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one, Bromodomain-containing protein 4 | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2012-09-28 | Release date: | 2012-10-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit. J.Med.Chem., 55, 2012
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6ZWR
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![BU of 6zwr by Molmil](/molmil-images/mine/6zwr) | p38a bound with SR92 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Schroeder, M, Roehm, S, Knapp, S, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Structural Genomics Consortium (SGC) | Deposit date: | 2020-07-28 | Release date: | 2020-08-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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1XCC
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![BU of 1xcc by Molmil](/molmil-images/mine/1xcc) | 1-Cys peroxidoxin from Plasmodium Yoelli | Descriptor: | 1-Cys peroxiredoxin | Authors: | Vedadi, M, Sharma, S, Houston, S, Lew, J, Wasney, G, Amani, M, Xu, X, Bray, J, Sundstrom, M, Arrowsmith, C, Edwards, A, Hui, R, Bochkarev, A, Structural Genomics Consortium (SGC) | Deposit date: | 2004-09-01 | Release date: | 2004-11-09 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Genome-scale protein expression and structural biology of Plasmodium falciparum and related Apicomplexan organisms. Mol.Biochem.Parasitol., 151, 2007
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3V6E
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![BU of 3v6e by Molmil](/molmil-images/mine/3v6e) | Crystal Structure of USP2 and a mutant form of Ubiquitin | Descriptor: | CHLORIDE ION, GLYCEROL, Ubiquitin, ... | Authors: | Neculai, M, Ernst, A, Sidhu, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | Deposit date: | 2011-12-19 | Release date: | 2012-12-19 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A strategy for modulation of enzymes in the ubiquitin system. Science, 339, 2013
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5W8R
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![BU of 5w8r by Molmil](/molmil-images/mine/5w8r) | Toxoplasma Gondii CDPK1 in complex with inhibitor 3CIB-PPI | Descriptor: | 1-tert-butyl-3-[(3-chlorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine, CALCIUM ION, Calmodulin-domain protein kinase 1 | Authors: | El Bakkouri, M, Lovato, D, Loppnau, P, Lin, Y.H, Rutaganaria, F, Lopez, M.S, Shokat, L, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Sibley, D, Hui, R, Walker, J.R, Structural Genomics Consortium (SGC) | Deposit date: | 2017-06-22 | Release date: | 2017-07-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Toxoplasma Gondii CDPK1 in complex with inhibitor 3CIB-PPI To be published
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5WAX
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![BU of 5wax by Molmil](/molmil-images/mine/5wax) | Crystal Structure of Sugarcane SAPK10 (serine/threonine-protein kinase 10) | Descriptor: | GLYCEROL, SAPK10 (serine/threonine-protein kinase 10) | Authors: | Righetto, G.L, Counago, R.M, Halabelian, L, Santiago, A.S, Massirer, K.B, Arruda, P, Gileadi, O, Menossi, M, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | Deposit date: | 2017-06-27 | Release date: | 2018-08-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of Sugarcane SAPK10 (serine/threonine-protein kinase 10) To Be Published
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3VCR
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![BU of 3vcr by Molmil](/molmil-images/mine/3vcr) | Crystal structure of a putative Kdpg (2-keto-3-deoxy-6-phosphogluconate) aldolase from Oleispira antarctica | Descriptor: | PYRUVIC ACID, putative Kdpg (2-keto-3-deoxy-6-phosphogluconate) aldolase | Authors: | Stogios, P.J, Kagan, O, Di Leo, R, Yim, V, Joachimiak, A, Edwards, A.M, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2012-01-04 | Release date: | 2012-01-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Genome sequence and functional genomic analysis of the oil-degrading bacterium Oleispira antarctica. Nat Commun, 4, 2013
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6ZH0
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![BU of 6zh0 by Molmil](/molmil-images/mine/6zh0) | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, N-(3-chlorophenyl)-2,2,2-trifluoroacetamide, ... | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | Deposit date: | 2020-06-20 | Release date: | 2022-06-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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1X92
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![BU of 1x92 by Molmil](/molmil-images/mine/1x92) | CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA PHOSPHOHEPTOSE ISOMERASE IN COMPLEX WITH REACTION PRODUCT D-GLYCERO-D-MANNOPYRANOSE-7-PHOSPHATE | Descriptor: | 7-O-phosphono-D-glycero-alpha-D-manno-heptopyranose, PHOSPHOHEPTOSE ISOMERASE | Authors: | Walker, J.R, Evdokimova, E, Kudritska, M, Joachimiak, A, Edwards, A, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2004-08-19 | Release date: | 2004-10-26 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure and function of sedoheptulose-7-phosphate isomerase, a critical enzyme for lipopolysaccharide biosynthesis and a target for antibiotic adjuvants. J.Biol.Chem., 283, 2008
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5WBV
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![BU of 5wbv by Molmil](/molmil-images/mine/5wbv) | Crystal Structure of the SET Domain of Human SUV420H1 In Complex With Inhibitor | Descriptor: | 2-chloro-5-(4-methyl-6-oxo-3-phenylpyrano[2,3-c]pyrazol-1(6H)-yl)benzoic acid, Histone-lysine N-methyltransferase KMT5B, S-ADENOSYLMETHIONINE, ... | Authors: | Halabelian, L, Tempel, W, Brown, P.J, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2017-06-29 | Release date: | 2017-07-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structure of the SET Domain of Human SUV420H1 In Complex With Inhibitor To be published
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5DYK
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![BU of 5dyk by Molmil](/molmil-images/mine/5dyk) | Crystal structure of the cGMP-dependent protein kinase PKG from Plasmodium falciparum - Apo form | Descriptor: | 1,2-ETHANEDIOL, CGMP-dependent protein kinase, GLYCEROL, ... | Authors: | Wernimont, A.K, Tempel, W, He, H, Seitova, A, Hills, T, Neculai, A.M, Baker, D.A, Flueck, C, Kettleborough, C.A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hui, R, Hutchinson, A, El Bakkouri, M, Structural Genomics Consortium (SGC) | Deposit date: | 2015-09-24 | Release date: | 2015-11-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structures of the cGMP-dependent protein kinase in malaria parasites reveal a unique structural relay mechanism for activation. Proc.Natl.Acad.Sci.USA, 116, 2019
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5LTU
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![BU of 5ltu by Molmil](/molmil-images/mine/5ltu) | Crystal Structure of NUDT4A- Diphosphoinositol polyphosphate phosphohydrolase 2 | Descriptor: | 1,2-ETHANEDIOL, Diphosphoinositol polyphosphate phosphohydrolase 2 | Authors: | Srikannathasan, V, Nunez, C.A, Tallant, C, Siejka, P, Mathea, S, Newman, J, Strain-Damerell, C, Elkins, J.M, Burgess-Brown, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Huber, K. | Deposit date: | 2016-09-07 | Release date: | 2017-09-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Crystal Structure of Human NUDT4A- Diphosphoinositol polyphosphate phosphohydrolase 2 To Be Published
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5DZC
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![BU of 5dzc by Molmil](/molmil-images/mine/5dzc) | Crystal structure of the cGMP-dependent protein kinase PKG from Plasmodium Vivax - AMPPNP bound | Descriptor: | CHLORIDE ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, SODIUM ION, ... | Authors: | Walker, J.R, El Bakkouri, M, Loppnau, P, Graslund, S, He, H, Seitova, A, Hutchinson, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Hui, R, Amani, M, Structural Genomics Consortium (SGC) | Deposit date: | 2015-09-25 | Release date: | 2015-10-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structures of the cGMP-dependent protein kinase in malaria parasites reveal a unique structural relay mechanism for activation. Proc.Natl.Acad.Sci.USA, 116, 2019
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5WPB
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![BU of 5wpb by Molmil](/molmil-images/mine/5wpb) | Crystal structure of fragment 3-(3-(pyridin-2-ylmethoxy)quinoxalin-2-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | Descriptor: | 3-{3-[(pyridin-2-yl)methoxy]quinoxalin-2-yl}propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ... | Authors: | Harding, R.J, Tempel, W, Ferreira de Freitas, R, Franzoni, I, Ravichandran, M, Lautens, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2017-08-04 | Release date: | 2017-08-23 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin. J. Med. Chem., 60, 2017
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6NM4
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![BU of 6nm4 by Molmil](/molmil-images/mine/6nm4) | Crystal structure of SAM-bound PRDM9 in complex with MRK-740 inhibitor | Descriptor: | 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methyl-9-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.5]undecane, Histone-lysine N-methyltransferase PRDM9, S-ADENOSYLMETHIONINE, ... | Authors: | Ivanochko, D, Halabelian, L, Fischer, C, Sanders, J.M, Kattar, S.D, Brown, P.J, Edwards, A.M, Bountra, C, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2019-01-10 | Release date: | 2019-02-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Discovery of a chemical probe for PRDM9. Nat Commun, 10, 2019
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