4COS
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![BU of 4cos by Molmil](/molmil-images/mine/4cos) | Crystal structure of the PHD-Bromo-PWWP cassette of human PRKCBP1 | Descriptor: | 1,4-DIETHYLENE DIOXIDE, PROTEIN KINASE C-BINDING PROTEIN 1, ZINC ION | Authors: | Krojer, T, Savitsky, P, Newman, J.A, Cooper, C.D.O, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Filippakopoulos, P. | Deposit date: | 2014-01-30 | Release date: | 2014-03-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Multivalent Histone and DNA Engagement by a PHD/BRD/PWWP Triple Reader Cassette Recruits ZMYND8 to K14ac-Rich Chromatin. Cell Rep, 17, 2016
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4EQZ
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![BU of 4eqz by Molmil](/molmil-images/mine/4eqz) | Crystal structure of human DOT1L in complex with inhibitor FED2 | Descriptor: | 5'-deoxy-5'-[(3-{[(4-methylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]adenosine, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | Authors: | Wernimont, A.K, Tempel, W, Yu, W, Li, Y, Nguyen, K.T, Federation, A, Marineau, J, Qi, J, Vedadi, M, Bradner, J.E, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2012-04-19 | Release date: | 2012-05-02 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors. Nat Commun, 3, 2012
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4NRC
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![BU of 4nrc by Molmil](/molmil-images/mine/4nrc) | Crystal Structure of the bromodomain of human BAZ2B in complex with compound-3 N01186 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B, N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide, ... | Authors: | Muniz, J.R.C, Felletar, I, Chaikuad, A, Filippakopoulos, P, Ferguson, F.M, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Ciulli, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-11-26 | Release date: | 2013-12-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Targeting low-druggability bromodomains: fragment based screening and inhibitor design against the BAZ2B bromodomain. J.Med.Chem., 56, 2013
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4C8B
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![BU of 4c8b by Molmil](/molmil-images/mine/4c8b) | Structure of the kinase domain of human RIPK2 in complex with ponatinib | Descriptor: | 1,2-ETHANEDIOL, 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2 | Authors: | Canning, P, Krojer, T, Bradley, A, Mahajan, P, Goubin, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | Deposit date: | 2013-09-30 | Release date: | 2013-10-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Inflammatory Signaling by NOD-RIPK2 Is Inhibited by Clinically Relevant Type II Kinase Inhibitors. Chem. Biol., 22, 2015
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4C9X
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![BU of 4c9x by Molmil](/molmil-images/mine/4c9x) | Crystal structure of NUDT1 (MTH1) with S-crizotinib | Descriptor: | 3-[(1S)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY]-5-(1-PIPERIDIN-4-YLPYRAZOL-4-YL)PYRIDIN-2-AMINE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, CHLORIDE ION, ... | Authors: | Elkins, J.M, Salah, E, Huber, K, Superti-Furga, G, Abdul Azeez, K.R, Krojer, T, von Delft, F, Bountra, C, Edwards, A, Knapp, S. | Deposit date: | 2013-10-03 | Release date: | 2014-04-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Stereospecific Targeting of Mth1 by (S)-Crizotinib as an Anticancer Strategy. Nature, 508, 2014
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4ER0
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![BU of 4er0 by Molmil](/molmil-images/mine/4er0) | Crystal Structure of human DOT1L in complex with inhibitor FED1 | Descriptor: | 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | Authors: | Wernimont, A.K, Tempel, W, Yu, W, Li, Y, Nguyen, K.T, Federation, A, Marineau, J, Qi, J, Vedadi, M, Bradner, J.E, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2012-04-19 | Release date: | 2012-05-02 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors. Nat Commun, 3, 2012
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4ER7
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![BU of 4er7 by Molmil](/molmil-images/mine/4er7) | Crystal Structure of human DOT1L in complex with inhibitor SGC0947 | Descriptor: | 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine, GLYCEROL, Histone-lysine N-methyltransferase, ... | Authors: | Wernimont, A.K, Tempel, W, Yu, W, Scopton, A, Li, Y, Nguyen, K.T, Vedadi, M, Bradner, J.E, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2012-04-19 | Release date: | 2012-05-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors. Nat Commun, 3, 2012
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4NR9
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![BU of 4nr9 by Molmil](/molmil-images/mine/4nr9) | Crystal Structure of the bromodomain of human BAZ2B in complex with acetylated lysine | Descriptor: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B, N(6)-ACETYLLYSINE | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-11-26 | Release date: | 2013-12-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Targeting low-druggability bromodomains: fragment based screening and inhibitor design against the BAZ2B bromodomain. J.Med.Chem., 56, 2013
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3PMT
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![BU of 3pmt by Molmil](/molmil-images/mine/3pmt) | Crystal structure of the Tudor domain of human Tudor domain-containing protein 3 | Descriptor: | TETRAETHYLENE GLYCOL, Tudor domain-containing protein 3 | Authors: | Lam, R, Bian, C.B, Guo, Y.H, Xu, C, Kania, J, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2010-11-18 | Release date: | 2010-12-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure of TDRD3 and Methyl-Arginine Binding Characterization of TDRD3, SMN and SPF30. Plos One, 7, 2012
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3U67
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![BU of 3u67 by Molmil](/molmil-images/mine/3u67) | Crystal structure of the N-terminal domain of Hsp90 from Leishmania major(LmjF33.0312)in complex with ADP | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Heat shock protein 83-1, ... | Authors: | Pizarro, J.C, Wernimont, A.K, Hutchinson, A, Mackenzie, F, Fairlamb, A, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Ferguson, M.A.J, Hui, R, Hills, T, Structural Genomics Consortium (SGC) | Deposit date: | 2011-10-12 | Release date: | 2012-05-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Exploring the Trypanosoma brucei Hsp83 potential as a target for structure guided drug design. PLoS Negl Trop Dis, 7, 2013
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5EAR
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![BU of 5ear by Molmil](/molmil-images/mine/5ear) | Crystal structure of human WDR5 in complex with compound 9d | Descriptor: | 1,2-ETHANEDIOL, N-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide, SULFATE ION, ... | Authors: | DONG, A, DOMBROVSKI, L, SMIL, D, GETLIK, M, BOLSHAN, Y, WALKER, J.R, SENISTERRA, G, PODA, G, AL-AWAR, R, SCHAPIRA, M, VEDADI, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | Deposit date: | 2015-10-16 | Release date: | 2015-11-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Based Optimization of a Small Molecule Antagonist of the Interaction Between WD Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1). J. Med. Chem., 59, 2016
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3UWP
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![BU of 3uwp by Molmil](/molmil-images/mine/3uwp) | Crystal structure of Dot1l in complex with 5-iodotubercidin | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | Authors: | Yu, W, Tempel, W, Smil, D, Schapira, M, Li, Y, Vedadi, M, Nguyen, K.T, Wernimont, A.K, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2011-12-02 | Release date: | 2012-03-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors. Nat Commun, 3, 2012
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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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6OGJ
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![BU of 6ogj by Molmil](/molmil-images/mine/6ogj) | MeCP2 MBD in complex with DNA | Descriptor: | DNA (5'-D(*CP*GP*GP*AP*GP*TP*GP*TP*AP*GP*GP*C)-3'), DNA (5'-D(*GP*CP*CP*TP*AP*CP*AP*CP*TP*CP*CP*G)-3'), Methyl-CpG-binding protein 2, ... | Authors: | Lei, M, Tempel, W, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2019-04-02 | Release date: | 2019-05-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Plasticity at the DNA recognition site of the MeCP2 mCG-binding domain. Biochim Biophys Acta Gene Regul Mech, 1862, 2019
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6I2Y
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![BU of 6i2y by Molmil](/molmil-images/mine/6i2y) | Human STK10 bound to Foretinib | Descriptor: | N-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide, Serine/threonine-protein kinase 10 | Authors: | Sorrell, F.J, Berger, B.-T, Oerum, S, von Delft, F, Bountra, C, Arrowsmith, C, Edwards, A.M, Knapp, S, Elkins, J.M. | Deposit date: | 2018-11-02 | Release date: | 2018-12-12 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Human STK10 bound to GW683134 To Be Published
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6OEB
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![BU of 6oeb by Molmil](/molmil-images/mine/6oeb) | Crystal structure of HMCES SRAP domain in complex with 3' overhang DNA | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*CP*CP*AP*GP*AP*CP*GP*TP*T)-3'), DNA (5'-D(*GP*TP*CP*TP*GP*G)-3'), ... | Authors: | Halabelian, L, Ravichandran, M, Li, Y, Zeng, H, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2019-03-27 | Release date: | 2019-04-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis of HMCES interactions with abasic DNA and multivalent substrate recognition. Nat.Struct.Mol.Biol., 26, 2019
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5EPL
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![BU of 5epl by Molmil](/molmil-images/mine/5epl) | Crystal Structure of chromodomain of CBX4 in complex with inhibitor UNC3866 | Descriptor: | E3 SUMO-protein ligase CBX4, UNKNOWN ATOM OR ION, unc3866 | Authors: | Liu, Y, Tempel, W, Walker, J.R, Stuckey, J.I, Dickson, B.M, James, L.I, Frye, S.V, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2015-11-11 | Release date: | 2015-12-23 | Last modified: | 2019-11-27 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | A cellular chemical probe targeting the chromodomains of Polycomb repressive complex 1. Nat.Chem.Biol., 12, 2016
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6OGK
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![BU of 6ogk by Molmil](/molmil-images/mine/6ogk) | MeCP2 MBD in complex with DNA | Descriptor: | CALCIUM ION, DNA (5'-D(*CP*GP*GP*AP*GP*TP*GP*TP*AP*GP*GP*C)-3'), DNA (5'-D(*GP*CP*CP*TP*AP*(5CM)P*AP*CP*TP*CP*CP*G)-3'), ... | Authors: | Lei, M, Tempel, W, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Min, J, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | Deposit date: | 2019-04-02 | Release date: | 2019-05-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Plasticity at the DNA recognition site of the MeCP2 mCG-binding domain. Biochim Biophys Acta Gene Regul Mech, 1862, 2019
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6OEA
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![BU of 6oea by Molmil](/molmil-images/mine/6oea) | Crystal structure of HMCES SRAP domain in complex with longer 3' overhang DNA | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*CP*CP*AP*GP*AP*CP*GP*TP*TP*GP*TP*T)-3'), DNA (5'-D(*GP*TP*CP*TP*GP*G)-3'), ... | Authors: | Halabelian, L, Ravichandran, M, Li, Y, Zeng, H, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2019-03-27 | Release date: | 2019-04-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis of HMCES interactions with abasic DNA and multivalent substrate recognition. Nat.Struct.Mol.Biol., 26, 2019
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6OE7
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![BU of 6oe7 by Molmil](/molmil-images/mine/6oe7) | Crystal structure of HMCES cross-linked to DNA abasic site | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*CP*CP*AP*GP*AP*CP*GP*TP*(DRZ)P*GP*TP*T)-3'), DNA (5'-D(*GP*TP*CP*TP*GP*G)-3'), ... | Authors: | Halabelian, L, Li, Y, Zeng, H, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2019-03-27 | Release date: | 2019-04-24 | Last modified: | 2019-07-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis of HMCES interactions with abasic DNA and multivalent substrate recognition. Nat.Struct.Mol.Biol., 26, 2019
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6GR9
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![BU of 6gr9 by Molmil](/molmil-images/mine/6gr9) | Human AURKC INCENP complex bound to VX-680 | Descriptor: | Aurora kinase C, CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE, Inner centromere protein, ... | Authors: | Abdul Azeez, K.R, Sorrell, F.J, von Delft, F, Bountra, C, Knapp, S, Edwards, A.M, Arrowsmith, C, Elkins, J.M. | Deposit date: | 2018-06-10 | Release date: | 2019-05-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | AURKC INCENP complex bound to BRD-7880 To Be Published
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6GTT
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![BU of 6gtt by Molmil](/molmil-images/mine/6gtt) | Human STK10 bound to BIRB-796 | Descriptor: | 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA, Serine/threonine-protein kinase 10 | Authors: | Berger, B.T, Sorrell, F.J, von Delft, F, Bountra, C, Knapp, S, Edwards, A.M, Arrowsmith, C, Elkins, J.M. | Deposit date: | 2018-06-19 | Release date: | 2018-06-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | STK10 bound to BIRB-796 To Be Published
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6GR8
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![BU of 6gr8 by Molmil](/molmil-images/mine/6gr8) | Human AURKC INCENP complex bound to BRD-7880 | Descriptor: | 1-[(2~{R},3~{S})-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-methyl-6-oxidanylidene-5-[(2~{S})-1-oxidanylpropan-2-yl]-3,4-dihydro-2~{H}-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea, Aurora kinase C, Inner centromere protein | Authors: | Abdul Azeez, K.R, Sorrell, F.J, von Delft, F, Bountra, C, Knapp, S, Edwards, A.M, Arrowsmith, C, Elkins, J.M. | Deposit date: | 2018-06-10 | Release date: | 2019-05-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | AURKC INCENP complex bound to BRD-7880 To Be Published
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6GRO
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![BU of 6gro by Molmil](/molmil-images/mine/6gro) | Human CSNK1G3 bound to SB-223133 | Descriptor: | 1,2-ETHANEDIOL, 4-[5-(2-azanylpyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]cyclohexan-1-ol, CHLORIDE ION, ... | Authors: | Szklarz, M, Vollmar, M, von Delft, F, Bountra, C, Knapp, S, Edwards, A.M, Arrowsmith, C, Elkins, J.M. | Deposit date: | 2018-06-12 | Release date: | 2018-06-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | CSNK1G3 bound to SB-223133 To Be Published
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5EQ0
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![BU of 5eq0 by Molmil](/molmil-images/mine/5eq0) | Crystal Structure of chromodomain of CBX8 in complex with inhibitor UNC3866 | Descriptor: | Chromobox protein homolog 8, UNKNOWN ATOM OR ION, unc3866 | Authors: | Liu, Y, Tempel, W, Walker, J.R, Stuckey, J.I, Dickson, B.M, James, L.I, Frye, S.V, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2015-11-12 | Release date: | 2015-12-23 | Last modified: | 2019-11-27 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | A cellular chemical probe targeting the chromodomains of Polycomb repressive complex 1. Nat.Chem.Biol., 12, 2016
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