5AIK
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![BU of 5aik by Molmil](/molmil-images/mine/5aik) | Human DYRK1A in complex with LDN-211898 | Descriptor: | 4-(7-METHOXY-1-(TRIFLUOROMETHYL)-9H-PYRIDO[3,4-B]INDOL-9-yl)butan-1-amine, DYRK1A DUAL-SPECIFICITY TYROSINE-PHOSPHORYLATION REGULATED KINASE 1A, PHOSPHATE ION | Authors: | Elkins, J.M, Soundararajan, M, Muniz, J.R.C, Cuny, G, Higgins, J, Edwards, A, Bountra, C, Knapp, S. | Deposit date: | 2015-02-15 | Release date: | 2015-02-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Dyrk1A with Ldn-211898 To be published
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4DVQ
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![BU of 4dvq by Molmil](/molmil-images/mine/4dvq) | Structure of human aldosterone synthase, CYP11B2, in complex with deoxycorticosterone | Descriptor: | Cytochrome P450 11B2, mitochondrial, DESOXYCORTICOSTERONE, ... | Authors: | Strushkevich, N, Shen, L, Tempel, W, Arrowsmith, C, Edwards, A, Usanov, S.A, Park, H.-W. | Deposit date: | 2012-02-23 | Release date: | 2013-01-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Structural insights into aldosterone synthase substrate specificity and targeted inhibition. Mol.Endocrinol., 27, 2013
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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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5CZG
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![BU of 5czg by Molmil](/molmil-images/mine/5czg) | Crystal Structure Analysis of hypothetical bromodomain Tb427.10.7420 from Trypanosoma brucei in complex with bromosporine | Descriptor: | Bromosporine, Hypothetical Bromodomain, SODIUM ION, ... | Authors: | Jiang, D.Q, Tempel, W, Loppnau, P, Graslund, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hui, R, Amani, M, Hou, C.F.D, Structural Genomics Consortium (SGC) | Deposit date: | 2015-07-31 | Release date: | 2015-08-12 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.451 Å) | Cite: | Crystal Structure Analysis of hypothetical bromodomain from Trypanosoma brucei to be published
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6HPY
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![BU of 6hpy by Molmil](/molmil-images/mine/6hpy) | Crystal structure of ENL (MLLT1) in complex with compound 12 | Descriptor: | 1,2-ETHANEDIOL, 3-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]propanoic acid, Protein ENL, ... | Authors: | Heidenreich, D, Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-09-22 | Release date: | 2018-11-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Approach toward Identification of Inhibitory Fragments for Eleven-Nineteen-Leukemia Protein (ENL). J.Med.Chem., 61, 2018
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6I5L
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![BU of 6i5l by Molmil](/molmil-images/mine/6i5l) | Crystal structure of CLK1 in complexed with furo[3,2-b]pyridine compound VN316 (derivative of compound 12h) | Descriptor: | 3-(3-cyclobutylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine, Dual specificity protein kinase CLK1, GLYCEROL, ... | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-11-13 | Release date: | 2019-01-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Furo[3,2-b]pyridine: A Privileged Scaffold for Highly Selective Kinase Inhibitors and Effective Modulators of the Hedgehog Pathway. Angew. Chem. Int. Ed. Engl., 58, 2019
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4B87
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![BU of 4b87 by Molmil](/molmil-images/mine/4b87) | Crystal structure of human DNA cross-link repair 1A | Descriptor: | 1,2-ETHANEDIOL, DNA CROSS-LINK REPAIR 1A PROTEIN, ZINC ION | Authors: | Allerston, C.K, Berridge, G, Carpenter, E.P, Kochan, G, Krojer, T, Mahajan, P, Vollmar, M, Yue, W.W, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Gileadi, O. | Deposit date: | 2012-08-24 | Release date: | 2012-11-28 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Crystal Structure of Human DNA Cross-Link Repair 1A To be Published
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1PGX
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![BU of 1pgx by Molmil](/molmil-images/mine/1pgx) | |
1NN4
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![BU of 1nn4 by Molmil](/molmil-images/mine/1nn4) | Structural Genomics, RpiB/AlsB | Descriptor: | Ribose 5-phosphate isomerase B | Authors: | Zhang, R.G, Andersson, C.E, Mowbray, S.L, Savchenko, A, Skarina, T, Evdokimova, E, Beasley, S.L, Arrowsmith, C, Edwards, A.M, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2003-01-12 | Release date: | 2003-07-29 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The 2.2 A resolution structure of RpiB/AlsB from Escherichia coli illustrates a new approach to the ribose-5-phosphate isomerase reaction. J.Mol.Biol., 332, 2003
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6VYC
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![BU of 6vyc by Molmil](/molmil-images/mine/6vyc) | Crystal structure of WD-repeat domain of human WDR91 | Descriptor: | UNKNOWN ATOM OR ION, WD repeat-containing protein 91 | Authors: | Halabelian, L, Hutchinson, A, Li, Y, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-26 | Release date: | 2020-03-25 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of a First-in-Class Small-Molecule Ligand for WDR91 Using DNA-Encoded Chemical Library Selection Followed by Machine Learning. J.Med.Chem., 66, 2023
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6I5K
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![BU of 6i5k by Molmil](/molmil-images/mine/6i5k) | Crystal structure of CLK1 in complexed with furo[3,2-b]pyridine compound VN345 (derivative of compound 12h) | Descriptor: | 5-(1-methylpyrazol-4-yl)-3-(3-propan-2-yloxyphenyl)furo[3,2-b]pyridine, Dual specificity protein kinase CLK1, GLYCEROL, ... | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-11-13 | Release date: | 2019-01-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Furo[3,2-b]pyridine: A Privileged Scaffold for Highly Selective Kinase Inhibitors and Effective Modulators of the Hedgehog Pathway. Angew. Chem. Int. Ed. Engl., 58, 2019
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4AOT
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![BU of 4aot by Molmil](/molmil-images/mine/4aot) | Crystal Structure of Human Serine Threonine Kinase-10 (LOK) Bound to GW830263A | Descriptor: | 1-(4-{methyl[2-({4-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]amino}phenyl)-3-{3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}urea, CHLORIDE ION, Serine/threonine-protein kinase 10 | Authors: | Elkins, J.M, Salah, E, Szklarz, M, Canning, P, von Delft, F, Yue, W, Liu, Y, Bountra, C, Arrowsmith, C, Edwards, A, Knapp, S. | Deposit date: | 2012-03-29 | Release date: | 2012-04-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Crystal Structure of Human Serine Threonine Kinase-10 (Lok) Bound to Gw830263A To be Published
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3ZON
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![BU of 3zon by Molmil](/molmil-images/mine/3zon) | Human TYK2 pseudokinase domain bound to a kinase inhibitor | Descriptor: | 5-PHENYL-2-UREIDOTHIOPHENE-3-CARBOXAMIDE, NON-RECEPTOR TYROSINE-PROTEIN KINASE TYK2 | Authors: | Elkins, J.M, Wang, J, Krojer, T, Savitsky, P, Chalk, R, Daga, N, Salah, E, Berridge, G, Picaud, S, von Delft, F, Bountra, C, Edwards, A, Knapp, S. | Deposit date: | 2013-02-22 | Release date: | 2013-04-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Human Tyk2 Pseudokinase Domain Bound to a Kinase Inhibitor To be Published
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7B6K
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![BU of 7b6k by Molmil](/molmil-images/mine/7b6k) | Crystal structure of MurE from E.coli in complex with Z57715447 | Descriptor: | 5-cyclohexyl-3-(pyridin-4-yl)-1,2,4-oxadiazole, CITRIC ACID, DIMETHYL SULFOXIDE, ... | Authors: | Koekemoer, L, Steindel, M, Fairhead, M, Talon, R, Douangamath, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Krojer, T, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-07 | Release date: | 2020-12-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.838 Å) | Cite: | Crystal structure of MurE from E.coli To Be Published
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7UFV
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![BU of 7ufv by Molmil](/molmil-images/mine/7ufv) | Crystal structure of the WDR domain of human DCAF1 in complex with OICR-6766 | Descriptor: | (3P)-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-(2-fluorophenyl)-1H-pyrazole-4-carboxamide, DDB1- and CUL4-associated factor 1, UNKNOWN ATOM OR ION | Authors: | Kimani, S, Li, A, Li, Y, Dong, A, Hutchinson, A, Seitova, A, Wilson, B, Al-Awar, R, Vedadi, M, Brown, P, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | Deposit date: | 2022-03-23 | Release date: | 2022-05-04 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of Nanomolar DCAF1 Small Molecule Ligands. J.Med.Chem., 66, 2023
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7MWK
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![BU of 7mwk by Molmil](/molmil-images/mine/7mwk) | Crystal structure of MBD2 with DNA | Descriptor: | DNA (5'-D(*GP*CP*CP*AP*AP*(MC)P*GP*TP*TP*GP*GP*C)-3'), Methyl-CpG-binding domain protein 2, UNKNOWN ATOM OR ION | Authors: | Liu, K, Dong, A, Edwards, A.M, Arrowsmith, C.H, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2021-05-17 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.453 Å) | Cite: | Crystal structure of MBD2 with DNA To Be Published
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7MWM
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![BU of 7mwm by Molmil](/molmil-images/mine/7mwm) | Crystal structure of MBD2 with DNA | Descriptor: | DNA (5'-D(*GP*CP*CP*AP*A)-R(P*(5MC))-D(P*GP*TP*TP*GP*GP*C)-3'), Methyl-CpG-binding domain protein 2, UNKNOWN ATOM OR ION | Authors: | Liu, K, Dong, A, Edwards, A.M, Arrowsmith, C.H, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2021-05-17 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.601 Å) | Cite: | Crystal structure of MBD2 with DNA To Be Published
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7MWL
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![BU of 7mwl by Molmil](/molmil-images/mine/7mwl) | The TAM domain of BAZ2A in complex with a 12mer mCG DNA | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2A, DNA (5'-D(*GP*CP*CP*AP*AP*(5CM)P*GP*TP*TP*GP*GP*C)-3'), GLYCEROL | Authors: | Liu, K, Dong, A, Li, Y, Loppnau, P, Edwards, A.M, Arrowsmith, C.H, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2021-05-17 | Release date: | 2021-07-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | The TAM domain of BAZ2A in complex with a 12mer mCG DNA To Be Published
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6WAJ
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![BU of 6waj by Molmil](/molmil-images/mine/6waj) | Crystal structure of the UBL domain of human NLE1 | Descriptor: | NLE1, UNKNOWN ATOM OR ION | Authors: | Halabelian, L, Zeng, H, Li, Y, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2020-03-25 | Release date: | 2020-04-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of the UBL domain of human NLE1 To be Published
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6HPW
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![BU of 6hpw by Molmil](/molmil-images/mine/6hpw) | Crystal structure of ENL (MLLT1) in complex with compound 20 | Descriptor: | 1,2-ETHANEDIOL, 3-iodanyl-4-methyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide, Protein ENL | Authors: | Heidenreich, D, Chaikuad, A, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-09-22 | Release date: | 2018-11-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Based Approach toward Identification of Inhibitory Fragments for Eleven-Nineteen-Leukemia Protein (ENL). J.Med.Chem., 61, 2018
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6HQ0
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![BU of 6hq0 by Molmil](/molmil-images/mine/6hq0) | Crystal structure of ENL (MLLT1), apo form | Descriptor: | 1,2-ETHANEDIOL, Protein ENL | Authors: | Heidenreich, D, Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-09-22 | Release date: | 2018-11-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Structure-Based Approach toward Identification of Inhibitory Fragments for Eleven-Nineteen-Leukemia Protein (ENL). J.Med.Chem., 61, 2018
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4OQU
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![BU of 4oqu by Molmil](/molmil-images/mine/4oqu) | Structure of the SAM-I/IV riboswitch (env87(deltaU92)) | Descriptor: | MAGNESIUM ION, S-ADENOSYLMETHIONINE, SAM-I/IV riboswitch | Authors: | Trausch, J.J, Reyes, F.E, Edwards, A.L, Batey, R.T. | Deposit date: | 2014-02-10 | Release date: | 2014-06-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural basis for diversity in the SAM clan of riboswitches. Proc.Natl.Acad.Sci.USA, 111, 2014
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6HT0
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![BU of 6ht0 by Molmil](/molmil-images/mine/6ht0) | Crystal structure of MLLT1 (ENL) YEATS domain in complexed with compound 94 | Descriptor: | 1,2-ETHANEDIOL, 1-cyclopropyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide, Protein ENL, ... | Authors: | Heidenreich, D, Chaikuad, A, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-10-02 | Release date: | 2018-10-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of an MLLT1/3 YEATS Domain Chemical Probe. Angew. Chem. Int. Ed. Engl., 57, 2018
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6OGN
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![BU of 6ogn by Molmil](/molmil-images/mine/6ogn) | Crystal structure of mouse protein arginine methyltransferase 7 in complex with SGC8158 chemical probe | Descriptor: | 5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine, Protein arginine N-methyltransferase 7, UNKNOWN ATOM OR ION, ... | Authors: | Halabelian, L, Dong, A, Zeng, H, Li, Y, Hutchinson, A, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2019-04-03 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Pharmacological inhibition of PRMT7 links arginine monomethylation to the cellular stress response. Nat Commun, 11, 2020
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1MWQ
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![BU of 1mwq by Molmil](/molmil-images/mine/1mwq) | Structure of HI0828, a Hypothetical Protein from Haemophilus influenzae with a Putative Active-Site Phosphohistidine | Descriptor: | CACODYLATE ION, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Willis, M.A, Krajewski, W, Chalamasetty, V.R, Reddy, P, Howard, A, Herzberg, O, Structure 2 Function Project (S2F) | Deposit date: | 2002-09-30 | Release date: | 2003-11-25 | Last modified: | 2019-07-24 | Method: | X-RAY DIFFRACTION (0.99 Å) | Cite: | Structure of YciI from Haemophilus influenzae (HI0828) reveals a ferredoxin-like alpha/beta-fold with a histidine/aspartate centered catalytic site Proteins, 59, 2005
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