6YG2
 
 | | Crystal structure of MKK7 (MAP2K7) in complex with ibrutnib, with covalent and allosteric binding modes | | Descriptor: | 1,2-ETHANEDIOL, 1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, ... | | Authors: | Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-03-27 | | Release date: | 2020-08-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Cell Chem Biol, 27, 2020
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4Y03
 | | Crystal Structure of the fifth bromodomain of human PB1 in complex with salicylic acid | | Descriptor: | 2-HYDROXYBENZOIC ACID, CITRIC ACID, Protein polybromo-1 | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Fedorov, O, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-02-05 | | Release date: | 2015-05-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Crystal Structure of the fifth bromodomain of human PB1 in complex with salicylic acid
To Be Published
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6YWK
 | | Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with HEPES | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, MAGNESIUM ION, ... | | Authors: | Ni, X, Schroeder, M, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-29 | | Release date: | 2020-05-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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6YZ4
 | | Crystal structure of MKK7 (MAP2K7) with ibrutinib bound at allosteric site | | Descriptor: | 1,2-ETHANEDIOL, 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, DIMETHYL SULFOXIDE, ... | | Authors: | Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-05-06 | | Release date: | 2020-08-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Cell Chem Biol, 27, 2020
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4XUB
 | | Crystal Structure of the bromodomain of human BAZ2B in complex with BAZ2-ICR chemical probe | | Descriptor: | 1,2-ETHANEDIOL, 4-{4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-5-yl}benzonitrile, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-01-25 | | Release date: | 2015-03-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure Enabled Design of BAZ2-ICR, A Chemical Probe Targeting the Bromodomains of BAZ2A and BAZ2B.
J.Med.Chem., 58, 2015
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6YWL
 | | Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with ADP-ribose | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5-DIPHOSPHORIBOSE, MAGNESIUM ION, ... | | Authors: | Schroeder, M, Ni, X, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-29 | | Release date: | 2020-05-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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4APF
 | | Crystal structure of the human KLHL11-Cul3 complex at 3.1A resolution | | Descriptor: | CULLIN 3, KELCH-LIKE PROTEIN 11 | | Authors: | Canning, P, Cooper, C.D.O, Krojer, T, Vollmar, M, Ugochukwu, E, Muniz, J.R.C, Ayinampudi, V, Savitsky, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Bullock, A.N, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-04-02 | | Release date: | 2012-05-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural Basis for Cul3 Assembly with the Btb-Kelch Family of E3 Ubiquitin Ligases.
J.Biol.Chem., 288, 2013
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6QZL
 | | Structure of the H1 domain of human KCTD12 | | Descriptor: | BTB/POZ domain-containing protein KCTD12 | | Authors: | Pinkas, D.M, Bufton, J.C, Fox, A.E, Newman, J.A, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-03-11 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure of the H1 domain of human KCTD12
To be published
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6YWM
 | | Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with MES | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, ... | | Authors: | Ni, X, Schroeder, M, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-29 | | Release date: | 2020-05-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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4AP2
 | | Crystal structure of the human KLHL11-Cul3 complex at 2.8A resolution | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, CULLIN-3, ... | | Authors: | Canning, P, Cooper, C.D.O, Krojer, T, Filippakopoulos, P, Ayinampudi, V, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Bullock, A.N, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-03-30 | | Release date: | 2012-05-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Basis for Cul3 Assembly with the Btb-Kelch Family of E3 Ubiquitin Ligases.
J.Biol.Chem., 288, 2013
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4ASC
 | | Crystal structure of the Kelch domain of human KBTBD5 | | Descriptor: | 1,2-ETHANEDIOL, KELCH REPEAT AND BTB DOMAIN-CONTAINING PROTEIN 5 | | Authors: | Canning, P, Ayinampudi, V, Krojer, T, Strain-Damerell, C, Raynor, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-04-30 | | Release date: | 2012-05-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structural Basis for Cul3 Assembly with the Btb-Kelch Family of E3 Ubiquitin Ligases.
J.Biol.Chem., 288, 2013
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9EZG
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 5-((4-((2-aminoethyl)(ethyl)amino)-3-(4H-1,2,4-triazol-4-yl)phenyl)amino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Descriptor: | 1,2-ETHANEDIOL, 5-[[4-[2-azanylethyl(ethyl)amino]-3-(1,2,4-triazol-4-yl)phenyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile, Casein kinase II subunit alpha, ... | | Authors: | Kraemer, A, Ong, H.W, Yang, X, Brown, J.W, Chang, E, Willson, T, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-04-12 | | Release date: | 2024-07-31 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | More than an Amide Bioisostere: Discovery of 1,2,4-Triazole-containing Pyrazolo[1,5- a ]pyrimidine Host CSNK2 Inhibitors for Combatting beta-Coronavirus Replication.
J.Med.Chem., 67, 2024
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4QQ4
 | | CW-type zinc finger of MORC3 in complex with the amino terminus of histone H3 | | Descriptor: | CHLORIDE ION, Histone H3.3, MORC family CW-type zinc finger protein 3, ... | | Authors: | Liu, Y, Tempel, W, Dong, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-06-26 | | Release date: | 2014-08-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Family-wide Characterization of Histone Binding Abilities of Human CW Domain-containing Proteins.
J.Biol.Chem., 291, 2016
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4QQ6
 | | Crystal Structure of tudor domain of SMN1 in complex with a small organic molecule | | Descriptor: | 4-methyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine, Survival motor neuron protein, UNKNOWN ATOM OR ION | | Authors: | Liu, Y, Tempel, W, Iqbal, A, Walker, J.R, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-06-26 | | Release date: | 2014-08-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | A small molecule antagonist of SMN disrupts the interaction between SMN and RNAP II.
Nat Commun, 13, 2022
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4RG2
 | | Tudor Domain of Tumor suppressor p53BP1 with small molecule ligand | | Descriptor: | 1,2-ETHANEDIOL, 3-bromo-N-[3-(tert-butylamino)propyl]benzamide, Tumor suppressor p53-binding protein 1, ... | | Authors: | Dong, A, Mader, P, James, L, Perfetti, M, Tempel, W, Frye, S, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-09-29 | | Release date: | 2014-10-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Identification of a fragment-like small molecule ligand for the methyl-lysine binding protein, 53BP1.
ACS Chem. Biol., 10, 2015
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9CKJ
 | | Co-crystal structure of 53BP1 tandem Tudor domains in complex with UNC9512 | | Descriptor: | (3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[(3M)-3-(3-oxo-2,3-dihydro-1H-isoindol-5-yl)phenyl]piperidine-3-carboxamide, TP53-binding protein 1, UNKNOWN ATOM OR ION | | Authors: | Zeng, H, Dong, A, Shell, D.J, Foley, C, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-07-09 | | Release date: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Co-crystal structure of 53BP1 tandem Tudor domains in complex with UNC9512
To be published
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6P7I
 | | Crystal structure of Human PRMT6 in complex with S-Adenosyl-L-Homocysteine and YS17-117 Compound | | Descriptor: | GLYCEROL, N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]prop-2-enamide, N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]propanamide, ... | | Authors: | Halabelian, L, Dong, A, Zeng, H, Li, Y, Seitova, A, Hutchinson, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-06-05 | | Release date: | 2019-06-26 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of a First-in-Class Protein Arginine Methyltransferase 6 (PRMT6) Covalent Inhibitor
J.Med.Chem., 63, 2020
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4Z3C
 | | Zinc finger region of human TET3 in complex with CpG DNA | | Descriptor: | DNA (5'-D(*GP*CP*CP*AP*AP*CP*GP*TP*TP*GP*GP*C)-3'), Methylcytosine dioxygenase, UNKNOWN ATOM OR ION, ... | | Authors: | Liu, K, Xu, C, Tempel, W, Dong, A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-03-31 | | Release date: | 2015-04-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | DNA Sequence Recognition of Human CXXC Domains and Their Structural Determinants.
Structure, 2017
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4ZGC
 | | Crystal Structure Analysis of Kelch protein (with disulfide bond) from Plasmodium falciparum | | Descriptor: | Kelch protein, UNKNOWN ATOM OR ION | | Authors: | Jiang, D.Q, Tempel, W, Loppnau, P, Graslund, S, He, H, Ravichandran, M, Seitova, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, El Bakkouri, M, Senisterra, G, Osman, K.T, Lovato, D.V, Hui, R, Hutchinson, A, Lin, Y.H, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-04-22 | | Release date: | 2015-06-10 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of kelch protein with disulfide bond from Plasmodium falciparum.
to be published
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6Q3Z
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the inhibitor 16k | | Descriptor: | (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Heidenreich, D, Watts, E, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Knapp, S, Hoelder, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-04 | | Release date: | 2019-03-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Designing Dual Inhibitors of Anaplastic Lymphoma Kinase (ALK) and Bromodomain-4 (BRD4) by Tuning Kinase Selectivity.
J.Med.Chem., 62, 2019
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6Q3X
 | | Structure of human galactokinase in complex with galactose and 2'-(benzo[d]oxazol-2-ylamino)-7',8'-dihydro-1'H-spiro[cyclohexane-1,4'-quinazolin]-5'(6'H)-one | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | | 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: | 2018-12-04 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 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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6Q3Y
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the inhibitor 16i | | Descriptor: | (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-(phenylmethyl)-7~{H}-pteridin-6-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Heidenreich, D, Watts, E, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Knapp, S, Hoelder, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-04 | | Release date: | 2019-03-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Designing Dual Inhibitors of Anaplastic Lymphoma Kinase (ALK) and Bromodomain-4 (BRD4) by Tuning Kinase Selectivity.
J.Med.Chem., 62, 2019
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6Q8K
 | | CLK1 with bound pyridoquinazoline | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity protein kinase CLK1, ~{N}2-(3-morpholin-4-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine | | Authors: | Schroeder, M, Tazarki, H, Zeinyeh, W, Esvan, Y.J, Khiari, J, Joesselin, B, Bach, S, Ruchaud, S, Anizon, F, Giraud, F, Moreau, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-14 | | Release date: | 2019-02-20 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | New pyrido[3,4-g]quinazoline derivatives as CLK1 and DYRK1A inhibitors: synthesis, biological evaluation and binding mode analysis.
Eur J Med Chem, 166, 2019
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6W3Z
 | | Crystal Structure of Brugia malayi Deoxyhypusine synthase (DHPS) | | Descriptor: | BMA-DHPS-1, isoform a, CHLORIDE ION, ... | | Authors: | Santiago, A.S, dos Reis, C.V, Ramos, P.Z, Klippel, H.A, Silva, S.F, Zanelli, C.F, Massirer, K.B, Arruda, P, Edwards, A.M, Counago, R.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-03-09 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural features and development of an assay platform of the parasite target deoxyhypusine synthase of Brugia malayi and Leishmania major.
Plos Negl Trop Dis, 14, 2020
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6W6D
 | | Crystal Structure of Human Protein arginine N-methyltransferase 6 (PRMT6) in complex with SGC6870 inhibitor | | Descriptor: | (5R)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one, Protein arginine N-methyltransferase 6, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Halabelian, L, Zeng, H, Dong, A, Jin, J, Shen, Y, Kaniskan, H.U, Hutchinson, A, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-03-16 | | Release date: | 2020-04-29 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | A First-in-Class, Highly Selective and Cell-Active Allosteric Inhibitor of Protein Arginine Methyltransferase 6.
J.Med.Chem., 64, 2021
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