6G5N
 
 | | Crystal structure of human SP100 in complex with bromodomain-focused fragment XS039818e 1-(3-Phenyl-1,2,4-oxadiazol-5-yl)methanamine | | Descriptor: | (3-phenyl-1,2,4-oxadiazol-5-yl)methanamine, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Talon, R.P.H, Krojer, T, Tallant, C, Nunez-Alonso, G, Fairhead, M, Szykowska, A, Collins, P, Pearce, N.M, Ng, J, MacLean, E, Wright, N, Douangamath, A, Brandao-Neto, J, Burgess-Brown, N, Huber, K, Knapp, S, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | | Deposit date: | 2018-03-29 | | Release date: | 2018-04-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.765 Å) | | Cite: | Identifying small molecule binding sites for epigenetic proteins at domain-domain interfaces
Biorxiv, 2018
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2WWW
 | | Crystal Structure of Methylmalonic Acidemia Type A Protein | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, METHYLMALONIC ACIDURIA TYPE A PROTEIN, MITOCHONDRIAL, ... | | Authors: | Muniz, J.R.C, Gileadi, C, Froese, D.S, Yue, W.W, Pike, A.C.W, von Delft, F, Kochan, G, Sethi, R, Chaikuad, A, Pilka, E, Picaud, S, Phillips, C, Guo, K, Krysztofinska, E, Bray, J, Burgess-Brown, N, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, Gravel, R.A, Kavanagh, K.L, Oppermann, U. | | Deposit date: | 2009-10-30 | | Release date: | 2009-11-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Structures of the Human Gtpase Mmaa and Vitamin B12-Dependent Methylmalonyl-Coa Mutase and Insight Into Their Complex Formation.
J.Biol.Chem., 285, 2010
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6GWR
 | | Structure of the kinase domain of human DDR1 in complex with a potent and selective inhibitor of DDR1 and DDR2 | | Descriptor: | 1,2-ETHANEDIOL, 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-benzamide, Epithelial discoidin domain-containing receptor 1, ... | | Authors: | Pinkas, D.M, Fox, A.E, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2018-06-25 | | Release date: | 2018-08-08 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of 3-(Imidazo[1,2- a]pyrazin-3-ylethynyl)-4-isopropyl- N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)benzamide as a Dual Inhibitor of Discoidin Domain Receptors 1 and 2.
J. Med. Chem., 61, 2018
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6FU5
 | | Structure of the kinase domain of human RIPK2 in complex with the inhibitor CSLP18 | | Descriptor: | Receptor-interacting serine/threonine-protein kinase 2, ~{N}-[5-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-2-methoxy-phenyl]propane-1-sulfonamide | | Authors: | Pinkas, D.M, Bufton, J.C, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2018-02-26 | | Release date: | 2018-04-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.26 Å) | | Cite: | Small molecule inhibitors reveal an indispensable scaffolding role of RIPK2 in NOD2 signaling.
EMBO J., 37, 2018
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5A9J
 | | Crystal structure of the Helicase domain of human DNA polymerase theta, apo-form | | Descriptor: | DNA POLYMERASE THETA | | Authors: | Newman, J.A, Cooper, C.D.O, Aitkenhead, H, Pinkas, D.M, Kupinska, K, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2015-07-21 | | Release date: | 2015-12-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.55 Å) | | Cite: | Structure of the Helicase Domain of DNA Polymerase Theta Reveals a Possible Role in the Microhomology-Mediated End-Joining Pathway.
Structure, 23, 2015
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6I1S
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with FKBP12 and the inhibitor E6201 | | Descriptor: | (4~{S},5~{R},6~{Z},9~{S},10~{S},12~{E})-16-(ethylamino)-4,5-dimethyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione, 1,2-ETHANEDIOL, Activin receptor type-1, ... | | Authors: | Williams, E.P, Pinkas, D.M, Fortin, J, Newman, J.A, Bradshaw, W.J, Mahajan, P, Kupinska, K, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2018-10-30 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Mutant ACVR1 Arrests Glial Cell Differentiation to Drive Tumorigenesis in Pediatric Gliomas.
Cancer Cell, 37, 2020
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5A9F
 | | Crystal structure of the Helicase domain of human DNA polymerase theta in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA POLYMERASE THETA, MAGNESIUM ION, ... | | Authors: | Newman, J.A, Cooper, C.D.O, Aitkenhead, H, Pinkas, D.M, Kupinska, K, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2015-07-21 | | Release date: | 2015-12-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structure of the Helicase Domain of DNA Polymerase Theta Reveals a Possible Role in the Microhomology-Mediated End-Joining Pathway.
Structure, 23, 2015
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5AGA
 | | Crystal structure of the Helicase domain of human DNA polymerase theta in complex with AMPPNP | | Descriptor: | CITRATE ANION, DNA POLYMERASE THETA, MAGNESIUM ION, ... | | Authors: | Newman, J.A, Cooper, C.D.O, Aitkenhead, H, Pinkas, D.M, Kupinska, K, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2015-01-29 | | Release date: | 2015-02-25 | | Last modified: | 2015-12-16 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure of the Helicase Domain of DNA Polymerase Theta Reveals a Possible Role in the Microhomology-Mediated End-Joining Pathway.
Structure, 23, 2015
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2YPD
 | | Crystal structure of the Jumonji domain of human Jumonji domain containing 1C protein | | Descriptor: | 2-(ETHYLMERCURI-THIO)-BENZOIC ACID, PROBABLE JMJC DOMAIN-CONTAINING HISTONE DEMETHYLATION PROT EIN 2C, SODIUM ION | | Authors: | Vollmar, M, Johansson, C, Krojer, T, Berridge, G, Burgess-Brown, N, Strain-Damerell, C, Froese, S, Williams, E, Goubin, S, Coutandin, D, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U. | | Deposit date: | 2012-10-30 | | Release date: | 2012-12-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of the Jumonji Domain of Human Jumonji Domain Containing 1C Protein
To be Published
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5A4R
 | | Crystal structure of a vitamin B12 trafficking protein | | Descriptor: | METHYLMALONIC ACIDURIA AND HOMOCYSTINURIA TYPE D HOMOLOG, MITOCHONDRIAL | | Authors: | Kopec, J, Fitzpatrick, F, Froese, D.S, Velupillai, S, Nowak, R, Chalk, R, Burgess-Brown, N, von Delft, F, Arrowsmith, C, Edwards, A, Bountra, C, Fowler, B, Baumgartner, M.R, Yue, W.W. | | Deposit date: | 2015-06-11 | | Release date: | 2015-10-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural Insights Into the Mmachc-Mmadhc Protein Complex Involved in Vitamin B12 Trafficking.
J.Biol.Chem., 290, 2015
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6GI6
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with a Quinazolinone based ALK2 inhibitor with a 5-methyl core. | | Descriptor: | 1,2-ETHANEDIOL, 5-methyl-6-quinolin-5-yl-3~{H}-quinazolin-4-one, Activin receptor type-1, ... | | Authors: | Williams, E, Hudson, L, Bezerra, G.A, Sorrell, F, Mahajan, P, Kupinska, K, Hoelder, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2018-05-10 | | Release date: | 2018-05-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept.
J. Med. Chem., 61, 2018
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6GIP
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with a Quinazolinone based ALK2 inhibitor with a 2, 5-dimethyl core. | | Descriptor: | 1,2-ETHANEDIOL, 2,5-dimethyl-6-quinolin-4-yl-3~{H}-quinazolin-4-one, Activin receptor type-1, ... | | Authors: | Williams, E, Hudson, L, Bezerra, G.A, Sorrell, F, Mathea, S, Chen, Z, Mahajan, P, Kupinska, K, Hoelder, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2018-05-14 | | Release date: | 2018-05-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept.
J. Med. Chem., 61, 2018
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6ES0
 | | Crystal structure of the kinase domain of human RIPK2 in complex with the activation loop targeting inhibitor CS-R35 | | Descriptor: | 2-[2-fluoranyl-4-[[2-fluoranyl-4-[2-(methylcarbamoyl)pyridin-4-yl]oxy-phenyl]carbamoylamino]phenyl]sulfanylethanoic acid, Receptor-interacting serine/threonine-protein kinase 2 | | Authors: | Pinkas, D.M, Bufton, J.C, Suebsuwong, C, Ray, S.S, Dai, B, Newman, J.A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Degterev, A, Cuny, G.D, Bullock, A.N. | | Deposit date: | 2017-10-19 | | Release date: | 2018-02-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Activation loop targeting strategy for design of receptor-interacting protein kinase 2 (RIPK2) inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
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6EIY
 | | Crystal structure of KDM5B in complex with KDOPZ000034a. | | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-~{N}-[2-[4-(3-cyano-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl)pyrazol-1-yl]ethyl]ethanamide, DIMETHYL SULFOXIDE, ... | | Authors: | Srikannathasan, V, Newman, J.A, Szykowska, A, Wright, M, Ruda, G.F, Vazquez-Rodriguez, S.A, Kupinska, K, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F. | | Deposit date: | 2017-09-19 | | Release date: | 2018-05-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure of KDM5B in complex with KDOPZ000034a.
to be published
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6EKK
 | | Crystal structure of GEF domain of DENND 1A in complex with Rab GTPase Rab35-GDP bound state. | | Descriptor: | 1,2-ETHANEDIOL, DENN domain-containing protein 1A, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Srikannathasan, V, Szykowska, A, Tallant, C, Strain-Damerell, C, Kopec, J, Kupinska, K, Mukhopadhyay, S, Gavin, M, Wang, D, Chalk, R, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Huber, K. | | Deposit date: | 2017-09-26 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Crystal structure of DENND1A-RAB35 complex with GDP bound state.
To be published
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6EIU
 | | Crystal structure of KDM5B in complex with KDOPZ29a | | Descriptor: | 1,2-ETHANEDIOL, 8-oxidanyl-6-phenyl-7-propan-2-yl-imidazo[1,2-b]pyridazine-3-carbonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Srikannathasan, V, Newman, J.A, Szykowska, A, Wright, M, Ruda, G.F, Vazquez-Rodriguez, S.A, Kupinska, K, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F. | | Deposit date: | 2017-09-19 | | Release date: | 2018-05-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystal structure of KDM5B in complex with KDOPZ29a.
to be published
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6GIN
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with an Quinazolinone based ALK2 inhibitor with a 4-morpholinophenyl solvent accessible group. | | Descriptor: | 1,2-ETHANEDIOL, 3-(4-morpholin-4-ylphenyl)-6-quinolin-4-yl-quinazolin-4-one, Activin receptor type-1, ... | | Authors: | Williams, E, Hudson, L, Bezerra, G.A, Kopec, J, Mahajan, P, Kupinska, K, Hoelder, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2018-05-14 | | Release date: | 2018-05-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept.
J. Med. Chem., 61, 2018
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6GY5
 | | Crystal structure of the kelch domain of human KLHL20 in complex with DAPK1 peptide | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Death-associated protein kinase 1, ... | | Authors: | Chen, Z, Hozjan, V, Strain-Damerell, C, Williams, E, Wang, D, Cooper, C.D.O, Sanvitale, C.E, Fairhead, M, Carpenter, E.P, Pike, A.C.W, Krojer, T, Srikannathasan, V, Sorrell, F, Johansson, C, Mathea, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2018-06-28 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.086 Å) | | Cite: | Structural Basis for Recruitment of DAPK1 to the KLHL20 E3 Ligase.
Structure, 27, 2019
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6HP9
 | | Structure of the kinase domain of human DDR1 in complex with a 2-Amino-2,3-Dihydro-1H-Indene-5-Carboxamide-based inhibitor | | Descriptor: | (2~{R})-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1~{H}-indene-5-carboxamide, Epithelial discoidin domain-containing receptor 1 | | Authors: | Pinkas, D.M, Fox, A.E, 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: | 2018-09-19 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | 2-Amino-2,3-dihydro-1H-indene-5-carboxamide-Based Discoidin Domain Receptor 1 (DDR1) Inhibitors: Design, Synthesis, and in Vivo Antipancreatic Cancer Efficacy.
J.Med.Chem., 62, 2019
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6GRU
 | | Crystal structure of human NUDT5 | | Descriptor: | 1,2-ETHANEDIOL, ADP-sugar pyrophosphatase, CHLORIDE ION, ... | | Authors: | Dubianok, Y, Collins, P, Krojer, T, Fairhead, M, MacLean, E, Diaz Saez, L, Strain-Damerell, C, Elkins, J, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-06-12 | | Release date: | 2018-06-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Crystal structure of human NUDT5
To Be Published
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6HVD
 | | Human SLK bound to a maleimide inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione, STE20-like serine/threonine-protein kinase, ... | | Authors: | Sorrell, F.J, Berger, B.T, Salah, E, Serafim, R.A.M, Savitsky, P.A, Krojer, T, Bailey, H.J, Pinkas, D, Burgess-Brown, N.A, von Delft, F, Knapp, S, Arrowsmith, C, Bountra, C, Edwards, A.M, Elkins, J.M. | | Deposit date: | 2018-10-10 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Human SLK bound to a maleimide inhibitor
To Be Published
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6FCX
 | | Structure of human 5,10-methylenetetrahydrofolate reductase (MTHFR) | | Descriptor: | CITRIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, Methylenetetrahydrofolate reductase, ... | | Authors: | Kopec, J, Bezerra, G.A, Oberholzer, A.E, Rembeza, E, Sorrell, F.J, Chalk, R, Borkowska, O, Ellis, K, Kupinska, K, Krojer, T, Burgess-Brown, N, Von Delft, F, Arrowsmith, C, Edwards, A, Bountra, C, Froese, D.S, Baumgartner, M, Yue, W.W, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-12-21 | | Release date: | 2018-05-16 | | Last modified: | 2018-07-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for the regulation of human 5,10-methylenetetrahydrofolate reductase by phosphorylation and S-adenosylmethionine inhibition.
Nat Commun, 9, 2018
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6I8Y
 | | Crystal structure of Spindlin1 in complex with the Methyltransferase inhibitor A366 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 5'-methoxy-6'-[3-(pyrrolidin-1-yl)propoxy]spiro[cyclobutane-1,3'-indol]-2'-amine, ... | | Authors: | Srikannathasan, V, Johansson, C, Gileadi, C, Shrestha, L, Sorrell, F.J, Krojer, T, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T. | | Deposit date: | 2018-11-21 | | Release date: | 2018-12-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | A Chemical Probe for Tudor Domain Protein Spindlin1 to Investigate Chromatin Function.
J.Med.Chem., 62, 2019
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3DLZ
 | | Crystal structure of human haspin in complex with AMP | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE MONOPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Filippakopoulos, P, Eswaran, J, Keates, T, Burgess-Brown, N, Murray, J.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Wickstroem, M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-06-30 | | Release date: | 2008-07-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure and functional characterization of the atypical human kinase haspin.
Proc.Natl.Acad.Sci.USA, 106, 2009
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6EK6
 | | Crystal structure of KDM5B in complex with S49195a. | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Lysine-specific demethylase 5B,Lysine-specific demethylase 5B, ... | | Authors: | Srikannathasan, V, Szykowska, A, Newman, J.A, Ruda, G.F, Strain-Damerell, C, Burgess-Brown, N.A, Vazquez-Rodriguez, S, Wright, M, Brennan, P.E, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F. | | Deposit date: | 2017-09-25 | | Release date: | 2018-03-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structure of KDM5B in complex with S49195a.
To be published
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