4URA
 
 | | Crystal structure of human JMJD2A in complex with compound 14a | | Descriptor: | 1,2-ETHANEDIOL, 2-(2H-1,2,3-triazol-4-yl)pyridine-4-carboxylic acid, LYSINE-SPECIFIC DEMETHYLASE 4A, ... | | Authors: | Krojer, T, England, K.S, Vollmar, M, Crawley, L, Williams, E, Riesebos, E, Szykowska, A, Burgess-Brown, N, Oppermann, U, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2014-06-27 | | Release date: | 2015-06-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Optimisation of a triazolopyridine based histone demethylase inhibitor yields a potent and selective KDM2A (FBXL11) inhibitor.
Medchemcomm, 5, 2014
|
|
8BLU
 | | The PDZ domains of human SDCBP | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ALANINE, ... | | Authors: | Bradshaw, W.J, Katis, V.L, Daniel-Mozo, M, Bountra, C, von Delft, F, Brennan, P.E. | | Deposit date: | 2022-11-10 | | Release date: | 2022-11-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The PDZ domains of human SDCBP
To Be Published
|
|
8BNT
 | | The DH domain of ARHGEF2 bound to RhoA | | Descriptor: | DIMETHYL SULFOXIDE, FORMIC ACID, Rho guanine nucleotide exchange factor 2, ... | | Authors: | Bradshaw, W.J, Katis, V.L, Grosjean, H, Bountra, C, von Delft, F, Brennan, P.E. | | Deposit date: | 2022-11-25 | | Release date: | 2022-12-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The DH domain of ARHGEF2 bound to RhoA
To Be Published
|
|
8BLV
 | | The PDZ domains of human SDCBP with a bound SDC4 C-terminal peptide | | Descriptor: | 1,2-ETHANEDIOL, SULFATE ION, Syndecan-4, ... | | Authors: | Bradshaw, W.J, Katis, V.L, Daniel-Mozo, M, Bountra, C, von Delft, F, Brennan, P.E. | | Deposit date: | 2022-11-10 | | Release date: | 2022-12-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The PDZ domains of human SDCBP with a bound SDC4 C-terminal peptide
To Be Published
|
|
7R4N
 | | Structure of human hydroxyacid oxidase 1 bound with 5-bromo-N-methyl-1H-indazole-3-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 5-bromanyl-N-methyl-1H-indazole-3-carboxamide, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Mackinnon, S, Bezerra, G.A, Krojer, T, Bradley, A.R, Talon, R, Brandeo-Neto, J, Douangamath, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Brennan, P.E, Yue, W.W. | | Deposit date: | 2022-02-08 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure of human hydroxyacid oxidase 1 bound with 5-bromo-N-methyl-1H-indazole-3-carboxamide
To Be Published
|
|
7R4O
 | | Structure of human hydroxyacid oxidase 1 bound with 2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one | | Descriptor: | 2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1 | | Authors: | Mackinnon, S, Bezerra, G.A, Krojer, T, Bradley, A.R, Talon, R, Brandeo-Neto, J, Douangamath, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Brennan, P.E, Yue, W.W. | | Deposit date: | 2022-02-08 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure of human hydroxyacid oxidase 1 bound with 5-bromo-N-methyl-1H-indazole-3-carboxamide
To Be Published
|
|
7R4P
 | | Structure of human hydroxyacid oxidase 1 bound with 6-amino-1-benzyl-5-(methylamino)pyrimidine-2,4(1H,3H)-dione | | Descriptor: | 6-amino-1-benzyl-5-(methylamino)pyrimidine-2,4(1H,3H)-dione, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1 | | Authors: | Mackinnon, S, Bezerra, G.A, Krojer, T, Bradley, A.R, Talon, R, Brandeo-Neto, J, Douangamath, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Brennan, P.E, Yue, W.W. | | Deposit date: | 2022-02-09 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Structure of human hydroxyacid oxidase 1 bound with 5-bromo-N-methyl-1H-indazole-3-carboxamide
To Be Published
|
|
8PDJ
 | | The phosphatase and C2 domains of SHIP1 with covalent Z56948267 | | Descriptor: | 4-azanyl-3-fluoranyl-benzenethiol, DIMETHYL SULFOXIDE, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | | Authors: | Bradshaw, W.J, Moreira, T, Pascoa, T.C, Bountra, C, Chalk, R, von Delft, F, Brennan, P.E, Gileadi, O. | | Deposit date: | 2023-06-12 | | Release date: | 2023-06-28 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 32, 2024
|
|
8PDH
 | | The phosphatase and C2 domains of SHIP1 with covalent Z1742148362 | | Descriptor: | (5-phenyl-1,3,4-oxadiazol-2-yl)methanimine, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Bradshaw, W.J, Moreira, T, Pascoa, T.C, Bountra, C, Chalk, R, von Delft, F, Brennan, P.E, Gileadi, O. | | Deposit date: | 2023-06-12 | | Release date: | 2023-06-28 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 32, 2024
|
|
8PDG
 | | The phosphatase and C2 domains of SHIP1 with covalent Z2738285202 | | Descriptor: | DIMETHYL SULFOXIDE, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1, ~{N}-(8-chloranylquinolin-2-yl)propanamide | | Authors: | Bradshaw, W.J, Moreira, T, Scacioc, A, Bountra, C, Chalk, R, von Delft, F, Brennan, P.E, Gileadi, O. | | Deposit date: | 2023-06-12 | | Release date: | 2023-06-28 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 32, 2024
|
|
8PDI
 | | The phosphatase and C2 domains of SHIP1 with covalent Z1763271112 | | Descriptor: | (5-phenyl-1,3,4-thiadiazol-2-yl)methanimine, DIMETHYL SULFOXIDE, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | | Authors: | Bradshaw, W.J, Moreira, T, Pascoa, T.C, Bountra, C, Chalk, R, von Delft, F, Brennan, P.E, Gileadi, O. | | Deposit date: | 2023-06-12 | | Release date: | 2023-07-26 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 32, 2024
|
|
4XDL
 | | Crystal structure of human two pore domain potassium ion channel TREK2 (K2P10.1) in complex with a brominated fluoxetine derivative. | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 3-[2-bromanyl-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenyl-propan-1-amine, CADMIUM ION, ... | | Authors: | Mackenzie, A, Pike, A.C.W, Dong, Y.Y, Mukhopadhyay, S, Ruda, G.F, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Burgess-Brown, N.A, Carpenter, E.P, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-12-19 | | Release date: | 2015-03-18 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | K2P channel gating mechanisms revealed by structures of TREK-2 and a complex with Prozac.
Science, 347, 2015
|
|
5FZA
 | | Crystal structure of the catalytic domain of human JARID1B in complex with 3D fragment 2-piperidin-4-yloxy-5-(trifluoromethyl)pyridine (N10072a) (ligand modelled based on PANDDA event map) | | Descriptor: | 1,2-ETHANEDIOL, 2-piperidin-4-yloxy-5-(trifluoromethyl)pyridine, CHLORIDE ION, ... | | Authors: | Nowak, R, Krojer, T, Pearce, N, Johansson, C, Gileadi, C, Kupinska, K, Strain-Damerell, C, Szykowska, A, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | | Deposit date: | 2016-03-12 | | Release date: | 2016-03-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.099 Å) | | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with 3D Fragment 2-Piperidin-4-Yloxy-5-(Trifluoromethyl)Pyridine (N10072A) (Ligand Modelled Based on Pandda Event Map)
To be Published
|
|
5FZK
 | | Crystal structure of the catalytic domain of human JARID1B in complex with 3D fragment N,3-dimethyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-5- carboxamide (N10051a) (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Nowak, R, Krojer, T, Johansson, C, Gileadi, C, Kupinska, K, Strain-Damerell, C, Szykowska, A, Talon, R, Collins, P, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | | Deposit date: | 2016-03-14 | | Release date: | 2016-04-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with 3D Fragment N,3-Dimethyl-N-(Pyridin-3-Ylmethyl)-1,2-Oxazole-5-Carboxamide (N10051A) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening)
To be Published
|
|
8C7D
 | | Structure of the GEF Kalirin DH2 Domain | | Descriptor: | Kalirin | | Authors: | Callens, M.C, Thompson, A.P, Gray, J.L, Bountra, C, von Delft, F, Brennan, P.E. | | Deposit date: | 2023-01-14 | | Release date: | 2024-01-24 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structure-based alignment and analysis of RHO selectivity of RHO-DBL GTPase exchange factors
to be published
|
|
8CIS
 | | The FERM domain of human moesin with two bound peptides identified by phage display | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, C3P, ... | | Authors: | Bradshaw, W.J, Katis, V.L, Leisner, T.M, Fairhead, M, Bountra, C, von Delft, F, Pearce, K.H, Brennan, P.E. | | Deposit date: | 2023-02-10 | | Release date: | 2023-03-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Discovery of FERM domain protein-protein interaction inhibitors for MSN and CD44 as a potential therapeutic approach for Alzheimer's disease.
J.Biol.Chem., 299, 2023
|
|
8CIU
 | | The FERM domain of human moesin mutant H288A | | Descriptor: | Moesin | | Authors: | Bradshaw, W.J, Katis, V.L, Koekemoer, L, Bountra, C, von Delft, F, Brennan, P.E. | | Deposit date: | 2023-02-10 | | Release date: | 2023-03-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.393 Å) | | Cite: | Discovery of FERM domain protein-protein interaction inhibitors for MSN and CD44 as a potential therapeutic approach for Alzheimer's disease.
J.Biol.Chem., 299, 2023
|
|
8CIT
 | | The FERM domain of human moesin mutant L281R | | Descriptor: | Moesin | | Authors: | Bradshaw, W.J, Katis, V.L, Koekemoer, L, Bountra, C, von Delft, F, Brennan, P.E. | | Deposit date: | 2023-02-10 | | Release date: | 2023-03-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.536 Å) | | Cite: | Discovery of FERM domain protein-protein interaction inhibitors for MSN and CD44 as a potential therapeutic approach for Alzheimer's disease.
J.Biol.Chem., 299, 2023
|
|
8CIR
 | | The FERM domain of human moesin with a bound peptide identified by phage display | | Descriptor: | 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BROMIDE ION, ... | | Authors: | Bradshaw, W.J, Katis, V.L, Leisner, T.M, Fairhead, M, Bountra, C, von Delft, F, Pearce, K.H, Brennan, P.E. | | Deposit date: | 2023-02-10 | | Release date: | 2023-03-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of FERM domain protein-protein interaction inhibitors for MSN and CD44 as a potential therapeutic approach for Alzheimer's disease.
J.Biol.Chem., 299, 2023
|
|
6I8L
 | | Crystal structure of Spindlin1 in complex with the inhibitor TD001851a | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 5'-(cyclopropylmethoxy)-6'-[3-(1,3-dihydroisoindol-2-yl)propoxy]spiro[cyclopentane-1,3'-indole]-2'-amine, ... | | Authors: | Johansson, C, Fagan, V, Brennan, P.E, Sorrell, F.J, Krojer, T, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T. | | Deposit date: | 2018-11-20 | | Release date: | 2018-12-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | A Chemical Probe for Tudor Domain Protein Spindlin1 to Investigate Chromatin Function.
J.Med.Chem., 62, 2019
|
|
8OTV
 | | Crystal structure of NUDT14 complexed with novel compound | | Descriptor: | 1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | Authors: | Balikci, E, Feyerherm, C, Bradshaw, W, Seupel, R, Brennan, P.E, Bountra, C, von Delft, F, Huber, K, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-04-21 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Unexpected Noncovalent Off-Target Activity of Clinical BTK Inhibitors Leads to Discovery of a Dual NUDT5/14 Antagonist.
J.Med.Chem., 67, 2024
|
|
6J3O
 | | Crystal structure of the human PCAF bromodomain in complex with compound 12 | | Descriptor: | 3-methyl-2-[[(3~{R})-1-methylpiperidin-3-yl]amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one, Histone acetyltransferase KAT2B | | Authors: | Huang, L.Y, Li, H, Li, L.L, Niu, L, Seupel, R, Wu, C.Y, Li, G.B, Yu, Y.M, Brennan, P.E, Yang, S.Y. | | Deposit date: | 2019-01-05 | | Release date: | 2019-05-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Discovery of Pyrrolo[3,2- d]pyrimidin-4-one Derivatives as a New Class of Potent and Cell-Active Inhibitors of P300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 62, 2019
|
|
6I8B
 | | Crystal structure of Spindlin1 in complex with the inhibitor VinSpinIn | | Descriptor: | 2-[4-[2-[[2-[3-[2-azanyl-5-(cyclopropylmethoxy)-3,3-dimethyl-indol-6-yl]oxypropyl]-1,3-dihydroisoindol-5-yl]oxy]ethyl]-1,2,3-triazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone, DIMETHYL SULFOXIDE, GLYCINE, ... | | Authors: | Johansson, C, Fagan, V, Brennan, P.E, Sorrell, F.J, Krojer, T, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T. | | Deposit date: | 2018-11-19 | | Release date: | 2018-12-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | A Chemical Probe for Tudor Domain Protein Spindlin1 to Investigate Chromatin Function.
J.Med.Chem., 62, 2019
|
|
7AV8
 | | Crystal Structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group P21212 | | Descriptor: | PH-interacting protein | | Authors: | Krojer, T, Talon, R, Fairhead, M, Szykowska, A, Burgess-Brown, N.A, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-04 | | Release date: | 2021-01-13 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Crystal Structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group P21212
To Be Published
|
|
7BBO
 | | Crystal Structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group P212121 | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, PH-interacting protein | | Authors: | Krojer, T, Talon, R, Fairhead, M, Szykowska, A, Burgess-Brown, N.A, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-18 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Crystal Structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group P21212
To Be Published
|
|
