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6T6F
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BU of 6t6f by Molmil
Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 8 (CS275)
Descriptor: 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]amino]pyrimidine-5-carboxamide, Calcium/calmodulin-dependent protein kinase type 1D
Authors:Sorrell, F, Kraemer, A, Butterworth, S, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2019-10-18
Release date:2020-01-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:CAMK1D bound to CS275
To Be Published
4UUC
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BU of 4uuc by Molmil
Crystal structure of human ASB11 ankyrin repeat domain
Descriptor: ANKYRIN REPEAT AND SOCS BOX PROTEIN 11
Authors:Pinkas, D.M, Sanvitale, C, Kragh Nielsen, T, Guo, K, Sorrell, F, Berridge, G, Ayinampudi, V, Wang, D, Newman, J.A, Tallant, C, Chaikuad, A, Canning, P, Kopec, J, Krojer, T, Vollmar, M, Allerston, C.K, Chalk, R, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Bullock, A.
Deposit date:2014-07-25
Release date:2014-08-06
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structure of Human Asb11 Ankyrin Repeat Domain
To be Published
6H00
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BU of 6h00 by Molmil
Crystal structure of human pyridoxine 5-phophate oxidase, R116Q variant
Descriptor: 1,2-ETHANEDIOL, FLAVIN MONONUCLEOTIDE, Pyridoxine-5'-phosphate oxidase, ...
Authors:Mackinnon, S, Wilson, M.P, Shrestha, L, Bezerra, G.A, Newman, J, Fox, N, Sorrell, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Clayton, P.T, Mills, P.B, Yue, W.W.
Deposit date:2018-07-05
Release date:2018-08-08
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Crystal structure of human pyridoxine 5-phophate oxidase, R116Q variant
To Be Published
5A6R
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BU of 5a6r by Molmil
Crystal structure of the BTB domain of human KCTD17
Descriptor: BTB/POZ DOMAIN-CONTAINING PROTEIN KCTD17
Authors:Pinkas, D.M, Sorrell, F, Sanvitale, C.E, Goubin, S, Williams, E, Newman, J.A, Pearce, N.M, Neshich, I, Pike, A.C.W, MacKenzie, A, Quigley, A, Faust, B, Carpenter, E.P, Tallant, C, Kopec, J, Chalk, R, Krojer, T, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.
Deposit date:2015-06-30
Release date:2015-11-04
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Structural complexity in the KCTD family of Cullin3-dependent E3 ubiquitin ligases.
Biochem. J., 474, 2017
6S1I
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BU of 6s1i by Molmil
Crystal Structure of DYRK1A with small molecule inhibitor
Descriptor: Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, TETRAETHYLENE GLYCOL, ...
Authors:Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M.
Deposit date:2019-06-18
Release date:2019-06-26
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Mining Public Domain Data to Develop Selective DYRK1A Inhibitors.
Acs Med.Chem.Lett., 11, 2020
6T28
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BU of 6t28 by Molmil
Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 19 (CS640)
Descriptor: 1,2-ETHANEDIOL, 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide, Calcium/calmodulin-dependent protein kinase type 1D, ...
Authors:Kraemer, A, Sorrell, F, Butterworth, S, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2019-10-08
Release date:2019-11-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery of Highly Selective Inhibitors of Calmodulin-Dependent Kinases That Restore Insulin Sensitivity in the Diet-Induced Obesityin VivoMouse Model.
J.Med.Chem., 63, 2020
6T29
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BU of 6t29 by Molmil
Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 18 (CS587)
Descriptor: 1,2-ETHANEDIOL, 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide, Calcium/calmodulin-dependent protein kinase type 1D, ...
Authors:Kraemer, A, Sorrell, F, Butterworth, S, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2019-10-08
Release date:2019-11-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.484 Å)
Cite:Discovery of Highly Selective Inhibitors of Calmodulin-Dependent Kinases That Restore Insulin Sensitivity in the Diet-Induced Obesityin VivoMouse Model.
J.Med.Chem., 63, 2020
4V24
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BU of 4v24 by Molmil
Sphingosine kinase 1 in complex with PF-543
Descriptor: ACETATE ION, SPHINGOSINE KINASE 1, {(2R)-1-[4-({3-METHYL-5-[(PHENYLSULFONYL)METHYL]PHENOXY}METHYL)BENZYL]PYRROLIDIN-2-YL}METHANOL
Authors:Elkins, J.M, Wang, J, Sorrell, F, Tallant, C, Wang, D, Shrestha, L, Bountra, C, von Delft, F, Knapp, S, Edwards, A.
Deposit date:2014-10-05
Release date:2014-10-15
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structure of Sphingosine Kinase 1 with Pf-543.
Acs Med.Chem.Lett., 5, 2014
4TLG
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BU of 4tlg by Molmil
Crystal structure of SEC14-like protein 4 (SEC14L4)
Descriptor: 1,2-ETHANEDIOL, SEC14-like protein 4, UNDECANOIC ACID
Authors:Vollmar, M, Kopec, J, Kiyani, W, Shrestha, L, Sorrell, F, Krojer, T, Williams, E, Burgess-Brown, N, von Delft, F, Arrowsmith, C, Edwards, A, Bountra, C, Yue, W.W.
Deposit date:2014-05-29
Release date:2014-07-02
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Crystal structure of SEC14-like protein 4 (SEC14L4)
To Be Published
5AIL
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BU of 5ail by Molmil
Human PARP9 2nd macrodomain
Descriptor: 1,2-ETHANEDIOL, PHOSPHATE ION, POLY [ADP-RIBOSE] POLYMERASE 9, ...
Authors:Sieg, C, Shrestha, L, Talon, R, Sorrell, F, Williams, E, von Delft, F, Bountra, C, Arrowsmith, C, Edwards, A.M, Knapp, S, Elkins, J.M.
Deposit date:2015-02-15
Release date:2015-02-25
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structure of Parp9 2Nd Macrodomain
To be Published
5NNG
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BU of 5nng by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated SRPK1 peptide (K585ac)
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, VAG(ALY)YS(ALY)EFFY
Authors:Filippakopoulos, P, Picaud, S, Newman, J, Sorrell, F, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Structural Genomics Consortium (SGC)
Deposit date:2017-04-08
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
6G0Q
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BU of 6g0q by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated GATA1 peptide (K312ac/K315ac)
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Erythroid transcription factor
Authors:Filippakopoulos, P, Picaud, S, Newman, J, Sorrell, F, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C.
Deposit date:2018-03-19
Release date:2018-11-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
6G0O
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BU of 6g0o by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated ATRX peptide (K1030ac/K1033ac)
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Transcriptional regulator ATRX
Authors:Filippakopoulos, P, Picaud, S, Newman, J, Sorrell, F, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C.
Deposit date:2018-03-19
Release date:2018-11-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
6G0P
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BU of 6g0p by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated E2F1 peptide (K117ac/K120ac)
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Transcription factor E2F1
Authors:Filippakopoulos, P, Picaud, S, Krojer, T, Sorrell, F, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C.
Deposit date:2018-03-19
Release date:2018-11-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
6GI6
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BU of 6gi6 by Molmil
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
6GIP
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BU of 6gip by Molmil
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
6GY5
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BU of 6gy5 by Molmil
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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