6YTG
 
 | | CLK1 bound with beta-carboline KH-CARB13 (Cpd 3) | | Descriptor: | (4~{S})-7,8-bis(chloranyl)-9-methyl-1-oxidanylidene-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile, Dual specificity protein kinase CLK1 | | Authors: | Schroeder, M, Chaikuad, A, Huber, K, Bracher, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-24 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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4Q0N
 | | Crystal Structure of the fifth bromodomain of Human Poly-bromodomain containing protein 1 (PB1) in complex with a hydroxyphenyl-propenone ligand | | Descriptor: | (2E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)prop-2-en-1-one, 1,2-ETHANEDIOL, Protein polybromo-1 | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Martin, S, Monteiro, O, Fedorov, O, Chaikuad, A, Yue, W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-04-02 | | Release date: | 2014-05-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Crystal Structure of the fifth bromodomain of Human Poly-bromodomain containing protein 1 (PB1) in complex with a hydroxyphenyl-propenone ligand
To be Published
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7Z7E
 | | Crystal structure of p63 DNA binding domain in complex with inhibitory DARPin G4 | | Descriptor: | DARPIN, Isoform 4 of Tumor protein 63, ZINC ION | | Authors: | Strubel, A, Gebel, J, Chaikuad, A, Muenick, P, Doetsch, V. | | Deposit date: | 2022-03-15 | | Release date: | 2022-06-29 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Designed Ankyrin Repeat Proteins as a tool box for analyzing p63.
Cell Death Differ., 29, 2022
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7Z3X
 | | Crystal structure of FIR RRM1-2 Y115F mutant bound to FUSE ssDNA | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*TP*TP*T)-3'), DNA (5'-D(P*GP*TP*())-3'), ... | | Authors: | Ni, X, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-03-02 | | Release date: | 2022-11-09 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal structure of FIR RRM1-2 Y115F mutant bound to FUSE ssDNA
To Be Published
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4XVX
 | | Crystal structure of an acyl-ACP dehydrogenase | | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, Acyl-[acyl-carrier-protein] dehydrogenase MbtN, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, ... | | Authors: | Chai, A, Johnston, J.M, Bunker, R.D, Lott, J.S, Baker, E.N, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2015-01-28 | | Release date: | 2015-02-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A covalent adduct of MbtN, an acyl-ACP dehydrogenase from Mycobacterium tuberculosis, reveals an unusual acyl-binding pocket.
Acta Crystallogr.,Sect.D, 71, 2015
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8GQU
 | | AK-42 inhibitor binding human ClC-2 TMD | | Descriptor: | 2-[[2,6-bis(chloranyl)-3-phenylmethoxy-phenyl]amino]pyridine-3-carboxylic acid, Chloride channel protein 2 | | Authors: | Wang, L. | | Deposit date: | 2022-08-30 | | Release date: | 2023-07-05 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Cryo-EM structures of ClC-2 chloride channel reveal the blocking mechanism of its specific inhibitor AK-42.
Nat Commun, 14, 2023
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4DK7
 | | Crystal structure of LXR ligand binding domain in complex with full agonist 1 | | Descriptor: | ACETATE ION, CALCIUM ION, N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide, ... | | Authors: | Piper, D.E, Xu, H. | | Deposit date: | 2012-02-03 | | Release date: | 2012-03-21 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Discovery of a new binding mode for a series of liver X receptor agonists.
Bioorg.Med.Chem.Lett., 22, 2012
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4DK8
 | | Crystal structure of LXR ligand binding domain in complex with partial agonist 5 | | Descriptor: | ACETATE ION, CALCIUM ION, N-methyl-N-(4-{(1S)-2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)-1H-pyrrol-2-yl]ethyl}phenyl)benzenesulfonamide, ... | | Authors: | Piper, D.E, Kopecky, D.J, Xu, H. | | Deposit date: | 2012-02-03 | | Release date: | 2012-03-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Discovery of a new binding mode for a series of liver X receptor agonists.
Bioorg.Med.Chem.Lett., 22, 2012
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3H0A
 | | Crystal Structure of Peroxisome Proliferator-Activated Receptor Gamma (PPARg) and Retinoic Acid Receptor Alpha (RXRa) in Complex with 9-cis Retinoic Acid, Co-activator Peptide, and a Partial Agonist | | Descriptor: | 4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid, Nuclear receptor coactivator 1, Co-activator Peptide, ... | | Authors: | Wang, Z, Sudom, A, Walker, N.P. | | Deposit date: | 2009-04-08 | | Release date: | 2009-06-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of a PPARdelta agonist with partial agonistic activity on PPARgamma.
Bioorg.Med.Chem.Lett., 19, 2009
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3GZ9
 | | Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (PPARd) in Complex with a Full Agonist | | Descriptor: | (2,3-dimethyl-4-{[2-(prop-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}phenoxy)acetic acid, Peroxisome proliferator-activated receptor delta, heptyl beta-D-glucopyranoside | | Authors: | Wang, Z, Sudom, A, Walker, N.P. | | Deposit date: | 2009-04-06 | | Release date: | 2009-06-30 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of a PPARdelta agonist with partial agonistic activity on PPARgamma.
Bioorg.Med.Chem.Lett., 19, 2009
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7XJA
 | | TMD masked refine map of human ClC-2 | | Descriptor: | Chloride channel protein 2 | | Authors: | Wang, L. | | Deposit date: | 2022-04-15 | | Release date: | 2023-05-17 | | Last modified: | 2023-11-15 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Cryo-EM structures of ClC-2 chloride channel reveal the blocking mechanism of its specific inhibitor AK-42
Nat Commun, 14, 2023
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7XF5
 | | Full length human CLC-2 channel in apo state | | Descriptor: | Chloride channel protein 2 | | Authors: | Wang, L. | | Deposit date: | 2022-04-01 | | Release date: | 2023-05-03 | | Last modified: | 2023-11-15 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Cryo-EM structures of ClC-2 chloride channel reveal the blocking mechanism of its specific inhibitor AK-42
Nat Commun, 14, 2023
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4CKR
 | | Crystal structure of the human DDR1 kinase domain in complex with DDR1-IN-1 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-ethylpiperazin-1-yl)methyl]-n-{4-methyl-3-[(2-oxo-2,3-dihydro-1h-indol-5-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide, EPITHELIAL DISCOIDIN DOMAIN-CONTAINING RECEPTOR 1 | | Authors: | Canning, P, Elkins, J.M, Goubin, S, Mahajan, P, Krojer, T, Newman, J.A, Dixon-Clarke, S, Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | | Deposit date: | 2014-01-07 | | Release date: | 2014-01-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of a Potent and Selective Ddr1 Receptor Tyrosine Kinase Inhibitor.
Acs Chem.Biol., 8, 2013
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9GBE
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5TB6
 | | Structure of bromodomain of CREBBP with a pyrazolo[4,3-c]pyridin fragment | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one, CREB-binding protein | | Authors: | Filippakopoulos, P, Picaud, S, Knapp, S, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-11 | | Release date: | 2016-10-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening.
ACS Med Chem Lett, 7, 2016
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8AH9
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7ZEJ
 | | Crystal structure of the human MGC45594 gene product in complex with celecoxib. | | Descriptor: | 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Prostaglandin reductase 3 | | Authors: | Shafqat, N, Yue, W.W, Koekemoer, L, Niesen, F, Ugochukwu, E, Vollmar, M, Weigelt, J, Krojer, T, Pike, A, Chaikaud, A, Von Delft, F, Arrowsmith, C, Bountra, C, Edwards, A, Opperman, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-03-31 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Human prostaglandin/alkenal reductases: substrate specificities, inhibitor profiles, structural insights and subcellular localization suggest protective roles in inflammatory and oxidative stress conditions.
To Be Published
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7LQD
 | | Structure of Human MPS1 (TTK) covalently bound to RMS-07 inhibitor | | Descriptor: | 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, Dual specificity protein kinase TTK or monopolar spindle 1 kinase, GLYCEROL, ... | | Authors: | Santiago, A.S, dos Reis, C.V, Serafim, R.A.M, Massirer, K.B, Arruda, P, Edwards, A.M, Counago, R.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-02-13 | | Release date: | 2022-02-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Development of the First Covalent Monopolar Spindle Kinase 1 (MPS1/TTK) Inhibitor.
J.Med.Chem., 65, 2022
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7QHW
 | | TTBK1 kinase domain in complex with inhibitor 29 | | Descriptor: | GLYCEROL, SULFATE ION, Tau-tubulin kinase 1, ... | | Authors: | Nozal, V, Liehta, D. | | Deposit date: | 2021-12-14 | | Release date: | 2022-10-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | TDP-43 Modulation by Tau-Tubulin Kinase 1 Inhibitors: A New Avenue for Future Amyotrophic Lateral Sclerosis Therapy.
J.Med.Chem., 65, 2022
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5LUU
 | | Structure of the first bromodomain of BRD4 with a pyrazolo[4,3-c]pyridin fragment | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Knapp, S, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-11 | | Release date: | 2016-10-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening.
ACS Med Chem Lett, 7, 2016
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7OAM
 | | Kinase domain of MERTK in complex with compound 8 | | Descriptor: | 1,2-ETHANEDIOL, 2-[[2,5-bis(fluoranyl)phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide, Tyrosine-protein kinase Mer | | Authors: | Schroeder, M, Russ, N, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-04-19 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Design and Development of a Chemical Probe for Pseudokinase Ca 2+ /calmodulin-Dependent Ser/Thr Kinase.
J.Med.Chem., 64, 2021
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8WMF
 | | Structure of the SARS-CoV-2 EG.5.1 spike glycoprotein (closed-1 state) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Nomai, T, Anraku, Y, Kita, S, Hashiguchi, T, Maenaka, K. | | Deposit date: | 2023-10-03 | | Release date: | 2024-04-24 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (2.51 Å) | | Cite: | Virological characteristics of the SARS-CoV-2 Omicron EG.5.1 variant.
Microbiol Immunol, 68, 2024
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8WMD
 | | Structure of the SARS-CoV-2 EG.5.1 spike glycoprotein (closed-2 state) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Nomai, T, Anraku, Y, Kita, S, Hashiguchi, T, Maenaka, K. | | Deposit date: | 2023-10-03 | | Release date: | 2024-04-24 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (2.71 Å) | | Cite: | Virological characteristics of the SARS-CoV-2 Omicron EG.5.1 variant.
Microbiol Immunol, 68, 2024
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8WXL
 | | Structure of the SARS-CoV-2 BA.2.86 spike glycoprotein (closed state) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Yajima, H, Anraku, Y, Kita, S, Kimura, K, Maenaka, K, Hashiguchi, T. | | Deposit date: | 2023-10-30 | | Release date: | 2024-10-09 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (2.59 Å) | | Cite: | Structural basis for receptor-binding domain mobility of the spike in SARS-CoV-2 BA.2.86 and JN.1.
Nat Commun, 15, 2024
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6ATE
 | | SRC kinase bound to covalent inhibitor | | Descriptor: | N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Gurbani, D, Westover, K.D. | | Deposit date: | 2017-08-28 | | Release date: | 2019-02-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.402 Å) | | Cite: | Leveraging Compound Promiscuity to Identify Targetable Cysteines within the Kinome.
Cell Chem Biol, 26, 2019
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