8EX2
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3LM5
| Crystal Structure of human Serine/Threonine Kinase 17B (STK17B) in complex with Quercetin | Descriptor: | 3,5,7,3',4'-PENTAHYDROXYFLAVONE, Serine/threonine-protein kinase 17B | Authors: | Ugochukwu, E, Soundararajan, M, Rellos, P, Fedorov, O, Phillips, C, Wang, J, Hapka, E, Filippakopoulos, P, Chaikuad, A, Pike, A.C.W, Carpenter, L, Vollmar, M, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2010-01-29 | Release date: | 2010-03-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation. J.Med.Chem., 63, 2020
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6OX0
| SETD3 in Complex with an Actin Peptide with Sinefungin Replacing SAH as Cofactor | Descriptor: | 1,2-ETHANEDIOL, Actin Peptide, Histone-lysine N-methyltransferase setd3, ... | Authors: | Horton, J.R, Dai, S, Cheng, X. | Deposit date: | 2019-05-13 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.755 Å) | Cite: | Structural basis for the target specificity of actin histidine methyltransferase SETD3. Nat Commun, 10, 2019
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6OX3
| SETD3 in Complex with an Actin Peptide with His73 Replaced with Lysine | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Actin Peptide, ... | Authors: | Horton, J.R, Dai, S, Cheng, X. | Deposit date: | 2019-05-13 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.785 Å) | Cite: | Structural basis for the target specificity of actin histidine methyltransferase SETD3. Nat Commun, 10, 2019
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6OX4
| A SETD3 Mutant (N255A) in Complex with an Actin Peptide | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Actin Peptide, ... | Authors: | Horton, J.R, Dai, S, Cheng, X. | Deposit date: | 2019-05-13 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.294 Å) | Cite: | Structural basis for the target specificity of actin histidine methyltransferase SETD3. Nat Commun, 10, 2019
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6OX1
| SETD3 in Complex with an Actin Peptide with Target Histidine Partially Methylated | Descriptor: | 1,2-ETHANEDIOL, Actin, cytoplasmic 1, ... | Authors: | Horton, J.R, Dai, S, Cheng, X. | Deposit date: | 2019-05-13 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.949 Å) | Cite: | Structural basis for the target specificity of actin histidine methyltransferase SETD3. Nat Commun, 10, 2019
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6OX5
| A SETD3 Mutant (N255A) in Complex with an Actin Peptide with His73 Replaced with Lysine | Descriptor: | 1,2-ETHANEDIOL, Actin Peptide, Actin-histidine N-methyltransferase, ... | Authors: | Horton, J.R, Dai, S, Cheng, X. | Deposit date: | 2019-05-13 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.098 Å) | Cite: | Structural basis for the target specificity of actin histidine methyltransferase SETD3. Nat Commun, 10, 2019
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6OX2
| SETD3in Complex with an Actin Peptide with the Target Histidine Fully Methylated | Descriptor: | 1,2-ETHANEDIOL, Actin Peptide, GLYCEROL, ... | Authors: | Horton, J.R, Dai, S, Cheng, X. | Deposit date: | 2019-05-13 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.089 Å) | Cite: | Structural basis for the target specificity of actin histidine methyltransferase SETD3. Nat Commun, 10, 2019
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5TBP
| Crystal Structure of RXR-alpha ligand binding domain complexed with synthetic modulator K8003 | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Aleshin, A.E, Liddington, R.C, Su, Y, Zhang, X. | Deposit date: | 2016-09-12 | Release date: | 2017-08-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Modulation of nongenomic activation of PI3K signalling by tetramerization of N-terminally-cleaved RXR alpha. Nat Commun, 8, 2017
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4WIV
| Crystal Structure of the first bromodomain of human BRD4 in complex with a novel inhibitor UMB32 (N-TERT-BUTYL-2-[4-(3,5-DIMETHYL-1,2-OXAZOL-4-YL) PHENYL]IMIDAZO[1,2-A]PYRAZIN-3-AMINE) | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, GLYCEROL, ... | Authors: | Xu, X, Blacklow, S. | Deposit date: | 2014-09-26 | Release date: | 2014-10-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Biased multicomponent reactions to develop novel bromodomain inhibitors. J.Med.Chem., 57, 2014
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8BAY
| Crystal Structure of IDH1 variant R132C S280F in complex with NADPH, Ca2+ and 3-butyl-2-oxoglutarate | Descriptor: | (R)-3-butyl-2-oxopentanedioic acid, (S)-3-butyl-2-oxopentanedioic acid, CALCIUM ION, ... | Authors: | Rabe, P, Schofield, C.J, Reinbold, R, Brewitz, L. | Deposit date: | 2022-10-12 | Release date: | 2022-11-02 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Natural and synthetic 2-oxoglutarate derivatives are substrates for oncogenic variants of human isocitrate dehydrogenase 1 and 2. J.Biol.Chem., 299, 2023
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7UF8
| Structure of CtdP in complex with penicimutamide E and NADP+ | Descriptor: | 1,2-ETHANEDIOL, CtdP, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Rivera, S, Liu, Z, Newmister, S.A, Gao, X, Sherman, D.H. | Deposit date: | 2022-03-22 | Release date: | 2023-02-22 | Last modified: | 2023-04-19 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | An NmrA-like enzyme-catalysed redox-mediated Diels-Alder cycloaddition with anti-selectivity. Nat.Chem., 15, 2023
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8BA4
| Crystal structure of JAK2 JH2-V617F in complex with Bemcentinib | Descriptor: | 1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl)-~{N}3-[(7~{S})-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine, Tyrosine-protein kinase JAK2 | Authors: | Haikarainen, T, Silvennoinen, O. | Deposit date: | 2022-10-11 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of Novel Small Molecule Ligands for JAK2 Pseudokinase Domain. Pharmaceuticals, 16, 2023
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8BA3
| Crystal structure of JAK2 JH2 in complex with Bemcentinib | Descriptor: | 1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl)-~{N}3-[(7~{S})-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine, GLYCEROL, Tyrosine-protein kinase JAK2 | Authors: | Haikarainen, T, Silvennoinen, O. | Deposit date: | 2022-10-11 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Identification of Novel Small Molecule Ligands for JAK2 Pseudokinase Domain. Pharmaceuticals, 16, 2023
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8B99
| Crystal structure of JAK2 JH2-V617F in complex with JNJ-7706621 | Descriptor: | 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, GLYCEROL, Tyrosine-protein kinase JAK2 | Authors: | Haikarainen, T, Silvennoinen, O. | Deposit date: | 2022-10-05 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Identification of Novel Small Molecule Ligands for JAK2 Pseudokinase Domain. Pharmaceuticals, 16, 2023
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8B8U
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8B9H
| Crystal structure of JAK2 JH2 in complex with Z902-A3 | Descriptor: | 6-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-~{N}4-phenyl-1,3,5-triazine-2,4-diamine, GLYCEROL, Tyrosine-protein kinase JAK2 | Authors: | Haikarainen, T, Silvennoinen, O. | Deposit date: | 2022-10-06 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Identification of Novel Small Molecule Ligands for JAK2 Pseudokinase Domain. Pharmaceuticals, 16, 2023
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8B9E
| Crystal structure of JAK2 JH2-V617F in complex with Z902-A3 | Descriptor: | 6-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-~{N}4-phenyl-1,3,5-triazine-2,4-diamine, GLYCEROL, Tyrosine-protein kinase JAK2 | Authors: | Haikarainen, T, Silvennoinen, O. | Deposit date: | 2022-10-05 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Identification of Novel Small Molecule Ligands for JAK2 Pseudokinase Domain. Pharmaceuticals, 16, 2023
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8BAK
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8BAB
| Crystal structure of JAK2 JH2-V617F in complex with CB76 | Descriptor: | 6-[(1-methylimidazol-2-yl)sulfanylmethyl]-~{N}4-(3-methylphenyl)-1,3,5-triazine-2,4-diamine, GLYCEROL, Tyrosine-protein kinase JAK2 | Authors: | Haikarainen, T, Silvennoinen, O. | Deposit date: | 2022-10-11 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Identification of Novel Small Molecule Ligands for JAK2 Pseudokinase Domain. Pharmaceuticals, 16, 2023
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8B8N
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8BA2
| Crystal structure of JAK2 JH2-V617F in complex with Z902-A1 | Descriptor: | 6-[[(5-bromanylthiophen-2-yl)methyl-methyl-amino]methyl]-~{N}4-(4-methylphenyl)-1,3,5-triazine-2,4-diamine, ACETATE ION, GLYCEROL, ... | Authors: | Haikarainen, T, Silvennoinen, O. | Deposit date: | 2022-10-11 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Identification of Novel Small Molecule Ligands for JAK2 Pseudokinase Domain. Pharmaceuticals, 16, 2023
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5EHR
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5UHG
| Crystal structure of Mycobacterium tuberculosis transcription initiation complex in complex with D-AAP1 and Rifampin | Descriptor: | DNA (5'-D(*CP*AP*TP*CP*CP*GP*TP*GP*AP*GP*TP*CP*CP*AP*GP*G)-3'), DNA (5'-D(*TP*AP*TP*AP*AP*TP*GP*GP*GP*AP*GP*CP*TP*GP*TP*CP*AP*CP*GP*GP*AP*TP*G)-3'), DNA-directed RNA polymerase subunit alpha, ... | Authors: | Lin, W, Das, K, Feng, Y, Ebright, R.H. | Deposit date: | 2017-01-11 | Release date: | 2017-04-12 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (3.971 Å) | Cite: | Structural Basis of Mycobacterium tuberculosis Transcription and Transcription Inhibition. Mol. Cell, 66, 2017
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5UH6
| Crystal structure of Mycobacterium tuberculosis transcription initiation complex containing 2ntRNA in complex with Rifampin | Descriptor: | DNA (5'-D(*CP*AP*TP*CP*CP*GP*TP*GP*AP*GP*TP*CP*CP*AP*GP*G)-3'), DNA (5'-D(*TP*AP*TP*AP*AP*TP*GP*GP*GP*AP*GP*CP*TP*GP*TP*CP*AP*CP*GP*GP*AP*TP*G)-3'), DNA-directed RNA polymerase subunit alpha, ... | Authors: | Lin, W, Das, K, Feng, Y, Ebright, R.H. | Deposit date: | 2017-01-11 | Release date: | 2017-04-12 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (3.837 Å) | Cite: | Structural Basis of Mycobacterium tuberculosis Transcription and Transcription Inhibition. Mol. Cell, 66, 2017
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