7AQB
 
 | | Crystal structure of human mitogen activated protein kinase 6 (MAPK6) | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, Mitogen-activated protein kinase 6 | | Authors: | Filippakopoulos, P, Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-10-20 | | Release date: | 2020-11-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal Structure and Inhibitor Identifications Reveal Targeting Opportunity for the Atypical MAPK Kinase ERK3.
Int J Mol Sci, 21, 2020
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8AZR
 | | KRAS in complex with precursor 1 | | Descriptor: | (4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | | Authors: | Boettcher, J, Herdeis, L. | | Deposit date: | 2022-09-06 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth.
Nature, 619, 2023
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8AZV
 | | KRAS in complex with BI-2865 | | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | | Authors: | Boettcher, J, Herdeis, L. | | Deposit date: | 2022-09-06 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth.
Nature, 619, 2023
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8AZX
 | | KRAS-G12C in complex with BI-2865 | | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | | Authors: | Boettcher, J, Herdeis, L. | | Deposit date: | 2022-09-06 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth.
Nature, 619, 2023
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6UVP
 | | BACE-1 in complex with compound #3 | | Descriptor: | Beta-secretase 1, GLYCEROL, N-{(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide, ... | | Authors: | Hendle, J, Timm, D.E. | | Deposit date: | 2019-11-04 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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6UW2
 | | Clotrimazole bound complex of Acanthamoeba castellanii CYP51 | | Descriptor: | 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, GUANIDINE, Obtusifoliol 14alphademethylase, ... | | Authors: | Sharma, V, Podust, L.M. | | Deposit date: | 2019-11-04 | | Release date: | 2020-10-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Domain-Swap Dimerization of Acanthamoeba castellanii CYP51 and a Unique Mechanism of Inactivation by Isavuconazole.
Mol.Pharmacol., 98, 2020
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8B00
 | | KRAS-G13D in complex with BI-2865 | | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | | Authors: | Boettcher, J, Herdeis, L. | | Deposit date: | 2022-09-06 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth.
Nature, 619, 2023
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6UWV
 | | BACE-1 in complex with compound #34 | | Descriptor: | (4aR,7aR)-7a-[(1R,2R)-2-(2-{[(1R,2R)-2-methylcyclopropyl]methoxy}propan-2-yl)cyclopropyl]-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Hendle, J, Stout, S.L. | | Deposit date: | 2019-11-05 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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6VDS
 | | Crystal Structure of Dehaloperoxidase B in Complex with cofactor Iron(III) Deuteroporphyrin IX and Substrate 4-bromo-ortho-cresol | | Descriptor: | 1,2-ETHANEDIOL, 4-bromo-2-methylphenol, Dehaloperoxidase B, ... | | Authors: | Ghiladi, R.A, de Serrano, V.S, McGuire, A, Malewschik, T. | | Deposit date: | 2019-12-27 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Nonnative Heme Incorporation into Multifunctional Globin Increases Peroxygenase Activity an Order and Magnitude Compared to Native Enzyme
To Be Published
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6IB2
 | | The structure of MKK7 in complex with the covalent 4-amino-pyrazolopyrimidine 4a | | Descriptor: | 1-[(3~{R})-3-[4-azanyl-3-[1-(4-ethanoylphenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7 | | Authors: | Wolle, P, Hardick, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2018-11-28 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Targeting the MKK7-JNK (Mitogen-Activated Protein Kinase Kinase 7-c-Jun N-Terminal Kinase) Pathway with Covalent Inhibitors.
J.Med.Chem., 62, 2019
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8A91
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4RFP
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5H1Z
 | | CYP153D17 from Sphingomonas sp. PAMC 26605 | | Descriptor: | DODECANE, PROTOPORPHYRIN IX CONTAINING FE, putative CYP alkane hydroxylase CYP153D17 | | Authors: | Lee, C.W, Lee, J.H. | | Deposit date: | 2016-10-13 | | Release date: | 2017-01-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Crystal Structure of a Putative Cytochrome P450 Alkane Hydroxylase (CYP153D17) from Sphingomonas sp. PAMC 26605 and Its Conformational Substrate Binding
Int J Mol Sci, 17, 2016
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5H28
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8AZZ
 | | KRAS-G12V in complex with BI-2865 | | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | | Authors: | Boettcher, J, Herdeis, L. | | Deposit date: | 2022-09-06 | | Release date: | 2023-06-21 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth.
Nature, 619, 2023
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8AA7
 | | Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme coordinated fragment | | Descriptor: | 2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole, Cytochrome P450 protein, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Snee, M, Katariya, M, Levy, C, Leys, D. | | Deposit date: | 2022-06-30 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme coordinated fragment
To Be Published
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7B34
 | | MST3 in complex with compound MRIA12 | | Descriptor: | 1,2-ETHANEDIOL, 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranyl-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | | Authors: | Tesch, R, Rak, M, Joerger, A.C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-28 | | Release date: | 2020-12-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors.
J.Med.Chem., 64, 2021
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8ABS
 | | Crystal structure of CYP109A2 from Bacillus megaterium bound with testosterone and putative ligand 4,6-dimethyloctanoic acid | | Descriptor: | (4~{S},6~{S})-4,6-dimethyloctanoic acid, Cytochrome P450, HEME B/C, ... | | Authors: | Jozwik, I.K, Rozeboom, H.J, Thunnissen, A.-M.W.H. | | Deposit date: | 2022-07-04 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Regio- and stereoselective steroid hydroxylation by CYP109A2 from Bacillus megaterium explored by X-ray crystallography and computational modeling.
Febs J., 290, 2023
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8ABR
 | | Crystal structure of CYP109A2 from Bacillus megaterium bound with putative ligands hexanoic acid and octanoic acid | | Descriptor: | Cytochrome P450, HEME B/C, HEXANOIC ACID, ... | | Authors: | Jozwik, I.K, Rozeboom, H.J, Thunnissen, A.-M.W.H. | | Deposit date: | 2022-07-04 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Regio- and stereoselective steroid hydroxylation by CYP109A2 from Bacillus megaterium explored by X-ray crystallography and computational modeling.
Febs J., 290, 2023
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8SO2
 | | Human CYP3A4 bound to a substrate | | Descriptor: | CAFFEINE, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2023-04-28 | | Release date: | 2023-08-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Interaction of CYP3A4 with caffeine: First insights into multiple substrate binding.
J.Biol.Chem., 299, 2023
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7AKG
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6I2C
 | | Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp182 and Fasudil | | Descriptor: | 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, beta-D-ribopyranose, ... | | Authors: | Mueller, J.M, Heine, A, Klebe, G. | | Deposit date: | 2018-11-01 | | Release date: | 2019-05-15 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
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4RA8
 | | Structure analysis of the Mip1a P8A mutant | | Descriptor: | C-C motif chemokine 3 | | Authors: | Liang, W.G, Ren, M, Guo, Q, Tang, W.J. | | Deposit date: | 2014-09-09 | | Release date: | 2014-09-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structures of human CCL18, CCL3, and CCL4 reveal molecular determinants for quaternary structures and sensitivity to insulin-degrading enzyme.
J.Mol.Biol., 427, 2015
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7AK3
 | | CLK1 bound with CAF052 | | Descriptor: | Dual specificity protein kinase CLK1, ~{N}-[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine | | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-09-29 | | Release date: | 2020-11-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure and Inhibitor Identifications Reveal Targeting Opportunity for the Atypical MAPK Kinase ERK3.
Int J Mol Sci, 21, 2020
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8SSQ
 | | ZnFs 3-11 of CCCTC-binding factor (CTCF) Complexed with 35mer DNA 35-4 | | Descriptor: | DNA (35-MER) Strand 2, DNA (35-MER) Strand I, SODIUM ION, ... | | Authors: | Horton, J.R, Yang, J, Cheng, X. | | Deposit date: | 2023-05-08 | | Release date: | 2023-08-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.12 Å) | | Cite: | Structures of CTCF-DNA complexes including all 11 zinc fingers.
Nucleic Acids Res., 51, 2023
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