8SDD
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![BU of 8sdd by Molmil](/molmil-images/mine/8sdd) | Crystal structure of fluoroacetate dehalogenase Daro3835 H274N mutant with D107-glycolyl intermediate | Descriptor: | Alpha/beta hydrolase fold protein | Authors: | Stogios, P.J, Skarina, T, Khusnutdinova, A, Iakounine, A, Savchenko, A. | Deposit date: | 2023-04-06 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural insights into hydrolytic defluorination of difluoroacetate by microbial fluoroacetate dehalogenases. Febs J., 290, 2023
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8PQE
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![BU of 8pqe by Molmil](/molmil-images/mine/8pqe) | c-KIT kinase domain in complex with avapritinib derivative 11 | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, CHLORIDE ION, ... | Authors: | Teuber, A, Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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8PQJ
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![BU of 8pqj by Molmil](/molmil-images/mine/8pqj) | PDGFRA wild-type kinase domain | Descriptor: | Platelet-derived growth factor receptor alpha | Authors: | Teuber, A, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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8PQC
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![BU of 8pqc by Molmil](/molmil-images/mine/8pqc) | c-KIT kinase domain in complex with avapritinib derivative 9 | Descriptor: | (1~{S})-~{N}-ethyl-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine, Mast/stem cell growth factor receptor Kit | Authors: | Teuber, A, Kleinboelting, S.B, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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8PQH
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![BU of 8pqh by Molmil](/molmil-images/mine/8pqh) | PDGFRA T674I mutant kinase domain in complex with avapritinib | Descriptor: | (1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine, DI(HYDROXYETHYL)ETHER, Platelet-derived growth factor receptor alpha | Authors: | Teuber, A, Kleinboelting, S, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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8PQI
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![BU of 8pqi by Molmil](/molmil-images/mine/8pqi) | PDGFRA T674I mutant kinase domain in complex with avapritinib derivative 9 | Descriptor: | (1~{S})-~{N}-ethyl-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine, DI(HYDROXYETHYL)ETHER, Platelet-derived growth factor receptor alpha | Authors: | Teuber, A, Kleinboelting, S, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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8PQ9
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![BU of 8pq9 by Molmil](/molmil-images/mine/8pq9) | c-KIT kinase domain in complex with avapritinib | Descriptor: | (1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine, Mast/stem cell growth factor receptor Kit, SULFATE ION | Authors: | Teuber, A, Kleinboelting, S, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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8PQA
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![BU of 8pqa by Molmil](/molmil-images/mine/8pqa) | c-KIT kinase domain in complex with avapritinib derivative 4 | Descriptor: | 6-(1-methylpyrazol-4-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazine, Mast/stem cell growth factor receptor Kit | Authors: | Teuber, A, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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8PQF
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![BU of 8pqf by Molmil](/molmil-images/mine/8pqf) | c-KIT kinase domain in complex with avapritinib derivative 12 | Descriptor: | Mast/stem cell growth factor receptor Kit, methyl ~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]carbamate | Authors: | Teuber, A, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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8PQG
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![BU of 8pqg by Molmil](/molmil-images/mine/8pqg) | c-KIT T670I mutated kinase domain in complex with avapritinib | Descriptor: | (1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine, Mast/stem cell growth factor receptor Kit | Authors: | Teuber, A, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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8PQB
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![BU of 8pqb by Molmil](/molmil-images/mine/8pqb) | c-KIT kinase domain in complex with avapritinib derivative 8 | Descriptor: | (1~{S})-1-(4-fluorophenyl)-~{N},~{N}-dimethyl-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine, Mast/stem cell growth factor receptor Kit | Authors: | Teuber, A, Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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8PQK
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![BU of 8pqk by Molmil](/molmil-images/mine/8pqk) | |
8PQD
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![BU of 8pqd by Molmil](/molmil-images/mine/8pqd) | c-KIT kinase domain in complex with avapritinib derivative 10 | Descriptor: | Mast/stem cell growth factor receptor Kit, ~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]ethanamide | Authors: | Teuber, A, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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7ZYN
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![BU of 7zyn by Molmil](/molmil-images/mine/7zyn) | Crystal Structure of EGFR-T790M/C797S in Complex with WZ4002 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide | Authors: | Niggenaber, J, Kleinboelting, S, Mueller, M.P, Rauh, D. | Deposit date: | 2022-05-25 | Release date: | 2023-05-03 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Addressing the Osimertinib Resistance Mutation EGFR-L858R/C797S with Reversible Aminopyrimidines. Acs Med.Chem.Lett., 14, 2023
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7ZYM
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![BU of 7zym by Molmil](/molmil-images/mine/7zym) | Crystal Structure of EGFR-T790M/C797S in Complex with Brigatinib | Descriptor: | 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine, Epidermal growth factor receptor | Authors: | Niggenaber, J, Kleinboelting, S, Mueller, M.P, Rauh, D. | Deposit date: | 2022-05-25 | Release date: | 2023-05-03 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Addressing the Osimertinib Resistance Mutation EGFR-L858R/C797S with Reversible Aminopyrimidines. Acs Med.Chem.Lett., 14, 2023
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7ZYP
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![BU of 7zyp by Molmil](/molmil-images/mine/7zyp) | Crystal Structure of EGFR-T790M/C797S in Complex with Reversible Aminopyrimidine 9 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, propan-2-yl 2-[[4-(4-azanylpiperidin-1-yl)-2-methoxy-phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | Authors: | Niggenaber, J, Kleinboelting, S, Mueller, M.P, Rauh, D. | Deposit date: | 2022-05-25 | Release date: | 2023-05-03 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Addressing the Osimertinib Resistance Mutation EGFR-L858R/C797S with Reversible Aminopyrimidines. Acs Med.Chem.Lett., 14, 2023
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7ZYQ
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![BU of 7zyq by Molmil](/molmil-images/mine/7zyq) | Crystal Structure of EGFR-T790M/V948R in Complex with Reversible Aminopyrimidine 13 | Descriptor: | CHLORIDE ION, Epidermal growth factor receptor, SODIUM ION, ... | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2022-05-25 | Release date: | 2023-05-03 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Addressing the Osimertinib Resistance Mutation EGFR-L858R/C797S with Reversible Aminopyrimidines. Acs Med.Chem.Lett., 14, 2023
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5EN6
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![BU of 5en6 by Molmil](/molmil-images/mine/5en6) | |
5EN7
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![BU of 5en7 by Molmil](/molmil-images/mine/5en7) | |
5EN8
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![BU of 5en8 by Molmil](/molmil-images/mine/5en8) | |
6OZ1
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![BU of 6oz1 by Molmil](/molmil-images/mine/6oz1) | Crystal structure of the adenylation (A) domain of the carboxylate reductase (CAR) GR01_22995 from Mycobacterium chelonae | Descriptor: | ADENOSINE MONOPHOSPHATE, CHLORIDE ION, GLYCEROL, ... | Authors: | Stogios, P.J, Evdokimova, E, Di Leo, R, Fedorchuk, T, Khusnutdinova, A, Yakunin, A.F, Savchenko, A. | Deposit date: | 2019-05-15 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | One-Pot Biocatalytic Transformation of Adipic Acid to 6-Aminocaproic Acid and 1,6-Hexamethylenediamine Using Carboxylic Acid Reductases and Transaminases. J.Am.Chem.Soc., 142, 2020
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1JC7
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![BU of 1jc7 by Molmil](/molmil-images/mine/1jc7) | |
3O70
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![BU of 3o70 by Molmil](/molmil-images/mine/3o70) | PHD-type zinc finger of human PHD finger protein 13 | Descriptor: | GLYCEROL, PHD finger protein 13, ZINC ION | Authors: | Lam, R, Bian, C.B, Xu, C, Kania, J, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2010-07-29 | Release date: | 2010-09-29 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | PHF13 is a molecular reader and transcriptional co-regulator of H3K4me2/3. Elife, 5, 2016
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3O7A
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![BU of 3o7a by Molmil](/molmil-images/mine/3o7a) | Crystal structure of PHF13 in complex with H3K4me3 | Descriptor: | GLYCEROL, H3K4ME3 HISTONE 11MER-PEPTIDE, PHD finger protein 13 variant, ... | Authors: | Bian, C.B, Lam, R, Xu, C, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A.M, Bochkarev, A, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2010-07-30 | Release date: | 2010-10-06 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | PHF13 is a molecular reader and transcriptional co-regulator of H3K4me2/3. Elife, 5, 2016
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1JB3
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![BU of 1jb3 by Molmil](/molmil-images/mine/1jb3) | |