8VH9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vh9 by Molmil](/molmil-images/mine/8vh9) | Crystal Structure of Human IDH1 R132Q in complex with NADPH | Descriptor: | CITRIC ACID, GLYCEROL, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | Authors: | Mealka, M, Sohl, C.D, Huxford, T. | Deposit date: | 2023-12-31 | Release date: | 2024-04-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Active site remodeling in tumor-relevant IDH1 mutants drives distinct kinetic features and potential resistance mechanisms. Nat Commun, 15, 2024
|
|
8VHD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vhd by Molmil](/molmil-images/mine/8vhd) | Crystal Structure of Human IDH1 R132Q in complex with NADPH and Isocitrate | Descriptor: | CALCIUM ION, GLYCEROL, IODIDE ION, ... | Authors: | Mealka, M, Sohl, C.D, Huxford, T. | Deposit date: | 2023-12-31 | Release date: | 2024-04-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Active site remodeling in tumor-relevant IDH1 mutants drives distinct kinetic features and potential resistance mechanisms. Nat Commun, 15, 2024
|
|
8YZ7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8yz7 by Molmil](/molmil-images/mine/8yz7) | |
8VHA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vha by Molmil](/molmil-images/mine/8vha) | Crystal Structure of Human IDH1 R132Q in complex with NADPH and Alpha-Ketoglutarate | Descriptor: | (3~{S})-3-[(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4~{H}-pyridin-4-yl]-2-oxidanylidene-pentanedioic acid, 2-OXOGLUTARIC ACID, CALCIUM ION, ... | Authors: | Mealka, M, Sohl, C.D, Huxford, T. | Deposit date: | 2023-12-31 | Release date: | 2024-04-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Active site remodeling in tumor-relevant IDH1 mutants drives distinct kinetic features and potential resistance mechanisms. Nat Commun, 15, 2024
|
|
8VHC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vhc by Molmil](/molmil-images/mine/8vhc) | Crystal Structure of Human IDH1 R132Q in complex with NADPH | Descriptor: | GLYCEROL, Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Mealka, M, Sohl, C.D, Huxford, T. | Deposit date: | 2023-12-31 | Release date: | 2024-04-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Active site remodeling in tumor-relevant IDH1 mutants drives distinct kinetic features and potential resistance mechanisms. Nat Commun, 15, 2024
|
|
8OL9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ol9 by Molmil](/molmil-images/mine/8ol9) | |
4ZN9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zn9 by Molmil](/molmil-images/mine/4zn9) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with Oxabicyclic Heptene Sulfonate (OBHS) | Descriptor: | Estrogen receptor, Nuclear receptor-interacting peptide, cyclohexa-2,5-dien-1-yl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-05-04 | Release date: | 2015-09-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.215 Å) | Cite: | Development of selective estrogen receptor modulator (SERM)-like activity through an indirect mechanism of estrogen receptor antagonism: defining the binding mode of 7-oxabicyclo[2.2.1]hept-5-ene scaffold core ligands. Chemmedchem, 7, 2012
|
|
7ZMZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7zmz by Molmil](/molmil-images/mine/7zmz) | Engineered Interleukin 2 bound to CD25 receptor | Descriptor: | Interleukin-2, Interleukin-2 receptor subunit alpha | Authors: | Fyfe, P.K, Moraga, I, Gaggero, S, Mitra, S. | Deposit date: | 2022-04-20 | Release date: | 2022-12-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | IL-2 is inactivated by the acidic pH environment of tumors enabling engineering of a pH-selective mutein. Sci Immunol, 7, 2022
|
|
4XI3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4xi3 by Molmil](/molmil-images/mine/4xi3) | Estrogen Receptor Alpha Ligand Binding Domain in Complex with Bazedoxifene | Descriptor: | Bazedoxifene, Estrogen receptor | Authors: | Fanning, S.W, Mayne, C.G, Toy, W, Carlson, K, Greene, B, Nowak, J, Walter, R, Panchamukhi, S, Tajhorshid, E, Nettles, K.W, Chandarlapaty, S, Katzenellenbogen, J, Greene, G.L. | Deposit date: | 2015-01-06 | Release date: | 2016-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.491 Å) | Cite: | The SERM/SERD bazedoxifene disrupts ESR1 helix 12 to overcome acquired hormone resistance in breast cancer cells. Elife, 7, 2018
|
|
8SAI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8sai by Molmil](/molmil-images/mine/8sai) | Cryo-EM structure of GPR34-Gi complex | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | Authors: | Yong, X.H, Zhao, C, Yan, W, Shao, Z.H. | Deposit date: | 2023-04-01 | Release date: | 2023-10-04 | Method: | ELECTRON MICROSCOPY (3.27 Å) | Cite: | Cryo-EM structures of human GPR34 enable the identification of selective antagonists. Proc.Natl.Acad.Sci.USA, 120, 2023
|
|
8DXS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dxs by Molmil](/molmil-images/mine/8dxs) | |
8DW9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dw9 by Molmil](/molmil-images/mine/8dw9) | |
8DWA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dwa by Molmil](/molmil-images/mine/8dwa) | |
6GMZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gmz by Molmil](/molmil-images/mine/6gmz) | |
8FP1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fp1 by Molmil](/molmil-images/mine/8fp1) | PKCeta kinase domain in complex with compound 2 | Descriptor: | (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, Protein kinase C eta type | Authors: | Johnson, E. | Deposit date: | 2023-01-03 | Release date: | 2023-04-05 | Last modified: | 2023-04-26 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1. J.Med.Chem., 66, 2023
|
|
8FJZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fjz by Molmil](/molmil-images/mine/8fjz) | Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(3R,5S)-3-Amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile | Descriptor: | (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1 | Authors: | McTigue, M, Johnson, E, Cronin, C. | Deposit date: | 2022-12-20 | Release date: | 2023-04-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.897 Å) | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1. J.Med.Chem., 66, 2023
|
|
8FP3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fp3 by Molmil](/molmil-images/mine/8fp3) | PKCeta kinase domain in complex with compound 11 | Descriptor: | (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Protein kinase C eta type | Authors: | Johnson, E. | Deposit date: | 2023-01-03 | Release date: | 2023-04-05 | Last modified: | 2023-04-26 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1. J.Med.Chem., 66, 2023
|
|
8FH4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fh4 by Molmil](/molmil-images/mine/8fh4) | Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undec-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile | Descriptor: | (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1, SULFATE ION | Authors: | McTigue, M, Johnson, E, Cronin, C. | Deposit date: | 2022-12-13 | Release date: | 2023-04-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.827 Å) | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1. J.Med.Chem., 66, 2023
|
|
8FKO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fko by Molmil](/molmil-images/mine/8fko) | Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(2S,5R)-5-Amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile | Descriptor: | (3P)-3-{4-[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1 | Authors: | McTigue, M, Johnson, E, Cronin, C. | Deposit date: | 2022-12-21 | Release date: | 2023-04-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.104 Å) | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1. J.Med.Chem., 66, 2023
|
|
5HG7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5hg7 by Molmil](/molmil-images/mine/5hg7) | EGFR (L858R, T790M, V948R) in complex with 1-{(3R,4R)-3-[5-Chloro-2-(1-methyl-1H-pyrazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl]-4-methoxy-pyrrolidin-1-yl}propenone (PF-06459988) | Descriptor: | 1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}propan-1-one, Epidermal growth factor receptor, SULFATE ION | Authors: | Gajiwala, K.S. | Deposit date: | 2016-01-08 | Release date: | 2016-01-27 | Last modified: | 2016-03-23 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants. J.Med.Chem., 59, 2016
|
|
5HG5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5hg5 by Molmil](/molmil-images/mine/5hg5) | EGFR (L858R, T790M, V948R) in complex with N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide | Descriptor: | Epidermal growth factor receptor, GLYCEROL, N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide, ... | Authors: | Gajiwala, K.S. | Deposit date: | 2016-01-08 | Release date: | 2016-02-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants. J.Med.Chem., 59, 2016
|
|
7AHU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ahu by Molmil](/molmil-images/mine/7ahu) | Anti-FX Fab of mim8 in complex with human FXa | Descriptor: | Anti-FX Fab of mim8 heavy chain, Anti-FX Fab of mim8 light chain, CALCIUM ION, ... | Authors: | Johansson, E. | Deposit date: | 2020-09-25 | Release date: | 2021-07-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A factor VIIIa-mimetic bispecific antibody, Mim8, ameliorates bleeding upon severe vascular challenge in hemophilia A mice. Blood, 138, 2021
|
|
7AHV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ahv by Molmil](/molmil-images/mine/7ahv) | Anti-FIXa Fab of mim8 in complex with human FIXa | Descriptor: | CALCIUM ION, Coagulation factor IX, L-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino}-1-[(1S)-2-chloro-1-hydroxyethyl]butyl}glycinamide, ... | Authors: | Johansson, E. | Deposit date: | 2020-09-25 | Release date: | 2021-07-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.11 Å) | Cite: | A factor VIIIa-mimetic bispecific antibody, Mim8, ameliorates bleeding upon severe vascular challenge in hemophilia A mice. Blood, 138, 2021
|
|
8SLN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8sln by Molmil](/molmil-images/mine/8sln) | |
8SLM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8slm by Molmil](/molmil-images/mine/8slm) | Crystal structure of Deinococcus geothermalis PprI | Descriptor: | MANGANESE (II) ION, SULFATE ION, Zn dependent hydrolase fused to HTH domain, ... | Authors: | Zhao, Y, Lu, H. | Deposit date: | 2023-04-23 | Release date: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | The Deinococcus protease PprI senses DNA damage by directly interacting with single-stranded DNA. Nat Commun, 15, 2024
|
|