8FKO
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![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
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8FP1
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![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
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6WX7
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![BU of 6wx7 by Molmil](/molmil-images/mine/6wx7) | SOX2 bound to Importin-alpha 2 | Descriptor: | Importin subunit alpha-1, Transcription factor SOX-2 | Authors: | Bikshapathi, J, Stewart, M, Forwood, J.K, Aragao, D, Roman, N. | Deposit date: | 2020-05-09 | Release date: | 2020-10-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural basis for nuclear import selectivity of pioneer transcription factor SOX2. Nat Commun, 12, 2021
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6WX8
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![BU of 6wx8 by Molmil](/molmil-images/mine/6wx8) | SOX2 bound to Importin-alpha 3 | Descriptor: | Importin subunit alpha-3, SULFATE ION, Transcription factor SOX-2 | Authors: | Bikshapathi, J, Stewart, M, Forwood, J.K, Aragao, D, Roman, N. | Deposit date: | 2020-05-10 | Release date: | 2020-10-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis for nuclear import selectivity of pioneer transcription factor SOX2. Nat Commun, 12, 2021
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6WX9
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![BU of 6wx9 by Molmil](/molmil-images/mine/6wx9) | SOX2 bound to Importin-alpha 5 | Descriptor: | Importin subunit alpha-5, Transcription factor SOX-2 | Authors: | Bikshapathi, J, Stewart, M, Forwood, J.K, Aragao, D, Roman, N. | Deposit date: | 2020-05-10 | Release date: | 2020-10-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural basis for nuclear import selectivity of pioneer transcription factor SOX2. Nat Commun, 12, 2021
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4W2R
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![BU of 4w2r by Molmil](/molmil-images/mine/4w2r) | Structure of Hs/AcPRC2 in complex with 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one | Descriptor: | 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of zeste 2 polycomb repressive complex 2 subunit, Polycomb protein EED, ... | Authors: | Gajiwala, K.S, Brooun, A, Liu, W, Deng, Y, Stewart, A.E. | Deposit date: | 2017-09-25 | Release date: | 2017-12-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497). J. Med. Chem., 61, 2018
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5FLF
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![BU of 5flf by Molmil](/molmil-images/mine/5flf) | DISEASE LINKED MUTATION IN FGFR | Descriptor: | ACETATE ION, CHLORIDE ION, FIBROBLAST GROWTH FACTOR RECEPTOR 1, ... | Authors: | Thiyagarajan, N, Bunney, T.D, Katan, M. | Deposit date: | 2015-10-26 | Release date: | 2016-03-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Landscape of Activating Cancer Mutations in Fgfr Kinases and Their Differential Responses to Inhibitors in Clinical Use. Oncotarget, 7, 2016
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5EW8
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![BU of 5ew8 by Molmil](/molmil-images/mine/5ew8) | FIBROBLAST GROWTH FACTOR RECEPTOR 1 IN COMPLEX WITH JNJ-4275693 | Descriptor: | Fibroblast growth factor receptor 1, SULFATE ION, ~{N}'-(3,5-dimethoxyphenyl)-~{N}'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-~{N}-propan-2-yl-ethane-1,2-diamine | Authors: | Ogg, D, Breed, J. | Deposit date: | 2015-11-20 | Release date: | 2016-03-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Landscape of activating cancer mutations in FGFR kinases and their differential responses to inhibitors in clinical use. Oncotarget, 7, 2016
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4CCU
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![BU of 4ccu by Molmil](/molmil-images/mine/4ccu) | Structure of the Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy) pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol | Descriptor: | 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol, ALK TYROSINE KINASE RECEPTOR | Authors: | McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A. | Deposit date: | 2013-10-28 | Release date: | 2014-01-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib. J.Med.Chem., 57, 2014
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4CCB
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![BU of 4ccb by Molmil](/molmil-images/mine/4ccb) | Structure of the Human Anaplastic Lymphoma Kinase in Complex with 3-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)-5-(5-methyl-1H- pyrazol-4-yl)pyridin-2-amine | Descriptor: | 3-[(1R)-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine, ALK TYROSINE KINASE RECEPTOR | Authors: | McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A. | Deposit date: | 2013-10-21 | Release date: | 2014-01-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib. J.Med.Chem., 57, 2014
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4CD0
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![BU of 4cd0 by Molmil](/molmil-images/mine/4cd0) | Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2- yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propane-1,2-diol | Descriptor: | (2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol, ALK TYROSINE KINASE RECEPTOR | Authors: | McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A. | Deposit date: | 2013-10-29 | Release date: | 2014-01-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib. J.Med.Chem., 57, 2014
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6S0P
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6SBP
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6S7E
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![BU of 6s7e by Molmil](/molmil-images/mine/6s7e) | Plant Cysteine Oxidase PCO4 from Arabidopsis thaliana (using PEG 3350 and NaF as precipitants) | Descriptor: | FE (III) ION, Plant cysteine oxidase 4 | Authors: | White, M.D, Levy, C.W, Flashman, E, McDonough, M.A. | Deposit date: | 2019-07-04 | Release date: | 2020-07-22 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Structures of Arabidopsis thaliana oxygen-sensing plant cysteine oxidases 4 and 5 enable targeted manipulation of their activity. Proc.Natl.Acad.Sci.USA, 117, 2020
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4AYW
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![BU of 4ayw by Molmil](/molmil-images/mine/4ayw) | STRUCTURE OF THE HUMAN MITOCHONDRIAL ABC TRANSPORTER, ABCB10 (PLATE FORM) | Descriptor: | ATP-BINDING CASSETTE SUB-FAMILY B MEMBER 10, CHOLESTEROL HEMISUCCINATE, DODECYL-BETA-D-MALTOSIDE, ... | Authors: | Pike, A.C.W, Shintre, C.A, Li, Q, Kim, J, von Delft, F, Barr, A.J, Das, S, Chaikuad, A, Xia, X, Quigley, A, Dong, Y, Dong, L, Krojer, T, Vollmar, M, Muniz, J.R.C, Bray, J.E, Berridge, G, Chalk, R, Gileadi, O, Burgess-Brown, N, Shrestha, L, Goubin, S, Yang, J, Mahajan, P, Mukhopadhyay, S, Bullock, A.N, Arrowsmith, C.H, Weigelt, J, Bountra, C, Edwards, A.M, Carpenter, E.P. | Deposit date: | 2012-06-22 | Release date: | 2012-07-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structures of Abcb10, a Human ATP-Binding Cassette Transporter in Apo- and Nucleotide-Bound States Proc.Natl.Acad.Sci.USA, 110, 2013
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8B7P
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![BU of 8b7p by Molmil](/molmil-images/mine/8b7p) | Crystal structure of an AA9 LPMO from Aspergillus nidulans, AnLPMOC | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COPPER (II) ION, Endo-beta-1,4-glucanase D | Authors: | Males, A, Rafael Fanchini Terrasan, C, Davies, G.J, Walton, P.H. | Deposit date: | 2022-09-30 | Release date: | 2023-10-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Characterisation of lytic polysaccharide monooxygenases from Aspergillus nidulans To Be Published
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5FV2
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![BU of 5fv2 by Molmil](/molmil-images/mine/5fv2) | Crystal structure of hVEGF in complex with VH domain antibody | Descriptor: | VASCULAR ENDOTHELIAL GROWTH FACTOR, VH DOMAIN ANTIBODY | Authors: | Chung, C, Batuwangala, T. | Deposit date: | 2016-02-02 | Release date: | 2016-02-17 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (3.45 Å) | Cite: | Novel Interaction Mechanism of a Domain Antibody Based Inhibitor of Human Vascular Endothelial Growth Factor with Greater Potency Than Ranibizumab and Bevacizumab and Improved Capacity Over Aflibercept. J.Biol.Chem., 291, 2016
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3LZ6
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![BU of 3lz6 by Molmil](/molmil-images/mine/3lz6) | Guinea Pig 11beta hydroxysteroid dehydrogenase with PF-877423 | Descriptor: | Corticosteroid 11-beta-dehydrogenase isozyme 1, N-adamantan-2-yl-1-ethyl-D-prolinamide, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Pauly, T.A. | Deposit date: | 2010-03-01 | Release date: | 2011-05-04 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | The development and SAR of pyrrolidine carboxamide 11beta-HSD1 inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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5FV1
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![BU of 5fv1 by Molmil](/molmil-images/mine/5fv1) | Crystal structure of hVEGF in complex with VK domain antibody | Descriptor: | VASCULAR ENDOTHELIAL GROWTH FACTOR A, VK DOMAIN ANTIBODY | Authors: | Chung, C, Walker, A. | Deposit date: | 2016-02-02 | Release date: | 2016-02-17 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Novel Interaction Mechanism of a Domain Antibody Based Inhibitor of Human Vascular Endothelial Growth Factor with Greater Potency Than Ranibizumab and Bevacizumab and Improved Capacity Over Aflibercept. J.Biol.Chem., 291, 2016
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6B3W
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![BU of 6b3w by Molmil](/molmil-images/mine/6b3w) | Structure of Hs/AcPRC2 in complex with 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one | Descriptor: | 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of zeste 2 polycomb repressive complex 2 subunit,Enhancer of zeste 2 polycomb repressive complex 2 subunit, Polycomb protein EED, ... | Authors: | Gajiwala, K.S, Brooun, A, Liu, W, Deng, Y, Stewart, A.E. | Deposit date: | 2017-09-25 | Release date: | 2017-12-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497). J. Med. Chem., 61, 2018
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6T5B
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![BU of 6t5b by Molmil](/molmil-images/mine/6t5b) | KRasG12C ligand complex | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Phillips, C. | Deposit date: | 2019-10-15 | Release date: | 2020-02-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
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6T5U
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![BU of 6t5u by Molmil](/molmil-images/mine/6t5u) | KRasG12C ligand complex | Descriptor: | 1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Phillips, C. | Deposit date: | 2019-10-17 | Release date: | 2020-02-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
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6T5V
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![BU of 6t5v by Molmil](/molmil-images/mine/6t5v) | KRasG12C ligand complex | Descriptor: | 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Phillips, C. | Deposit date: | 2019-10-17 | Release date: | 2020-02-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
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4KBK
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4KBC
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![BU of 4kbc by Molmil](/molmil-images/mine/4kbc) | |