3ZX3
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![BU of 3zx3 by Molmil](/molmil-images/mine/3zx3) | Crystal Structure and Domain Rotation of NTPDase1 CD39 | Descriptor: | ACETIC ACID, CHLORIDE ION, ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE 1, ... | Authors: | Zebisch, M, Schaefer, P, Straeter, N. | Deposit date: | 2011-08-04 | Release date: | 2011-11-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystallographic Evidence for a Domain Motion in Rat Nucleoside Triphosphate Diphosphohydrolase (Ntpdase) 1. J.Mol.Biol., 415, 2012
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3ZX0
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![BU of 3zx0 by Molmil](/molmil-images/mine/3zx0) | NTPDase1 in complex with Heptamolybdate | Descriptor: | ACETIC ACID, CHLORIDE ION, ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE 1, ... | Authors: | Zebisch, M, Schaefer, P, Straeter, N. | Deposit date: | 2011-08-04 | Release date: | 2011-11-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystallographic evidence for a domain motion in rat nucleoside triphosphate diphosphohydrolase (NTPDase) 1. J. Mol. Biol., 415, 2012
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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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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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8FJZ
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![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
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8FP3
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![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
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8FH4
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![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
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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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3ZTO
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![BU of 3zto by Molmil](/molmil-images/mine/3zto) | Orthorhombic crystal form C222 of the Aquifex aeolicus nucleoside diphosphate kinase | Descriptor: | NUCLEOSIDE DIPHOSPHATE KINASE, SULFATE ION | Authors: | Boissier, F, Georgescauld, F, Moynie, L, Dupuy, J.-W, Sarger, C, Podar, M, Lascu, I, Giraud, M.-F, Dautant, A. | Deposit date: | 2011-07-12 | Release date: | 2012-03-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | An Intersubunit Disulfide Bridge Stabilizes the Tetrameric Nucleoside Diphosphate Kinase of Aquifex Aeolicus. Proteins, 80, 2012
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3ZTP
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![BU of 3ztp by Molmil](/molmil-images/mine/3ztp) | Orthorhombic crystal form P21212 of the Aquifex aeolicus nucleoside diphosphate kinase | Descriptor: | GLYCEROL, NUCLEOSIDE DIPHOSPHATE KINASE, SULFATE ION | Authors: | Boissier, F, Georgescauld, F, Moynie, L, Dupuy, J.-W, Sarger, C, Podar, M, Lascu, I, Giraud, M.-F, Dautant, A. | Deposit date: | 2011-07-12 | Release date: | 2012-03-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | An Intersubunit Disulfide Bridge Stabilizes the Tetrameric Nucleoside Diphosphate Kinase of Aquifex Aeolicus. Proteins, 80, 2012
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3ZTQ
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![BU of 3ztq by Molmil](/molmil-images/mine/3ztq) | Hexagonal crystal form P61 of the Aquifex aeolicus nucleoside diphosphate kinase | Descriptor: | NUCLEOSIDE DIPHOSPHATE KINASE | Authors: | Boissier, F, Georgescauld, F, Moynie, L, Dupuy, J.-W, Sarger, C, Podar, M, Lascu, I, Giraud, M.-F, Dautant, A. | Deposit date: | 2011-07-12 | Release date: | 2012-02-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | An Inter-Subunit Disulphide Bridge Stabilizes the Tetrameric Nucleoside Diphosphate Kinase of Aquifex Aeolicus Proteins, 80, 2012
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8Q4S
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![BU of 8q4s by Molmil](/molmil-images/mine/8q4s) | |
5WHR
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![BU of 5whr by Molmil](/molmil-images/mine/5whr) | Discovery of a novel and selective IDO-1 inhibitor PF-06840003 and its characterization as a potential clinical candidate. | Descriptor: | (3R)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Greasley, S.E, Kaiser, S.E, Feng, J.L, Stewart, A. | Deposit date: | 2017-07-18 | Release date: | 2017-12-27 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Discovery of a Novel and Selective Indoleamine 2,3-Dioxygenase (IDO-1) Inhibitor 3-(5-Fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione (EOS200271/PF-06840003) and Its Characterization as a Potential Clinical Candidate. J. Med. Chem., 60, 2017
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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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8P1B
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![BU of 8p1b by Molmil](/molmil-images/mine/8p1b) | Lysozyme structure solved from serial crystallography data collected at 2 kHz with JUNGFRAU detector at MAXIV | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C | Authors: | Nan, J, Leonarski, F, Furrer, A, Dworkowski, F. | Deposit date: | 2023-05-11 | Release date: | 2023-10-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Kilohertz serial crystallography with the JUNGFRAU detector at a fourth-generation synchrotron source. Iucrj, 10, 2023
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8P1A
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![BU of 8p1a by Molmil](/molmil-images/mine/8p1a) | Lysozyme structure solved from serial crystallography data collected at 2 kHz for 5 seconds with JUNGFRAU detector at MAXIV | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C | Authors: | Nan, J, Leonarski, F, Furrer, A, Dworkowski, F. | Deposit date: | 2023-05-11 | Release date: | 2023-10-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Kilohertz serial crystallography with the JUNGFRAU detector at a fourth-generation synchrotron source. Iucrj, 10, 2023
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8P1D
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![BU of 8p1d by Molmil](/molmil-images/mine/8p1d) | Lysozyme structure solved from serial crystallography data collected at 100 Hz with JUNGFRAU detector at MAXIV | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | Authors: | Nan, J, Leonarski, F, Furrer, A, Dworkowski, F. | Deposit date: | 2023-05-11 | Release date: | 2023-10-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Kilohertz serial crystallography with the JUNGFRAU detector at a fourth-generation synchrotron source. Iucrj, 10, 2023
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8P1C
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![BU of 8p1c by Molmil](/molmil-images/mine/8p1c) | Lysozyme structure solved from serial crystallography data collected at 1 kHz with JUNGFRAU detector at MAXIV | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | Authors: | Nan, J, Leonarski, F, Furrer, A, Dworkowski, F. | Deposit date: | 2023-05-11 | Release date: | 2023-10-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Kilohertz serial crystallography with the JUNGFRAU detector at a fourth-generation synchrotron source. Iucrj, 10, 2023
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6D2J
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![BU of 6d2j by Molmil](/molmil-images/mine/6d2j) | Beta Carbonic anhydrase in complex with thiocyanate | Descriptor: | Carbonic anhydrase, POTASSIUM ION, THIOCYANATE ION, ... | Authors: | Murray, A, Aggarwal, M, Pinard, M, McKenna, R. | Deposit date: | 2018-04-13 | Release date: | 2018-09-05 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Mapping of Anion Inhibitors to beta-Carbonic Anhydrase psCA3 from Pseudomonas aeruginosa. ChemMedChem, 13, 2018
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6D2M
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![BU of 6d2m by Molmil](/molmil-images/mine/6d2m) | Beta Carbonic anhydrase in complex with thiocyanate | Descriptor: | Carbonic anhydrase, IMIDAZOLE, ZINC ION | Authors: | Murray, A, Aggarwal, M, Pinard, M, McKenna, R. | Deposit date: | 2018-04-13 | Release date: | 2018-09-05 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Mapping of Anion Inhibitors to beta-Carbonic Anhydrase psCA3 from Pseudomonas aeruginosa. ChemMedChem, 13, 2018
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6D2N
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![BU of 6d2n by Molmil](/molmil-images/mine/6d2n) | Beta Carbonic anhydrase in complex with a sulfonamide anion | Descriptor: | Carbonic anhydrase, ZINC ION, sulfuric diamide | Authors: | Murray, A, Aggarwal, M, Pinard, M, McKenna, R. | Deposit date: | 2018-04-13 | Release date: | 2018-09-05 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Mapping of Anion Inhibitors to beta-Carbonic Anhydrase psCA3 from Pseudomonas aeruginosa. ChemMedChem, 13, 2018
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6D2O
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![BU of 6d2o by Molmil](/molmil-images/mine/6d2o) | Beta Carbonic anhydrase in complex with 4-methylimidazole | Descriptor: | 4-METHYLIMIDAZOLE, Carbonic anhydrase, ZINC ION | Authors: | Murray, A, Aggarwal, M, Pinard, M, McKenna, R. | Deposit date: | 2018-04-13 | Release date: | 2018-09-05 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Mapping of Anion Inhibitors to beta-Carbonic Anhydrase psCA3 from Pseudomonas aeruginosa. ChemMedChem, 13, 2018
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8BC0
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![BU of 8bc0 by Molmil](/molmil-images/mine/8bc0) | Cryo-EM structure of Ca2+-bound mTMEM16F F518A Q623A mutant in GDN open/closed | Descriptor: | Anoctamin-6, CALCIUM ION | Authors: | Arndt, M, Alvadia, C, Straub, M, Clerico-Mosina, V, Paulino, C, Dutzler, R. | Deposit date: | 2022-10-14 | Release date: | 2022-11-16 | Method: | ELECTRON MICROSCOPY (3.09 Å) | Cite: | Structural basis for the activation of the lipid scramblase TMEM16F. Nat Commun, 13, 2022
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8SYC
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![BU of 8syc by Molmil](/molmil-images/mine/8syc) | Crystal structure of PDE3B in complex with GSK4394835A | Descriptor: | MAGNESIUM ION, [3-[(4,7-dimethoxyquinolin-2-yl)carbonylamino]-5-[methyl-(phenylmethyl)carbamoyl]phenyl]-oxidanyl-oxidanylidene-boron, cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B | Authors: | Concha, N.O, Nolte, R. | Deposit date: | 2023-05-25 | Release date: | 2024-02-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery and SAR Study of Boronic Acid-Based Selective PDE3B Inhibitors from a Novel DNA-Encoded Library. J.Med.Chem., 67, 2024
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8BHD
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![BU of 8bhd by Molmil](/molmil-images/mine/8bhd) | N-terminal domain of Plasmodium berghei glutamyl-tRNA synthetase (Tbxo4 derivative crystal structure) | Descriptor: | GLYCEROL, Glutamate--tRNA ligase, SULFATE ION, ... | Authors: | Benas, P, Jaramillo Ponce, J.R, Legrand, P, Frugier, M, Sauter, C. | Deposit date: | 2022-10-31 | Release date: | 2023-01-25 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (3.17 Å) | Cite: | Solution X-ray scattering highlights discrepancies in Plasmodium multi-aminoacyl-tRNA synthetase complexes. Protein Sci., 32, 2023
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