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
 | | 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: | 2024-10-09 | | 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
 | | 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
 | | 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
|
|
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: | 2024-11-06 | | 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
|
|
2WPD
 | | The Mg.ADP inhibited state of the yeast F1c10 ATP synthase | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP SYNTHASE SUBUNIT 9, ... | | Authors: | Dautant, A, Velours, J, Giraud, M.-F. | | Deposit date: | 2009-08-05 | | Release date: | 2010-07-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.432 Å) | | Cite: | Crystal Structure of the Mg.Adp-Inhibited State of the Yeast F1C10-ATP Synthase.
J.Biol.Chem., 285, 2010
|
|
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
|
|
7Z74
 | | PI3KC2a core in complex with PITCOIN2 | | Descriptor: | 1,2-ETHANEDIOL, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha, ~{N}-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-ethanamide | | Authors: | Lo, W.T, Roske, Y, Daumke, O, Haucke, V. | | Deposit date: | 2022-03-15 | | Release date: | 2022-08-31 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Development of selective inhibitors of phosphatidylinositol 3-kinase C2 alpha.
Nat.Chem.Biol., 19, 2023
|
|
7Z75
 | | PI3KC2a core in complex with PITCOIN3 | | Descriptor: | 1,2-ETHANEDIOL, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha, SULFATE ION, ... | | Authors: | Lo, W.T, Roske, Y, Daumke, O, Haucke, V. | | Deposit date: | 2022-03-15 | | Release date: | 2022-08-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Development of selective inhibitors of phosphatidylinositol 3-kinase C2 alpha.
Nat.Chem.Biol., 19, 2023
|
|
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 | | Last modified: | 2024-10-09 | | 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
|
|
8QOB
 | |
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 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.09 Å) | | Cite: | Structural basis for the activation of the lipid scramblase TMEM16F.
Nat Commun, 13, 2022
|
|
8PF0
 | | Diubiquitin-derived artificial binding protein (Affilin) variant Af1 specific to oncofetal fibronectin | | Descriptor: | Affilin variant Af1 (77405), COPPER (II) ION, IMIDAZOLE | | Authors: | Parthier, C, Katzschmann, A, Fiedler, E, Haupts, U, Reimann, A. | | Deposit date: | 2023-06-15 | | Release date: | 2024-06-26 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Ubiquitin-derived artificial binding proteins targeting oncofetal fibronectin reveal scaffold plasticity by beta-strand slippage.
Commun Biol, 7, 2024
|
|
8PEQ
 | | Complex of diubiquitin-derived artificial binding protein (Affilin) variant Af2 with its target oncofetal fibronectin (fragment 7B8) | | Descriptor: | Affilin variant Af2, Fibronectin, SULFATE ION | | Authors: | Parthier, C, Katzschmann, A, Fiedler, E, Haupts, U, Reimann, A. | | Deposit date: | 2023-06-14 | | Release date: | 2024-06-26 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Ubiquitin-derived artificial binding proteins targeting oncofetal fibronectin reveal scaffold plasticity by beta-strand slippage.
Commun Biol, 7, 2024
|
|
8DYD
 | | Crystal structure of human SDHA-SDHAF2-SDHAF4 assembly intermediate | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Sharma, P, Maklashina, E, Cecchini, G, Iverson, T.M. | | Deposit date: | 2022-08-04 | | Release date: | 2024-01-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Disordered-to-ordered transitions in assembly factors allow the complex II catalytic subunit to switch binding partners.
Nat Commun, 15, 2024
|
|
8DYE
 | | Crystal structure of human SDHA-SDHAF4 assembly intermediate | | Descriptor: | 1,2-ETHANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Sharma, P, Maklashina, E, Cecchini, G, Iverson, T.M. | | Deposit date: | 2022-08-04 | | Release date: | 2024-01-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Disordered-to-ordered transitions in assembly factors allow the complex II catalytic subunit to switch binding partners.
Nat Commun, 15, 2024
|
|
2JKZ
 | | SACCHAROMYCES CEREVISIAE HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE IN COMPLEX WITH GMP (GUANOSINE 5'- MONOPHOSPHATE) (ORTHORHOMBIC CRYSTAL FORM) | | Descriptor: | GUANOSINE-5'-MONOPHOSPHATE, HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE, SULFATE ION | | Authors: | Moynie, L, Giraud, M.F, Breton, A, Boissier, F, Daignan-Fornier, B, Dautant, A. | | Deposit date: | 2008-09-02 | | Release date: | 2009-11-17 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.45 Å) | | Cite: | Functional Significance of Four Successive Glycine Residues in the Pyrophosphate Binding Loop of Fungal 6-Oxopurine Phosphoribosyltransferases.
Protein Sci., 21, 2012
|
|
2XBU
 | | Saccharomyces cerevisiae hypoxanthine-guanine phosphoribosyltransferase in complex with GMP (monoclinic crystal form) | | Descriptor: | ACETATE ION, GUANOSINE-5'-MONOPHOSPHATE, HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE, ... | | Authors: | Moynie, L, Giraud, M.F, Breton, A, Boissier, F, Daignan-Fornier, B, Dautant, A. | | Deposit date: | 2010-04-15 | | Release date: | 2011-05-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Functional Significance of Four Successive Glycine Residues in the Pyrophosphate Binding Loop of Fungal 6-Oxopurine Phosphoribosyltransferases.
Protein Sci., 21, 2012
|
|
2JKY
 | | SACCHAROMYCES CEREVISIAE HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE IN COMPLEX WITH GMP (GUANOSINE 5'- MONOPHOSPHATE) (TETRAGONAL CRYSTAL FORM) | | Descriptor: | GUANOSINE-5'-MONOPHOSPHATE, HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE, MAGNESIUM ION, ... | | Authors: | Moynie, L, Giraud, M.F, Breton, A, Boissier, F, Daignan-Fornier, B, Dautant, A. | | Deposit date: | 2008-09-02 | | Release date: | 2009-11-17 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Functional Significance of Four Successive Glycine Residues in the Pyrophosphate Binding Loop of Fungal 6-Oxopurine Phosphoribosyltransferases.
Protein Sci., 21, 2012
|
|
3ZRY
 | |
7B9H
 | | Crystal structure of the PDE4D catalytic domain in complex with GEBR-42a | | Descriptor: | 1,2-ETHANEDIOL, 3-[(~{E})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-morpholin-4-yl-propan-1-one, MAGNESIUM ION, ... | | Authors: | Torretta, A, Abbate, S, Parisini, E. | | Deposit date: | 2020-12-14 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Design, synthesis, biological evaluation and structural characterization of novel GEBR library PDE4D inhibitors.
Eur.J.Med.Chem., 223, 2021
|
|
4QS5
 | | CRYSTAL STRUCTURE of 5-CARBOXYVANILLATE DECARBOXYLASE LIGW2 FROM NOVOSPHINGOBIUM AROMATICIVORANS DSM 12444 (TARGET EFI-505250) WITH BOUND MANGANESE AND 3-methoxy-4-hydroxy-5-nitrobenzoic acid, THE D314N MUTANT | | Descriptor: | 4-hydroxy-3-methoxy-5-nitrobenzoic acid, ACETATE ION, CHLORIDE ION, ... | | Authors: | Patskovsky, Y, Vladimirova, A, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Raushel, M, Almo, S.C. | | Deposit date: | 2014-07-02 | | Release date: | 2014-08-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of 5-CARBOXYVANILLATE Decarboxylase from Novosphingobium Aromaticivorans
To be Published
|
|
4QRO
 | | CRYSTAL STRUCTURE of DIHYDROXYBENZOIC ACID DECARBBOXYLASE BPRO_2061 (TARGET EFI-500288) FROM POLAROMONAS SP. JS666 WITH BOUND MANGANESE AND AN INHIBITOR, 2-NITRORESORCINOL | | Descriptor: | 2-nitrobenzene-1,3-diol, ACETATE ION, BICARBONATE ION, ... | | Authors: | Patskovsky, Y, Vladimirova, A, Toro, R, Bhosle, R, Gerlt, J.A, Raushel, M, Almo, S.C. | | Deposit date: | 2014-07-01 | | Release date: | 2014-08-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal Structure of Dihydroxybenzoate Decarboxylase from Frompolaromonas Sp WITH BOUND MANGANESE AND 2-NITRORESORCINOL
To be Published
|
|
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
|
|
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
|
|
