7AIO
 
 | | Structure of Human Potassium Chloride Transporter KCC3 S45D/T940D/T997D in NaCl (Subclass) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Solute carrier family 12 member 6, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Chi, G, Man, H, Ebenhoch, R, Reggiano, G, Pike, A.C.W, Wang, D, McKinley, G, Mukhopadhyay, S.M.M, MacLean, E.M, Chalk, R, Moreau, C, Snee, M, Bohstedt, T, Singh, N.K, Abrusci, P, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Marsden, B.D, Burgess-Brown, N.A, DiMaio, F, Duerr, K.L, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-09-28 | | Release date: | 2021-06-02 | | Last modified: | 2021-07-28 | | Method: | ELECTRON MICROSCOPY (3.31 Å) | | Cite: | Phospho-regulation, nucleotide binding and ion access control in potassium-chloride cotransporters.
Embo J., 40, 2021
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7AIN
 | | Structure of Human Potassium Chloride Transporter KCC3 S45D/T940D/T997D in NaCl (Reference Map) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Isoform 2 of Solute carrier family 12 member 6, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Chi, G, Man, H, Ebenhoch, R, Reggiano, G, Pike, A.C.W, Wang, D, McKinley, G, Mukhopadhyay, S.M.M, MacLean, E.M, Chalk, R, Moreau, C, Snee, M, Bohstedt, T, Singh, N.K, Abrusci, P, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Marsden, B.D, Burgess-Brown, N.A, DiMaio, F, Duerr, K.L, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-09-28 | | Release date: | 2021-06-02 | | Last modified: | 2021-07-28 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Phospho-regulation, nucleotide binding and ion access control in potassium-chloride cotransporters.
Embo J., 40, 2021
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6Z7P
 | | Composite model of the Caulobacter crescentus S-layer bound to the O-antigen of lipopolysaccharide | | Descriptor: | 4-acetamido-4,6-dideoxy-alpha-D-mannopyranose-(1-3)-4-acetamido-4,6-dideoxy-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-3)-4-acetamido-4,6-dideoxy-alpha-D-mannopyranose-(1-3)-4-acetamido-4,6-dideoxy-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-3)-4-acetamido-4,6-dideoxy-alpha-D-mannopyranose-(1-3)-4-acetamido-4,6-dideoxy-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose, CALCIUM ION, S-layer protein | | Authors: | Bharat, T.A.M, von Kugelgen, A. | | Deposit date: | 2020-06-01 | | Release date: | 2020-07-15 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (4.8 Å) | | Cite: | In Situ Structure of an Intact Lipopolysaccharide-Bound Bacterial Surface Layer.
Cell, 180, 2020
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8BLO
 | | Human Urea Transporter UT-A (N-Terminal Domain Model) | | Descriptor: | Lauryl Maltose Neopentyl Glycol, Urea transporter 2, di-heneicosanoyl phosphatidyl choline | | Authors: | Chi, G, Pike, A.C.W, Maclean, E.M, Mukhopadhyay, S.M.M, Bohstedt, T, Scacioc, A, Wang, D, McKinley, G, Fernandez-Cid, A, Arrowsmith, C.H, Bountra, C, Edwards, A, Burgess-Brown, N.A, van Putte, W, Duerr, K. | | Deposit date: | 2022-11-10 | | Release date: | 2023-10-04 | | Last modified: | 2023-10-11 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structural characterization of human urea transporters UT-A and UT-B and their inhibition.
Sci Adv, 9, 2023
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8BLP
 | | Human Urea Transporter UT-B/UT1 in Complex with Inhibitor UTBinh-14 | | Descriptor: | 10-(4-ethylphenyl)sulfonyl-~{N}-(thiophen-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,7,9,11-pentaen-7-amine, CHOLESTEROL HEMISUCCINATE, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Chi, G, Dietz, L, Pike, A.C.W, Maclean, E.M, Mukhopadhyay, S.M.M, Bohstedt, T, Wang, D, Scacioc, A, McKinley, G, Arrowsmith, C.H, Edwards, A, Bountra, C, Fernandez-Cid, A, Burgess-Brown, N.A, Duerr, K.L. | | Deposit date: | 2022-11-10 | | Release date: | 2023-10-04 | | Last modified: | 2023-10-11 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Structural characterization of human urea transporters UT-A and UT-B and their inhibition.
Sci Adv, 9, 2023
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7YV4
 | | Crystal structure of human UCHL3 in complex with Farrerol | | Descriptor: | (2~{S})-2-(4-hydroxyphenyl)-6,8-dimethyl-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one, Ubiquitin carboxyl-terminal hydrolase isozyme L3 | | Authors: | Mao, Z.Y, Xu, X.J, Zhang, W.T. | | Deposit date: | 2022-08-18 | | Release date: | 2023-04-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Farrerol directly activates the deubiqutinase UCHL3 to promote DNA repair and reprogramming when mediated by somatic cell nuclear transfer.
Nat Commun, 14, 2023
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3O17
 | | Crystal Structure of JNK1-alpha1 isoform | | Descriptor: | C-Jun-amino-terminal kinase-interacting protein 1, JIP1, 10MER PEPTIDE, ... | | Authors: | Abad-Zapatero, C. | | Deposit date: | 2010-07-20 | | Release date: | 2011-01-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal Structure of JNK1-alpha1 isoform
TO BE PUBLISHED
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3NEW
 | | p38-alpha complexed with Compound 10 | | Descriptor: | 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, Mitogen-activated protein kinase 14 | | Authors: | Goedken, E.R, Comess, K.M, Sun, C, Argiriadi, M, Jia, Y, Quinn, C.M, Banach, D.L, Marcotte, D, Borhani, D. | | Deposit date: | 2010-06-09 | | Release date: | 2010-12-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Discovery and Characterization of Non-ATP Site Inhibitors of the Mitogen Activated Protein (MAP) Kinases.
Acs Chem.Biol., 6, 2011
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3O2M
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3B6D
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5KX7
 | | Irak4-inhibitor co-structure | | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide | | Authors: | Fischmann, T.O. | | Deposit date: | 2016-07-20 | | Release date: | 2016-08-17 | | Last modified: | 2016-08-24 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Efforts towards the optimization of a bi-aryl class of potent IRAK4 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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8JU9
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1C78
 | | STAPHYLOKINASE (SAK) DIMER | | Descriptor: | STAPHYLOKINASE | | Authors: | Rao, Z, Jiang, F, Liu, Y, Zhang, X, Chen, Y, Bartlam, M, Song, H, Ding, Y. | | Deposit date: | 2000-02-01 | | Release date: | 2000-08-01 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of a staphylokinase: variant a model for reduced antigenicity.
Eur.J.Biochem., 269, 2002
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1C77
 | | STAPHYLOKINASE (SAK) DIMER | | Descriptor: | STAPHYLOKINASE | | Authors: | Rao, Z, Jiang, F, Liu, Y, Zhang, X, Chen, Y, Bartlam, M, Song, H, Ding, Y. | | Deposit date: | 2000-02-01 | | Release date: | 2000-08-01 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of a staphylokinase: variant a model for reduced antigenicity.
Eur.J.Biochem., 269, 2002
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1C79
 | | STAPHYLOKINASE (SAK) DIMER | | Descriptor: | STAPHYLOKINASE | | Authors: | Rao, Z, Jiang, F, Liu, Y, Zhang, X, Chen, Y, Bartlam, M, Song, H, Ding, Y. | | Deposit date: | 2000-02-01 | | Release date: | 2000-08-01 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of a staphylokinase: variant a model for reduced antigenicity.
Eur.J.Biochem., 269, 2002
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5C45
 | | Selective Small Molecule Inhibition of the FMN Riboswitch | | Descriptor: | (6M)-2-[(3S)-1-{[2-(methylamino)pyrimidin-5-yl]methyl}piperidin-3-yl]-6-(thiophen-2-yl)pyrimidin-4-ol, FMN Riboswitch, MAGNESIUM ION, ... | | Authors: | Fischmann, T.O. | | Deposit date: | 2015-06-17 | | Release date: | 2015-10-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Selective small-molecule inhibition of an RNA structural element.
Nature, 526, 2015
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8TU3
 | | Bruton's tyrosine kinase in complex with covalent inhibitor compound 10 | | Descriptor: | 1-[(4R)-4-{[(6P,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}azepan-1-yl]propan-1-one, Tyrosine-protein kinase BTK | | Authors: | Metrick, C.M. | | Deposit date: | 2023-08-15 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery and Preclinical Characterization of BIIB129, a Covalent, Selective, and Brain-Penetrant BTK Inhibitor for the Treatment of Multiple Sclerosis.
J.Med.Chem., 67, 2024
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8TU4
 | | Bruton's tyrosine kinase in complex with covalent inhibitor compound 25 | | Descriptor: | N-methyl-N-[(1S,3r)-3-methyl-3-{[(6M,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}cyclobutyl]propanamide, Tyrosine-protein kinase BTK | | Authors: | Metrick, C.M. | | Deposit date: | 2023-08-15 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery and Preclinical Characterization of BIIB129, a Covalent, Selective, and Brain-Penetrant BTK Inhibitor for the Treatment of Multiple Sclerosis.
J.Med.Chem., 67, 2024
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8TU5
 | | Bruton's tyrosine kinase in complex with covalent inhibitor compound 27 | | Descriptor: | 1-[(1S,5S,6S)-6-methyl-6-{[(6M,8R)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one, Tyrosine-protein kinase BTK | | Authors: | Metrick, C.M. | | Deposit date: | 2023-08-15 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery and Preclinical Characterization of BIIB129, a Covalent, Selective, and Brain-Penetrant BTK Inhibitor for the Treatment of Multiple Sclerosis.
J.Med.Chem., 67, 2024
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7LTZ
 | | Bruton's tyrosine kinase in complex with compound 51 | | Descriptor: | 1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ACETATE ION, ... | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2021-02-20 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Discovery and Preclinical Characterization of BIIB091, a Reversible, Selective BTK Inhibitor for the Treatment of Multiple Sclerosis.
J.Med.Chem., 65, 2022
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7LTY
 | | Bruton's tyrosine kinase in complex with compound 23 | | Descriptor: | DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK, ~{N}-[(5~{R})-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]-3-propan-2-yloxy-azetidine-1-carboxamide | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2021-02-20 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Discovery and Preclinical Characterization of BIIB091, a Reversible, Selective BTK Inhibitor for the Treatment of Multiple Sclerosis.
J.Med.Chem., 65, 2022
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5U2M
 | | Crystal structure of human NAMPT with A-1293201 | | Descriptor: | N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide, Nicotinamide phosphoribosyltransferase, SULFATE ION | | Authors: | Longenecker, K.L, Raich, D, Korepanova, A.V. | | Deposit date: | 2016-11-30 | | Release date: | 2017-06-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Discovery and Characterization of Novel Nonsubstrate and Substrate NAMPT Inhibitors.
Mol. Cancer Ther., 16, 2017
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5U2N
 | | Crystal structure of human NAMPT with A-1326133 | | Descriptor: | N-{4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-pyrrolo[3,4-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, SULFATE ION | | Authors: | Longenecker, K.L, Raich, D, Korepanova, A.V. | | Deposit date: | 2016-11-30 | | Release date: | 2017-06-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Discovery and Characterization of Novel Nonsubstrate and Substrate NAMPT Inhibitors.
Mol. Cancer Ther., 16, 2017
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5KX8
 | | Irak4-inhibitor co-structure | | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-5-piperazin-1-yl-pyrazolo[1,5-a]pyrimidine-3-carboxamide | | Authors: | Fischmann, T.O. | | Deposit date: | 2016-07-20 | | Release date: | 2016-08-17 | | Last modified: | 2016-08-24 | | Method: | X-RAY DIFFRACTION (2.671 Å) | | Cite: | Efforts towards the optimization of a bi-aryl class of potent IRAK4 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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7TJ5
 | | SthK closed state, cAMP-bound in the presence of POPA | | Descriptor: | (2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate, ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Putative transcriptional regulator, ... | | Authors: | Schmidpeter, P.A, Nimigean, C.M. | | Deposit date: | 2022-01-14 | | Release date: | 2022-10-26 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2.41 Å) | | Cite: | Anionic lipids unlock the gates of select ion channels in the pacemaker family.
Nat.Struct.Mol.Biol., 29, 2022
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