4F09
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4E4L
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![BU of 4e4l by Molmil](/molmil-images/mine/4e4l) | JAK1 kinase (JH1 domain) in complex with compound 30 | Descriptor: | 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK1 | Authors: | Eigenbrot, C. | Deposit date: | 2012-03-13 | Release date: | 2012-05-30 | Last modified: | 2012-07-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors. J.Med.Chem., 55, 2012
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4E4M
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![BU of 4e4m by Molmil](/molmil-images/mine/4e4m) | JAK2 kinase (JH1 domain) in complex with compound 30 | Descriptor: | 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2 | Authors: | Eigenbrot, C. | Deposit date: | 2012-03-13 | Release date: | 2012-05-30 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors. J.Med.Chem., 55, 2012
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7UNN
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![BU of 7unn by Molmil](/molmil-images/mine/7unn) | Thiol-disulfide oxidoreductase TsdA from Corynebacterium diphtheriae | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Thioredoxin domain-containing protein | Authors: | Osipiuk, J, Reardon-Robinson, M, Nguyen, M.T, Sanchez, B, Ton-That, H, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2022-04-11 | Release date: | 2022-04-20 | Last modified: | 2023-05-17 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | A cryptic oxidoreductase safeguards oxidative protein folding in Corynebacterium diphtheriae. Proc.Natl.Acad.Sci.USA, 120, 2023
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4E4N
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![BU of 4e4n by Molmil](/molmil-images/mine/4e4n) | JAK1 kinase (JH1 domain) in complex with compound 49 | Descriptor: | Tyrosine-protein kinase JAK1, tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate | Authors: | Eigenbrot, C. | Deposit date: | 2012-03-13 | Release date: | 2012-05-30 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors. J.Med.Chem., 55, 2012
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4FK6
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![BU of 4fk6 by Molmil](/molmil-images/mine/4fk6) | JAK1 kinase (JH1 domain) in complex with compound 72 | Descriptor: | N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide, Tyrosine-protein kinase JAK1 | Authors: | Eigenbrot, C, Steffek, M. | Deposit date: | 2012-06-12 | Release date: | 2012-11-07 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-based discovery of C-2 substituted imidazo-pyrrolopyridine JAK1 inhibitors with improved selectivity over JAK2. Bioorg.Med.Chem.Lett., 22, 2012
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4GFO
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![BU of 4gfo by Molmil](/molmil-images/mine/4gfo) | TYK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE | Descriptor: | 1,2-ETHANEDIOL, 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide, GLYCEROL, ... | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2012-08-03 | Release date: | 2013-06-19 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Lead identification of novel and selective TYK2 inhibitors. Eur.J.Med.Chem., 67, 2013
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7RJJ
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![BU of 7rjj by Molmil](/molmil-images/mine/7rjj) | Crystal Structure of the Peptidoglycan Binding Domain of the Outer Membrane Protein (OmpA) from Klebsiella pneumoniae with bound D-alanine | Descriptor: | CHLORIDE ION, D-ALANINE, OmpA family protein | Authors: | Minasov, G, Shuvalova, L, Kiryukhina, O, Dubrovska, I, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2021-07-21 | Release date: | 2021-07-28 | Last modified: | 2023-06-14 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | A Structural Systems Biology Approach to High-Risk CG23 Klebsiella pneumoniae. Microbiol Resour Announc, 12, 2023
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4E5W
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![BU of 4e5w by Molmil](/molmil-images/mine/4e5w) | JAK1 kinase (JH1 domain) in complex with compound 26 | Descriptor: | DI(HYDROXYETHYL)ETHER, Tyrosine-protein kinase JAK1, [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone | Authors: | Murray, J.M. | Deposit date: | 2012-03-14 | Release date: | 2012-05-30 | Last modified: | 2012-07-11 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors. J.Med.Chem., 55, 2012
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4IVC
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![BU of 4ivc by Molmil](/molmil-images/mine/4ivc) | JAK1 kinase (JH1 domain) in complex with the inhibitor (TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXYL)ACETONITRILE | Descriptor: | (trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile, Tyrosine-protein kinase JAK1 | Authors: | Eigenbrot, C, Shia, S. | Deposit date: | 2013-01-22 | Release date: | 2013-05-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2. J.Med.Chem., 56, 2013
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4IVA
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![BU of 4iva by Molmil](/molmil-images/mine/4iva) | JAK2 kinase (JH1 domain) in complex with the inhibitor TRANS-4-[(8AS)-2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(8AH)-YL]CYCLOHEXANECARBONITRILE | Descriptor: | Tyrosine-protein kinase JAK2, trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile | Authors: | Eigenbrot, C, Shia, S. | Deposit date: | 2013-01-22 | Release date: | 2013-05-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2. J.Med.Chem., 56, 2013
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4IVB
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![BU of 4ivb by Molmil](/molmil-images/mine/4ivb) | JAK1 kinase (JH1 domain) in complex with the inhibitor TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXANECARBONITRILE | Descriptor: | Tyrosine-protein kinase JAK1, trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile | Authors: | Eigenbrot, C, Steffek, M. | Deposit date: | 2013-01-22 | Release date: | 2013-05-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2. J.Med.Chem., 56, 2013
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6XNJ
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![BU of 6xnj by Molmil](/molmil-images/mine/6xnj) | Crystal structure of the PDZ domain of human GOPC in complex with a peptide of E. coli O157:H7 str. Sakai effector NleG8 | Descriptor: | Golgi-associated PDZ and coiled-coil motif-containing protein, NleG8 peptide, SULFATE ION | Authors: | Stogios, P.J, Skarina, T, Popov, G, Chang, C, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2020-07-03 | Release date: | 2020-08-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal structure of the PDZ domain of human GOPC in complex with a peptide of E. coli O157:H7 str. Sakai effector NleG8 To Be Published
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4E6Q
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![BU of 4e6q by Molmil](/molmil-images/mine/4e6q) | JAK2 kinase (JH1 domain) triple mutant in complex with compound 12 | Descriptor: | 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2 | Authors: | Murray, J.M. | Deposit date: | 2012-03-15 | Release date: | 2012-05-30 | Last modified: | 2012-07-11 | Method: | X-RAY DIFFRACTION (1.948 Å) | Cite: | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors. J.Med.Chem., 55, 2012
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7TZP
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![BU of 7tzp by Molmil](/molmil-images/mine/7tzp) | Crystal Structure of Putataive Short-Chain Dehydrogenase/Reductase (FabG) from Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044 in Complex with NADH | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 3-oxoacyl-ACP reductase, ... | Authors: | Minasov, G, Shuvalova, L, Dubrovska, I, Kiryukhina, O, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2022-02-16 | Release date: | 2022-03-02 | Last modified: | 2023-06-14 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A Structural Systems Biology Approach to High-Risk CG23 Klebsiella pneumoniae. Microbiol Resour Announc, 12, 2023
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4E6D
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![BU of 4e6d by Molmil](/molmil-images/mine/4e6d) | JAK2 kinase (JH1 domain) triple mutant in complex with compound 7 | Descriptor: | 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile, GLYCEROL, Tyrosine-protein kinase JAK2 | Authors: | Murray, J.M. | Deposit date: | 2012-03-15 | Release date: | 2012-05-30 | Last modified: | 2023-03-01 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors. J.Med.Chem., 55, 2012
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4IVD
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![BU of 4ivd by Molmil](/molmil-images/mine/4ivd) | JAK1 kinase (JH1 domain) in complex with compound 34 | Descriptor: | 3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile, Tyrosine-protein kinase JAK1 | Authors: | Eigenbrot, C, Steffek, M. | Deposit date: | 2013-01-22 | Release date: | 2013-05-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2. J.Med.Chem., 56, 2013
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4GJ3
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![BU of 4gj3 by Molmil](/molmil-images/mine/4gj3) | Tyk2 (JH1) in complex with 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide | Descriptor: | 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Ultsch, M.H. | Deposit date: | 2012-08-09 | Release date: | 2013-05-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Lead Optimization of a 4-Aminopyridine Benzamide Scaffold To Identify Potent, Selective, and Orally Bioavailable TYK2 Inhibitors. J.Med.Chem., 56, 2013
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4GJ2
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![BU of 4gj2 by Molmil](/molmil-images/mine/4gj2) | Tyk2 (JH1) in complex with 2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide | Descriptor: | 2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Ultsch, M.H. | Deposit date: | 2012-08-09 | Release date: | 2013-05-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Lead Optimization of a 4-Aminopyridine Benzamide Scaffold To Identify Potent, Selective, and Orally Bioavailable TYK2 Inhibitors. J.Med.Chem., 56, 2013
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4GII
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3KDU
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![BU of 3kdu by Molmil](/molmil-images/mine/3kdu) | |
3KDT
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![BU of 3kdt by Molmil](/molmil-images/mine/3kdt) | |
4HGE
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![BU of 4hge by Molmil](/molmil-images/mine/4hge) | JAK2 kinase (JH1 domain) in complex with compound 8 | Descriptor: | N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK2 | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2012-10-08 | Release date: | 2012-10-24 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of potent and selective pyrazolopyrimidine janus kinase 2 inhibitors. J.Med.Chem., 55, 2012
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4JIA
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![BU of 4jia by Molmil](/molmil-images/mine/4jia) | JAK2 kinase (JH1 domain) in complex with compound 9 | Descriptor: | 5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine, GLYCEROL, Tyrosine-protein kinase JAK2 | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2013-03-05 | Release date: | 2013-08-07 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | 2-Amino-[1,2,4]triazolo[1,5-a]pyridines as JAK2 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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4JI9
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![BU of 4ji9 by Molmil](/molmil-images/mine/4ji9) | JAK2 kinase (JH1 domain) in complex with TG101209 | Descriptor: | N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide, Tyrosine-protein kinase JAK2 | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2013-03-05 | Release date: | 2013-08-07 | Last modified: | 2013-08-21 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 2-Amino-[1,2,4]triazolo[1,5-a]pyridines as JAK2 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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