6P9T
 
 | | E.coli LpxA in complex with UDP-3-O-(R-3-hydroxymyristoyl)-GlcNAc and Compound 8 | | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | | Authors: | Ma, X, Shia, S, Ornelas, E. | | Deposit date: | 2019-06-10 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
J.Am.Chem.Soc., 142, 2020
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3FX7
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4NJT
 | | Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | | Authors: | Yedidi, R.S, Garimella, H, Chang, S.B, Kaufman, J.D, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2013-11-11 | | Release date: | 2014-04-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A Conserved Hydrogen-Bonding Network of P2 bis-Tetrahydrofuran-Containing HIV-1 Protease Inhibitors (PIs) with a Protease Active-Site Amino Acid Backbone Aids in Their Activity against PI-Resistant HIV.
Antimicrob.Agents Chemother., 58, 2014
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4NJV
 | | Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with ritonavir | | Descriptor: | Protease, RITONAVIR | | Authors: | Yedidi, R.S, Garimella, H, Chang, S.B, Kaufman, J.D, Das, D, Wingfield, P.T, Mitsuya, H. | | Deposit date: | 2013-11-11 | | Release date: | 2014-04-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A Conserved Hydrogen-Bonding Network of P2 bis-Tetrahydrofuran-Containing HIV-1 Protease Inhibitors (PIs) with a Protease Active-Site Amino Acid Backbone Aids in Their Activity against PI-Resistant HIV.
Antimicrob.Agents Chemother., 58, 2014
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4DNN
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4EI4
 | | JAK1 kinase (JH1 domain) in complex with compound 20 | | Descriptor: | (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol, Tyrosine-protein kinase JAK1 | | Authors: | Eigenbrot, C, Steffek, M. | | Deposit date: | 2012-04-04 | | Release date: | 2012-07-04 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2.
J.Med.Chem., 55, 2012
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4F08
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4DPZ
 | | Crystal structure of human HRASLS2 | | Descriptor: | HRAS-like suppressor 2 | | Authors: | Kiser, P.D, Golczak, M, Sears, A.E, Lodowski, D.T, Palczewski, K. | | Deposit date: | 2012-02-14 | | Release date: | 2012-05-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Structural Basis for the Acyltransferase Activity of Lecithin:Retinol Acyltransferase-like Proteins.
J.Biol.Chem., 287, 2012
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3EIO
 | | Crystal Structure Analysis of DPPIV Inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-({4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl}carbonyl)benzoic acid, ... | | Authors: | Ahn, J.H, Lee, J.-O. | | Deposit date: | 2008-09-17 | | Release date: | 2008-11-04 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synthesis and biological evaluation of homopiperazine derivatives with beta-aminoacyl group as dipeptidyl peptidase IV inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
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4F7B
 | | Structure of the lysosomal domain of limp-2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Neculai, D, Ravichandran, M, Seitova, A, Neculai, M, Pizzaro, J.C, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Dhe-Paganon, D, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-05-15 | | Release date: | 2013-10-09 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure of LIMP-2 provides functional insights with implications for SR-BI and CD36.
Nature, 504, 2013
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4MWI
 | | Crystal structure of the human MLKL pseudokinase domain | | Descriptor: | (2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy}-2,2-bis({[(2R)-2-hydroxypropyl]oxy}methyl)propoxy]propan-2-ol, GLYCEROL, Mixed lineage kinase domain-like protein | | Authors: | Czabotar, P.E, Murphy, J.M. | | Deposit date: | 2013-09-25 | | Release date: | 2013-12-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Insights into the evolution of divergent nucleotide-binding mechanisms among pseudokinases revealed by crystal structures of human and mouse MLKL.
Biochem.J., 457, 2014
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4DOT
 | | Crystal structure of human HRASLS3. | | Descriptor: | Group XVI phospholipase A2 | | Authors: | Kiser, P.D, Golczak, M, Sears, A.E, Lodowski, D.T, Palczewski, K. | | Deposit date: | 2012-02-10 | | Release date: | 2012-05-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structural Basis for the Acyltransferase Activity of Lecithin:Retinol Acyltransferase-like Proteins.
J.Biol.Chem., 287, 2012
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3H7V
 | | CRYSTAL STRUCTURE OF O-SUCCINYLBENZOATE SYNTHASE FROM THERMOSYNECHOCOCCUS ELONGATUS BP-1 complexed with MG in the active site | | Descriptor: | MAGNESIUM ION, O-SUCCINYLBENZOATE SYNTHASE | | Authors: | Fedorov, A.A, Fedorov, E.V, Sauder, J.M, Burley, S.K, Gerlt, J.A, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2009-04-28 | | Release date: | 2009-05-12 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Loss of quaternary structure is associated with rapid sequence divergence in the OSBS family.
Proc.Natl.Acad.Sci.USA, 111, 2014
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4EHZ
 | | The Jak1 kinase domain in complex with inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK1 | | Authors: | Lupardus, P.J, Steffek, M. | | Deposit date: | 2012-04-04 | | Release date: | 2012-07-04 | | Last modified: | 2013-01-23 | | Method: | X-RAY DIFFRACTION (2.174 Å) | | Cite: | Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2.
J.Med.Chem., 55, 2012
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4F09
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4FMT
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3H70
 | | Crystal structure of o-succinylbenzoic acid synthetase from staphylococcus aureus Complexed with mg in the active site | | Descriptor: | MAGNESIUM ION, O-succinylbenzoic acid (OSB) synthetase | | Authors: | Fedorov, A.A, Fedorov, E.V, Sauder, J.M, Burley, S.K, Gerlt, J.A, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2009-04-24 | | Release date: | 2009-05-05 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Loss of quaternary structure is associated with rapid sequence divergence in the OSBS family.
Proc.Natl.Acad.Sci.USA, 111, 2014
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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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4NJS
 | | Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with non-peptidic inhibitor, GRL008 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-carbamoylphenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease | | Authors: | Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2013-11-11 | | Release date: | 2014-04-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A Conserved Hydrogen-Bonding Network of P2 bis-Tetrahydrofuran-Containing HIV-1 Protease Inhibitors (PIs) with a Protease Active-Site Amino Acid Backbone Aids in Their Activity against PI-Resistant HIV.
Antimicrob.Agents Chemother., 58, 2014
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4NJU
 | | Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with tipranavir | | Descriptor: | N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE, Protease | | Authors: | Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Mitsuya, H. | | Deposit date: | 2013-11-11 | | Release date: | 2014-04-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A Conserved Hydrogen-Bonding Network of P2 bis-Tetrahydrofuran-Containing HIV-1 Protease Inhibitors (PIs) with a Protease Active-Site Amino Acid Backbone Aids in Their Activity against PI-Resistant HIV.
Antimicrob.Agents Chemother., 58, 2014
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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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4G84
 | | Crystal structure of human HisRS | | Descriptor: | CHLORIDE ION, Histidine--tRNA ligase, cytoplasmic, ... | | Authors: | Wei, Z, Wu, J, Zhou, J.J, Yang, X.-L, Zhang, M, Schimmel, P. | | Deposit date: | 2012-07-21 | | Release date: | 2012-09-26 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Internally Deleted Human tRNA Synthetase Suggests Evolutionary Pressure for Repurposing.
Structure, 20, 2012
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4G85
 | | Crystal structure of human HisRS | | Descriptor: | Histidine-tRNA ligase, cytoplasmic | | Authors: | Wei, Z, Wu, J, Zhou, J.J, Yang, X.-L, Zhang, M, Schimmel, P. | | Deposit date: | 2012-07-21 | | Release date: | 2012-09-26 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.11 Å) | | Cite: | Internally Deleted Human tRNA Synthetase Suggests Evolutionary Pressure for Repurposing.
Structure, 20, 2012
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8DIJ
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8D12
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