4HKL
 
 | | Crystal Structures of Mutant Endo-beta-1,4-xylanase II Complexed with substrate (1.15 A) and Products (1.6 A) | | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION | | Authors: | Langan, P, Wan, Q, Coates, L, Kovalevsky, A. | | Deposit date: | 2012-10-15 | | Release date: | 2014-01-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism.
Acta Crystallogr.,Sect.D, 70, 2014
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4HKO
 | | Crystal Structures of Mutant Endo-beta-1,4-xylanase II (E177Q) in the apo form | | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION | | Authors: | Langan, P, Wan, Q, Coates, L, Kovalevsky, A. | | Deposit date: | 2012-10-15 | | Release date: | 2014-01-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism.
Acta Crystallogr.,Sect.D, 70, 2014
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4HKW
 | | Crystal Structures of Mutant Endo-beta-1,4-xylanase II Complexed with Substrate and Products | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Endo-1,4-beta-xylanase 2, ... | | Authors: | Kovalevsky, A.Y, Wan, Q, Langan, P, Coates, L. | | Deposit date: | 2012-10-15 | | Release date: | 2014-01-08 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism.
Acta Crystallogr.,Sect.D, 70, 2014
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4HK8
 | | Crystal Structures of Mutant Endo- -1,4-xylanase II Complexed with substrate (1.15 A) and Products (1.6 A) | | Descriptor: | CITRIC ACID, Endo-1,4-beta-xylanase 2, GLYCEROL, ... | | Authors: | Langan, P, Wan, Q, Coates, L, Kovalevsky, A. | | Deposit date: | 2012-10-15 | | Release date: | 2014-01-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.151 Å) | | Cite: | X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism.
Acta Crystallogr.,Sect.D, 70, 2014
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8IFQ
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 2 | | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IFP
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 1 | | Descriptor: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IFS
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 7 | | Descriptor: | (8~{S})-7-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IFT
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 10 | | Descriptor: | (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2S)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IFR
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3 | | Descriptor: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-5-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]hex-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IGX
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 9 (simnotrelvir, SIM0417, SSD8432) | | Descriptor: | (8~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-21 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IGY
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with nirmatrelvir | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-21 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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1YW7
 | | h-MetAP2 complexed with A444148 | | Descriptor: | 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID, MANGANESE (II) ION, Methionine aminopeptidase 2 | | Authors: | Park, C.H. | | Deposit date: | 2005-02-17 | | Release date: | 2006-02-21 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery and optimization of anthranilic acid sulfonamides as inhibitors of methionine aminopeptidase-2: a structural basis for the reduction of albumin binding.
J.Med.Chem., 49, 2006
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1YW8
 | | h-MetAP2 complexed with A751277 | | Descriptor: | 2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID, MANGANESE (II) ION, Methionine aminopeptidase 2 | | Authors: | Park, C.H. | | Deposit date: | 2005-02-17 | | Release date: | 2006-02-21 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery and optimization of anthranilic acid sulfonamides as inhibitors of methionine aminopeptidase-2: a structural basis for the reduction of albumin binding.
J.Med.Chem., 49, 2006
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4HK9
 | | Crystal Structures of Mutant Endo-beta-1,4-xylanase II Complexed with substrate (1.15 A) and Products (1.6 A) | | Descriptor: | Endo-1,4-beta-xylanase 2, beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose | | Authors: | Langan, P, Wan, Q, Coates, L, Kovalevsky, A. | | Deposit date: | 2012-10-15 | | Release date: | 2014-01-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism.
Acta Crystallogr.,Sect.D, 70, 2014
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1YW9
 | | h-MetAP2 complexed with A849519 | | Descriptor: | 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID, MANGANESE (II) ION, Methionine aminopeptidase 2 | | Authors: | Park, C.H. | | Deposit date: | 2005-02-17 | | Release date: | 2006-02-21 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Discovery and optimization of anthranilic acid sulfonamides as inhibitors of methionine aminopeptidase-2: a structural basis for the reduction of albumin binding.
J.Med.Chem., 49, 2006
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4N0O
 | | Complex structure of Arterivirus nonstructural protein 10 (helicase) with DNA | | Descriptor: | CALCIUM ION, DNA, Replicase polyprotein 1ab, ... | | Authors: | Deng, Z, Chen, Z. | | Deposit date: | 2013-10-02 | | Release date: | 2014-01-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structural basis for the regulatory function of a complex zinc-binding domain in a replicative arterivirus helicase resembling a nonsense-mediated mRNA decay helicase.
Nucleic Acids Res., 42, 2014
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4N0N
 | | Crystal structure of Arterivirus nonstructural protein 10 (helicase) | | Descriptor: | MAGNESIUM ION, Replicase polyprotein 1ab, SULFATE ION, ... | | Authors: | Deng, Z, Chen, Z. | | Deposit date: | 2013-10-02 | | Release date: | 2014-01-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis for the regulatory function of a complex zinc-binding domain in a replicative arterivirus helicase resembling a nonsense-mediated mRNA decay helicase.
Nucleic Acids Res., 42, 2014
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6LN1
 | | A natural inhibitor of DYRK1A for treatment of diabetes mellitus | | Descriptor: | 1,3,5,8-tetrakis(oxidanyl)xanthen-9-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Li, H, Chen, L.X, Zheng, M.Z, Zhang, Q.Z, Zhang, C.L, Wu, C.R, Yang, K.Y, Song, Z.R, Wang, Q.Q, Li, C, Zhou, Y.R, Chen, J.C. | | Deposit date: | 2019-12-28 | | Release date: | 2021-10-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.699 Å) | | Cite: | A natural DYRK1A inhibitor as a potential stimulator for beta-cell proliferation in diabetes.
Clin Transl Med, 11, 2021
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8X73
 | | Crystal structure of Peroxiredoxin I in complex with compound 19-069 | | Descriptor: | Peroxiredoxin-1, methyl (2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]-3-oxidanyl-propanoate | | Authors: | Zhang, H, Luo, C. | | Deposit date: | 2023-11-22 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Discovery of a Novel Orally Bioavailable FLT3-PROTAC Degrader for Efficient Treatment of Acute Myeloid Leukemia and Overcoming Resistance of FLT3 Inhibitors.
J.Med.Chem., 67, 2024
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8TTZ
 | | Crystal structure of monkey TLR7 ectodomain with compound 20 | | Descriptor: | (3S)-3-({5-amino-1-[(2-methoxy-4-{[(oxan-4-yl)amino]methyl}phenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidin-7-yl}amino)hexan-1-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Critton, D.A. | | Deposit date: | 2023-08-15 | | Release date: | 2024-02-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.14 Å) | | Cite: | Discovery of Novel TLR7 Agonists as Systemic Agent for Combination With aPD1 for Use in Immuno-oncology.
Acs Med.Chem.Lett., 15, 2024
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8X71
 | | Crystal structure of Peroxiredoxin I in complex with compound 19-064 | | Descriptor: | Peroxiredoxin-1, methyl 3-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]oxetane-3-carboxylate | | Authors: | Zhang, H, Luo, C. | | Deposit date: | 2023-11-22 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Discovery of a Novel Orally Bioavailable FLT3-PROTAC Degrader for Efficient Treatment of Acute Myeloid Leukemia and Overcoming Resistance of FLT3 Inhibitors.
J.Med.Chem., 67, 2024
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5IUZ
 | | STRUCTURE OF P450 2B4 F202W MUTANT (CYMAL-5) | | Descriptor: | 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Jang, H.-H, Halpert, J.R, Shah, M.B. | | Deposit date: | 2016-03-18 | | Release date: | 2016-06-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Effect of detergent binding on cytochrome P450 2B4 structure as analyzed by X-ray crystallography and deuterium-exchange mass spectrometry.
Biophys.Chem., 216, 2016
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5J6D
 | | Discovery of acyl guanidine tryptophan hydroxylase-1 inhibitors | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[(N-{[2-(3-methoxyphenoxy)-6-(piperidin-1-yl)phenyl]methyl}carbamimidoyl)carbamoyl]-L-phenylalanine, FE (III) ION, ... | | Authors: | Stein, A.J, Goldberg, D.R, De Lombaert, S. | | Deposit date: | 2016-04-04 | | Release date: | 2016-05-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of acyl guanidine tryptophan hydroxylase-1 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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5IUT
 | | STRUCTURE OF P450 2B4 F202W MUTANT | | Descriptor: | 3,6,9,12,15,18-hexaoxahexacosan-1-ol, Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Jang, H.-H, Halpert, J.R, Shah, M.B. | | Deposit date: | 2016-03-18 | | Release date: | 2016-06-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Effect of detergent binding on cytochrome P450 2B4 structure as analyzed by X-ray crystallography and deuterium-exchange mass spectrometry.
Biophys.Chem., 216, 2016
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5L1I
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