3TYE
| Dihydropteroate Synthase in complex with DHP-STZ | Descriptor: | 2-amino-6-methylidene-6,7-dihydropteridin-4(3H)-one, 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide, 4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide, ... | Authors: | Yun, M.-K, White, S.W. | Deposit date: | 2011-09-24 | Release date: | 2012-03-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Catalysis and sulfa drug resistance in dihydropteroate synthase. Science, 335, 2012
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3TYU
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3TYC
| Dihydropteroate Synthase in complex with DHP+ | Descriptor: | 2-amino-6-methylidene-6,7-dihydropteridin-4(3H)-one, Dihydropteroate synthase, SULFATE ION | Authors: | Yun, M.-K, White, S.W. | Deposit date: | 2011-09-24 | Release date: | 2012-03-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.303 Å) | Cite: | Catalysis and sulfa drug resistance in dihydropteroate synthase. Science, 335, 2012
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7SET
| SARS-CoV-2 Main Protease (Mpro) in Complex with ML1000 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase, CHLORIDE ION | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2021-10-01 | Release date: | 2022-10-05 | Last modified: | 2024-04-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
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7SF1
| SARS-CoV-2 Main Protease (Mpro) in Complex with ML1001 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2021-10-02 | Release date: | 2022-10-05 | Last modified: | 2024-04-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
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7SF3
| SARS-CoV-2 Main Protease (Mpro) in Complex with ML1006m | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-3-hydroxy-4-(methylamino)-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase, CHLORIDE ION | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2021-10-02 | Release date: | 2022-10-05 | Last modified: | 2024-04-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
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3TYD
| Dihydropteroate Synthase in complex with PPi and DHP+ | Descriptor: | 2-amino-6-methylidene-6,7-dihydropteridin-4(3H)-one, Dihydropteroate synthase, PYROPHOSPHATE 2-, ... | Authors: | Yun, M.-K, White, S.W. | Deposit date: | 2011-09-24 | Release date: | 2012-03-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Catalysis and sulfa drug resistance in dihydropteroate synthase. Science, 335, 2012
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3UDE
| Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1B | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine, ACETATE ION | Authors: | Shaw, G, Shi, G, Ji, X. | Deposit date: | 2011-10-28 | Release date: | 2012-01-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.881 Å) | Cite: | Bisubstrate analogue inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: New design with improved properties. Bioorg.Med.Chem., 20, 2012
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3UD5
| Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1A | Descriptor: | 1,2-ETHANEDIOL, 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 5'-S-[1-(2-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine | Authors: | Shaw, G, Shi, G, Ji, X. | Deposit date: | 2011-10-27 | Release date: | 2012-01-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Bisubstrate analogue inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: New design with improved properties. Bioorg.Med.Chem., 20, 2012
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8HRD
| Crystal structure of the receptor binding domain of SARS-CoV-2 Delta variant in complex with IMCAS74 Fab and W14 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, IMCAS74 Fab heavy chain, IMCAS74 Fab light chain, ... | Authors: | Zhao, R.C, Wu, L.L, Han, P. | Deposit date: | 2022-12-15 | Release date: | 2023-12-20 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.86 Å) | Cite: | Defining a de novo non-RBM antibody as RBD-8 and its synergistic rescue of immune-evaded antibodies to neutralize Omicron SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
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5X4R
| Structure of the N-terminal domain (NTD) of MERS-CoV spike protein | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, S protein | Authors: | Yuan, Y, Zhang, Y, Qi, J, Shi, Y, Gao, G.F. | Deposit date: | 2017-02-14 | Release date: | 2017-05-03 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Cryo-EM structures of MERS-CoV and SARS-CoV spike glycoproteins reveal the dynamic receptor binding domains Nat Commun, 8, 2017
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5XJ7
| Crystal structure of PlsY (YgiH), an integral membrane glycerol 3-phosphate acyltransferase - the acyl phosphate form | Descriptor: | (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, Glycerol-3-phosphate acyltransferase, PHOSPHATE ION, ... | Authors: | Tang, Y, Li, Z, Li, D. | Deposit date: | 2017-04-30 | Release date: | 2017-12-06 | Method: | X-RAY DIFFRACTION (1.772 Å) | Cite: | Structural insights into the committed step of bacterial phospholipid biosynthesis. Nat Commun, 8, 2017
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5XJ9
| Crystal structure of PlsY (YgiH), an integral membrane glycerol 3-phosphate acyltransferase - the orthophosphate form | Descriptor: | (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, Glycerol-3-phosphate acyltransferase, PHOSPHATE ION | Authors: | Li, Z, Tang, Y, Li, D. | Deposit date: | 2017-04-30 | Release date: | 2017-12-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Structural insights into the committed step of bacterial phospholipid biosynthesis. Nat Commun, 8, 2017
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8HOY
| Cryo-EM structure of monkeypox virus DNA replication holoenzyme F8, A22 and E4 complex without DNA at 2.76 angostram | Descriptor: | DNA polymerase, DNA polymerase processivity factor component A20, E4R | Authors: | Xu, Y, Wu, Y, Zhang, Y, Fan, R, Yang, Y, Li, D, Yang, B, Zhang, Z, Dong, C. | Deposit date: | 2022-12-11 | Release date: | 2023-12-13 | Method: | ELECTRON MICROSCOPY (2.76 Å) | Cite: | Structure of DNA replication machinery from human monkeypox virus To Be Published
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8HPA
| Monkeypox virus DNA replication holoenzyme F8, A22 and E4 complex in a DNA binding form | Descriptor: | DNA (5'-D(*CP*GP*AP*TP*CP*CP*TP*TP*CP*CP*CP*CP*TP*AP*C)-3'), DNA (5'-D(P*AP*TP*GP*GP*TP*AP*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*CP*G)-3'), DNA polymerase, ... | Authors: | Xu, Y, Wu, Y, Zhang, Y, Fan, R, Yang, Y, Li, D, Yang, B, Zhang, Z, Dong, C. | Deposit date: | 2022-12-12 | Release date: | 2024-01-31 | Method: | ELECTRON MICROSCOPY (3.01 Å) | Cite: | Structure of DNA replication machinery from human monkeypox virus To Be Published
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8HJ1
| GPR21(wt) and Gs complex | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ... | Authors: | Chen, B, Lin, X, Xu, F. | Deposit date: | 2022-11-22 | Release date: | 2023-12-27 | Method: | ELECTRON MICROSCOPY (3.27 Å) | Cite: | Cryo-EM structures of orphan GPR21 signaling complexes. Nat Commun, 14, 2023
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2FTU
| solution structure of domain 3 of RAP | Descriptor: | Alpha-2-macroglobulin receptor-associated protein, domain 3 | Authors: | Lee, D, Walsh, J.D, Wang, Y.-X. | Deposit date: | 2006-01-24 | Release date: | 2006-05-09 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | RAP uses a histidine switch to regulate its interaction with LRP in the ER and Golgi. Mol.Cell, 22, 2006
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5XJ5
| Crystal structure of PlsY (YgiH), an integral membrane glycerol 3-phosphate acyltransferase - the monoacylglycerol form | Descriptor: | (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, GLYCINE, Glycerol-3-phosphate acyltransferase, ... | Authors: | Li, Z, Li, D. | Deposit date: | 2017-04-30 | Release date: | 2017-12-06 | Method: | X-RAY DIFFRACTION (1.481 Å) | Cite: | Structural insights into the committed step of bacterial phospholipid biosynthesis. Nat Commun, 8, 2017
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7BPI
| The crystal structue of PDE10A complexed with 14 | Descriptor: | 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline, MAGNESIUM ION, ZINC ION, ... | Authors: | Yang, Y, Zhang, S, Zhou, Q, Huang, Y.-Y, Guo, L, Luo, H.-B. | Deposit date: | 2020-03-22 | Release date: | 2021-01-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.4000864 Å) | Cite: | Discovery of highly selective and orally available benzimidazole-based phosphodiesterase 10 inhibitors with improved solubility and pharmacokinetic properties for treatment of pulmonary arterial hypertension. Acta Pharm Sin B, 10, 2020
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8X6V
| Crystal structure of GlacPETase | Descriptor: | GlacPETase | Authors: | Qi, X, Zhou, N.Y. | Deposit date: | 2023-11-22 | Release date: | 2024-02-14 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.797 Å) | Cite: | The unique salt bridge network in GlacPETase: a key to its stability. Appl.Environ.Microbiol., 90, 2024
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8HTR
| Crystal structure of Bcl2 in complex with S-9c | Descriptor: | 4-[4-[(2~{S})-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide, Apoptosis regulator Bcl-2 | Authors: | Liu, J, Xu, M, Feng, Y, Liu, Y. | Deposit date: | 2022-12-21 | Release date: | 2024-05-15 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of the Clinical Candidate Sonrotoclax (BGB-11417), a Highly Potent and Selective Inhibitor for Both WT and G101V Mutant Bcl-2. J.Med.Chem., 67, 2024
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8HTS
| Crystal structure of Bcl2 in complex with S-10r | Descriptor: | 4-[2-[(2~{S})-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide, Apoptosis regulator Bcl-2 | Authors: | Liu, J, Xu, M, Feng, Y, Liu, Y. | Deposit date: | 2022-12-21 | Release date: | 2024-05-15 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Discovery of the Clinical Candidate Sonrotoclax (BGB-11417), a Highly Potent and Selective Inhibitor for Both WT and G101V Mutant Bcl-2. J.Med.Chem., 67, 2024
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6W50
| FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((10R,14S)- 14-(4-(3-CHLORO-2,6-DIFLUOROPHENYL)-6-OXO-3,6-DIHYDRO- 1(2H)-PYRIDINYL)-10-METHYL-9-OXO-8,16- DIAZATRICYCLO[13.3.1.0~2,7~]NONADECA-1(19),2,4,6,15,17- HEXAEN-5-YL)CARBAMATE | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2020-03-12 | Release date: | 2020-06-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of a High Affinity, Orally Bioavailable Macrocyclic FXIa Inhibitor with Antithrombotic Activity in Preclinical Species. J.Med.Chem., 63, 2020
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5JHU
| Potent, Reversible MetAP2 Inhibitors via FBDD | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Dougan, D.R. | Deposit date: | 2016-04-21 | Release date: | 2016-05-25 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 1. Bioorg.Med.Chem.Lett., 26, 2016
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2QMD
| Structure of BACE Bound to SCH722924 | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2R)-2-[(2R,4R)-4-(BENZYLOXY)PYRROLIDIN-2-YL]-1-(3,5-DIFLUOROBENZYL)-2-HYDROXYETHYL]-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE | Authors: | Strickland, C.O, Iserloh, U. | Deposit date: | 2007-07-16 | Release date: | 2008-03-11 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Potent pyrrolidine- and piperidine-based BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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