8CZL
 
 | | Human LanCL1 bound to methyl glutathione (MeGSH) | | Descriptor: | Glutathione S-transferase LANCL1, L-GAMMA-GLUTAMYL-S-METHYLCYSTEINYLGLYCINE, ZINC ION | | Authors: | Ongpipattanakul, C, Nair, S.K. | | Deposit date: | 2022-05-24 | | Release date: | 2023-01-25 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | The mechanism of thia-Michael addition catalyzed by LanC enzymes.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8D19
 | | Human LanCL1 bound to GSH | | Descriptor: | GLUTATHIONE, Glutathione S-transferase LANCL1, ZINC ION | | Authors: | Ongpipattanakul, C, Nair, S.K. | | Deposit date: | 2022-05-26 | | Release date: | 2023-01-25 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | The mechanism of thia-Michael addition catalyzed by LanC enzymes.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8D0V
 | | Human LanCL1 C264A mutant bound to GSH | | Descriptor: | GLUTATHIONE, Glutathione S-transferase LANCL1, ZINC ION | | Authors: | Ongpipattanakul, C, Nair, S.K. | | Deposit date: | 2022-05-26 | | Release date: | 2023-01-25 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | The mechanism of thia-Michael addition catalyzed by LanC enzymes.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5YQO
 | | Crystal structure of Sirt2 in complex with selective inhibitor L5C | | Descriptor: | N-[4-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide, NAD-dependent protein deacetylase sirtuin-2, ZINC ION | | Authors: | Wang, H, Yu, Y, Li, G, Chen, Q. | | Deposit date: | 2017-11-07 | | Release date: | 2018-10-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.483 Å) | | Cite: | X-ray crystal structure guided discovery of new selective, substrate-mimicking sirtuin 2 inhibitors that exhibit activities against non-small cell lung cancer cells.
Eur J Med Chem, 155, 2018
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5YQM
 | | Crystal structure of Sirt2 in complex with selective inhibitor A29 | | Descriptor: | 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenylsulfanylphenyl)ethanamide, BETA-MERCAPTOETHANOL, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Wang, H, Yu, Y, Li, G, chen, Q. | | Deposit date: | 2017-11-07 | | Release date: | 2018-10-17 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.735 Å) | | Cite: | X-ray crystal structure guided discovery of new selective, substrate-mimicking sirtuin 2 inhibitors that exhibit activities against non-small cell lung cancer cells.
Eur J Med Chem, 155, 2018
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5YQL
 | | Crystal structure of Sirt2 in complex with selective inhibitor A2I | | Descriptor: | 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(phenoxymethyl)phenyl]ethanamide, BETA-MERCAPTOETHANOL, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Wang, H, Yu, Y, Li, G, Chen, Q. | | Deposit date: | 2017-11-07 | | Release date: | 2018-10-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.601 Å) | | Cite: | X-ray crystal structure guided discovery of new selective, substrate-mimicking sirtuin 2 inhibitors that exhibit activities against non-small cell lung cancer cells.
Eur J Med Chem, 155, 2018
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8DSO
 | | Structure of cIAP1, BTK and BCCov | | Descriptor: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide bound form, Baculoviral IAP repeat-containing protein 2, Tyrosine-protein kinase BTK, ... | | Authors: | Schiemer, J.S, Calabrese, M.F. | | Deposit date: | 2022-07-22 | | Release date: | 2023-03-08 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.334 Å) | | Cite: | A covalent BTK ternary complex compatible with targeted protein degradation.
Nat Commun, 14, 2023
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8DSF
 | | Structure of cIAP1 with BCCov | | Descriptor: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide unbound form, Baculoviral IAP repeat-containing protein 2, ZINC ION | | Authors: | Schiemer, J.S, Calabrese, M.F. | | Deposit date: | 2022-07-22 | | Release date: | 2023-03-08 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A covalent BTK ternary complex compatible with targeted protein degradation.
Nat Commun, 14, 2023
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5ZAT
 | | Crystal structure of 5-carboxylcytosine containing decamer dsDNA | | Descriptor: | DNA (5'-D(*CP*CP*AP*GP*(CAC)P*GP*CP*TP*GP*G)-3') | | Authors: | Fu, T.R, Zhang, L. | | Deposit date: | 2018-02-08 | | Release date: | 2019-02-13 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | Thymine DNA glycosylase recognizes the geometry alteration of minor grooves induced by 5-formylcytosine and 5-carboxylcytosine.
Chem Sci, 10, 2019
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8DL5
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5KQG
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5ZAS
 | | Crystal structure of 5-formylcytosine containing decamer dsDNA | | Descriptor: | BICARBONATE ION, DNA (5'-D(*CP*CP*AP*GP*(5FC)P*GP*CP*TP*GP*G)-3') | | Authors: | Fu, T.R, Zhang, L. | | Deposit date: | 2018-02-08 | | Release date: | 2019-02-13 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Thymine DNA glycosylase recognizes the geometry alteration of minor grooves induced by 5-formylcytosine and 5-carboxylcytosine.
Chem Sci, 10, 2019
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5KQL
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5KQP
 | | Crystal structure of Apo-form LMW-PTP | | Descriptor: | Low molecular weight phosphotyrosine protein phosphatase | | Authors: | Wang, J, Zhang, Z.-Y, Yu, Z.-H. | | Deposit date: | 2016-07-06 | | Release date: | 2016-10-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.052 Å) | | Cite: | Inhibition of low molecular weight protein tyrosine phosphatase by an induced-fit mechanism.
J.Med.Chem., 2016
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5KQM
 | | Co-crystal structure of LMW-PTP in complex with MES | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Low molecular weight phosphotyrosine protein phosphatase | | Authors: | Wang, J, Zhang, Z.-Y, Yu, Z.-H. | | Deposit date: | 2016-07-06 | | Release date: | 2016-10-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Inhibition of low molecular weight protein tyrosine phosphatase by an induced-fit mechanism.
J.Med.Chem., 2016
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8FBF
 | | Crystal structure of OrfX2 from Clostridium botulinum E1 | | Descriptor: | Neurotoxin complex component Orf-X2, SULFATE ION | | Authors: | Lam, K.H, Gao, L. | | Deposit date: | 2022-11-29 | | Release date: | 2022-12-21 | | Last modified: | 2023-03-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structures of OrfX1, OrfX2 and the OrfX1-OrfX3 complex from the orfX gene cluster of botulinum neurotoxin E1.
Febs Lett., 597, 2023
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4YH3
 | | Crystal structure of human BRD4(1) in complex with 4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one (compound 19a) | | Descriptor: | 4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one, Bromodomain-containing protein 4 | | Authors: | White, A, Lakshminarasimhan, D, Suto, R.K. | | Deposit date: | 2015-02-26 | | Release date: | 2016-01-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of a new chemical series of BRD4(1) inhibitors using protein-ligand docking and structure-guided design.
Bioorg.Med.Chem.Lett., 25, 2015
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4YNL
 | | Crystal structure of the hood domain of Anabaena HetR in complex with the hexapeptide ERGSGR derived from PatS | | Descriptor: | Heterocyst differentiation control protein, Heterocyst inhibition-signaling peptide | | Authors: | Hu, H.X, Jiang, Y.L, Zhao, M.X, Zhang, C.C, Chen, Y, Zhou, C.Z. | | Deposit date: | 2015-03-10 | | Release date: | 2015-12-02 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural insights into HetR-PatS interaction involved in cyanobacterial pattern formation
Sci Rep, 5, 2015
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4YRV
 | | Crystal structure of Anabaena transcription factor HetR complexed with 21-bp DNA from hetP promoter | | Descriptor: | CALCIUM ION, DNA (5'-D(P*AP*TP*GP*AP*GP*GP*GP*GP*TP*TP*AP*GP*AP*CP*CP*CP*CP*TP*CP*GP*C)-3'), DNA (5'-D(P*GP*CP*GP*AP*GP*GP*GP*GP*TP*CP*TP*AP*AP*CP*CP*CP*CP*TP*CP*AP*T)-3'), ... | | Authors: | Hu, H.X, Jiang, Y.L, Zhao, M.X, Zhang, C.C, Chen, Y, Zhou, C.Z. | | Deposit date: | 2015-03-16 | | Release date: | 2015-12-02 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural insights into HetR-PatS interaction involved in cyanobacterial pattern formation
Sci Rep, 5, 2015
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4WXX
 | | The crystal structure of human DNMT1(351-1600) | | Descriptor: | DNA (cytosine-5)-methyltransferase 1, S-ADENOSYL-L-HOMOCYSTEINE, ZINC ION | | Authors: | Zhang, Z.M, Song, J. | | Deposit date: | 2014-11-14 | | Release date: | 2015-07-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.622 Å) | | Cite: | Crystal Structure of Human DNA Methyltransferase 1.
J.Mol.Biol., 427, 2015
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4YH4
 | | Crystal structure of human BRD4(1) in complex with 4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one (compound 19d) | | Descriptor: | 4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one, Bromodomain-containing protein 4, GLYCEROL, ... | | Authors: | Lakshminarasimhan, D, White, A, Suto, R.K. | | Deposit date: | 2015-02-26 | | Release date: | 2016-01-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Discovery of a new chemical series of BRD4(1) inhibitors using protein-ligand docking and structure-guided design.
Bioorg.Med.Chem.Lett., 25, 2015
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3BXV
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8GOF
 | | Structure of hSLC19A1+PMX | | Descriptor: | 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID, Reduced folate transporter | | Authors: | Zhang, Q.X, Zhang, X.Y, Zhu, Y.L, Sun, P.P, Gao, A, Zhang, L.G, Gao, P. | | Deposit date: | 2022-08-24 | | Release date: | 2022-10-05 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Recognition of cyclic dinucleotides and folates by human SLC19A1.
Nature, 612, 2022
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8GOE
 | | Structure of hSLC19A1+5-MTHF | | Descriptor: | N-[4-({[(6S)-2-AMINO-4-HYDROXY-5-METHYL-5,6,7,8-TETRAHYDROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID, Reduced folate transporter | | Authors: | Zhang, Q.X, Zhang, X.Y, Zhu, Y.L, Sun, P.P, Gao, A, Zhang, L.G, Gao, P. | | Deposit date: | 2022-08-24 | | Release date: | 2022-10-05 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Recognition of cyclic dinucleotides and folates by human SLC19A1.
Nature, 612, 2022
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7XDK
 | | Cryo-EM structure of SARS-CoV-2 Delta Spike protein in complex with BA7054 and BA7125 fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BA7054 fab, ... | | Authors: | Liu, Z, Lui, S, Gao, Y. | | Deposit date: | 2022-03-27 | | Release date: | 2023-03-01 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Biparatopic antibody BA7208/7125 effectively neutralizes SARS-CoV-2 variants including Omicron BA.1-BA.5.
Cell Discov, 9, 2023
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