4W85
 
 | | Crystal structure of XEG5A, a GH5 xyloglucan-specific endo-beta-1,4-glucanase from ruminal metagenomic library, in complex with glucose | | Descriptor: | MAGNESIUM ION, Xyloglucan-specific endo-beta-1,4-glucanase, beta-D-glucopyranose | | Authors: | Santos, C.R, Cordeiro, R.L, Wong, D.W.S, Murakami, M.T. | | Deposit date: | 2014-08-22 | | Release date: | 2015-03-11 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structural Basis for Xyloglucan Specificity and alpha-d-Xylp(1 6)-d-Glcp Recognition at the -1 Subsite within the GH5 Family.
Biochemistry, 54, 2015
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8VBG
 | | Kinetic intermediate states of HIV-1 RT DNA synthesis captured by cryo-EM | | Descriptor: | 2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]adenosine, DNA (38-MER), HIV-1 reverse transcriptase P51 subunit, ... | | Authors: | Vergara, S, Zhou, X, Santiago, U, Conway, J.F, Sluis-Cremer, N, Calero, G. | | Deposit date: | 2023-12-12 | | Release date: | 2024-12-11 | | Last modified: | 2024-12-18 | | Method: | ELECTRON MICROSCOPY (2.4 Å) | | Cite: | Structural basis of deoxynucleotide addition by HIV-1 RT during reverse transcription.
Nat Commun, 15, 2024
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8VBE
 | | Kinetic intermediate states of HIV-1 RT DNA synthesis captured by cryo-EM | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, DNA (39-MER), HIV-1 reverse transcriptase P51 subunit, ... | | Authors: | Vergara, S, Zhou, X, Santiago, U, Conway, J.F, Sluis-Cremer, N, Calero, G. | | Deposit date: | 2023-12-12 | | Release date: | 2024-12-11 | | Last modified: | 2024-12-18 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Structural basis of deoxynucleotide addition by HIV-1 RT during reverse transcription.
Nat Commun, 15, 2024
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8VBH
 | | Kinetic intermediate states of HIV-1 RT DNA synthesis captured by cryo-EM | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, DNA (38-MER), HIV-1 reverse transcriptase P51 subunit, ... | | Authors: | Vergara, S, Zhou, X, Santiago, U, Conway, J.F, Sluis-Cremer, N, Calero, G. | | Deposit date: | 2023-12-12 | | Release date: | 2024-12-11 | | Last modified: | 2024-12-18 | | Method: | ELECTRON MICROSCOPY (2.2 Å) | | Cite: | Structural basis of deoxynucleotide addition by HIV-1 RT during reverse transcription.
Nat Commun, 15, 2024
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8VBF
 | | Kinetic intermediate states of HIV-1 RT DNA synthesis captured by cryo-EM | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, DNA (40-MER), HIV-1 reverse transcriptase P51 subunit, ... | | Authors: | Vergara, S, Zhou, X, Santiago, U, Conway, J.F, Sluis-Cremer, N, Calero, G. | | Deposit date: | 2023-12-12 | | Release date: | 2024-12-11 | | Last modified: | 2024-12-18 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structural basis of deoxynucleotide addition by HIV-1 RT during reverse transcription.
Nat Commun, 15, 2024
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8VBI
 | | Kinetic intermediate states of HIV-1 RT DNA synthesis captured by cryo-EM | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, DNA (38-MER), HIV-1 reverse transcriptase P51 subunit, ... | | Authors: | Vergara, S, Zhou, X, Santiago, U, Conway, J.F, Sluis-Cremer, N, Calero, G. | | Deposit date: | 2023-12-12 | | Release date: | 2024-12-11 | | Last modified: | 2024-12-18 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | Structural basis of deoxynucleotide addition by HIV-1 RT during reverse transcription.
Nat Commun, 15, 2024
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7O2F
 | | Crystal structure of the human METTL3-METTL14 complex bound to Compound 22 (UZH2) | | Descriptor: | 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-bis(fluoranyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Dolbois, A, Caflisch, A. | | Deposit date: | 2021-03-30 | | Release date: | 2021-09-01 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors.
J.Med.Chem., 64, 2021
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7O09
 | | Crystal structure of the human METTL3-METTL14 complex bound to Compound 7 (ADO_AC_074) | | Descriptor: | 6-[4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(phenylmethyl)pyrimidin-4-amine, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Dolbois, A, Caflisch, A. | | Deposit date: | 2021-03-25 | | Release date: | 2021-09-01 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors.
J.Med.Chem., 64, 2021
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7O08
 | | Crystal structure of the human METTL3-METTL14 complex bound to Compound 5 (ADO_AB_075) | | Descriptor: | 4-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]amino]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-4-ol, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Dolbois, A, Caflisch, A. | | Deposit date: | 2021-03-25 | | Release date: | 2021-09-01 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors.
J.Med.Chem., 64, 2021
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7O2E
 | | Crystal structure of the human METTL3-METTL14 complex bound to Compound 21 (ADO_AD_089) | | Descriptor: | 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-fluoranyl-phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Dolbois, A, Caflisch, A. | | Deposit date: | 2021-03-30 | | Release date: | 2021-09-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors.
J.Med.Chem., 64, 2021
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7O0L
 | | Crystal structure of the human METTL3-METTL14 complex bound to Compound 8 (ADO_AC_093) | | Descriptor: | 4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Dolbois, A, Caflisch, A. | | Deposit date: | 2021-03-26 | | Release date: | 2021-09-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors.
J.Med.Chem., 64, 2021
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8HDE
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8CMX
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8ZQA
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9DR5
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9R0Q
 | | Paraoxonase-1 in complex with terbium(III) and 2-hydroxyquinoline | | Descriptor: | BROMIDE ION, CALCIUM ION, QUINOLIN-2(1H)-ONE, ... | | Authors: | Smerkolj, J, Pavsic, M, Golicnik, M. | | Deposit date: | 2025-04-24 | | Release date: | 2025-08-06 | | Last modified: | 2025-08-27 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Intramolecular sensitization and structure of a Tb 3+ /2-hydroxyquinoline conjugate in the paraoxonase 1 active site.
Dalton Trans, 54, 2025
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9PW6
 | | Myeloid cell leukemia-1 (Mcl-1) complexed with compound 8 | | Descriptor: | 7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-(2-methoxyethyl)-5-methyl-1H-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Zhao, B, Fesik, S.W. | | Deposit date: | 2025-08-04 | | Release date: | 2025-09-17 | | Method: | X-RAY DIFFRACTION (2.068 Å) | | Cite: | Discovery of Macrocyclic Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors that Demonstrate Potent Cellular Efficacy and In Vivo Activity in a Mouse Solid Tumor Xenograft Model.
J.Med.Chem., 68, 2025
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7M9L
 | | HIV-1 Protease WT (NL4-3) in Complex with LR4-15 | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.752 Å) | | Cite: | HIV-1 Protease WT (NL4-3) in Complex with LR4-15
To Be Published
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7M9Q
 | | HIV-1 Protease WT (NL4-3) in Complex with LR4-33 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}butan-2-yl]carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.952 Å) | | Cite: | HIV-1 Protease WT (NL4-3) in Complex with LR4-33
To Be Published
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7M9R
 | | HIV-1 Protease WT (NL4-3) in Complex with LR4-44 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butan-2-yl}carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.891 Å) | | Cite: | HIV-1 Protease WT (NL4-3) in Complex with LR4-44
To Be Published
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7ZWG
 | | The Crystal structure of RO4493940 bound to CK2alpha | | Descriptor: | (5~{Z})-5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, ... | | Authors: | Brear, P, Hyvonen, M. | | Deposit date: | 2022-05-19 | | Release date: | 2023-05-31 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Chemical proteomics reveals the target landscape of 1,000 kinase inhibitors.
Nat.Chem.Biol., 20, 2024
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4W8B
 | | Crystal structure of XEG5B, a GH5 xyloglucan-specific beta-1,4-glucanase from ruminal metagenomic library, in complex with XXLG | | Descriptor: | Exo-xyloglucanase, GLYCEROL, SULFATE ION, ... | | Authors: | Santos, C.R, Cordeiro, R.L, Wong, D.W.S, Murakami, M.T. | | Deposit date: | 2014-08-22 | | Release date: | 2015-03-11 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Structural Basis for Xyloglucan Specificity and alpha-d-Xylp(1 6)-d-Glcp Recognition at the -1 Subsite within the GH5 Family.
Biochemistry, 54, 2015
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4UVZ
 | | Crystal structure of human tankyrase 2 in complex with 5-amino-3- phenyl-1,2-dihydroisoquinolin-1-one | | Descriptor: | 5-AMINO-3-PHENYL-1,2-DIHYDROISOQUINOLIN-1-ONE, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | | Deposit date: | 2014-08-08 | | Release date: | 2015-07-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro.
Bioorg.Med.Chem., 23, 2015
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4UVO
 | | Crystal structure of human tankyrase 2 in complex with 5-amino-3-(4- methoxyphenyl)-1,2-dihydroisoquinolin-1-one | | Descriptor: | 5-amino-3-(4-methoxyphenyl)isoquinolin-1(2H)-one, GLYCEROL, SULFATE ION, ... | | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | | Deposit date: | 2014-08-07 | | Release date: | 2015-07-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro.
Bioorg.Med.Chem., 23, 2015
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7R59
 | | PARP2 catalytic domain in complex with OUL245 | | Descriptor: | GLYCEROL, Poly [ADP-ribose] polymerase 2, [1,2,4]triazolo[3,4-b][1,3]benzothiazol-6-ol | | Authors: | Galera-Prat, A, Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2022-02-10 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes.
J.Med.Chem., 66, 2023
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