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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6KKH
| Crystal structure of the oxalate bound malyl-CoA lyase from Roseiflexus castenholzii | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, HpcH/HpaI aldolase, MAGNESIUM ION, ... | Authors: | Tang, W.R, Wang, Z.G, Zhang, C.Y, Wang, C. | Deposit date: | 2019-07-25 | Release date: | 2019-09-04 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | The C-terminal domain conformational switch revealed by the crystal structure of malyl-CoA lyase from Roseiflexus castenholzii. Biochem.Biophys.Res.Commun., 518, 2019
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6JUH
| structure of CavAb in complex with efonidipine | Descriptor: | 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-[phenyl-(phenylmethyl)amino]ethyl (4~{R})-5-(5,5-dimethyl-2-oxidanylidene-1,3,2$l^{5}-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate, ... | Authors: | Tang, L, Xu, F. | Deposit date: | 2019-04-13 | Release date: | 2019-11-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural basis for efonidipine block of a voltage-gated Ca2+channel. Biochem.Biophys.Res.Commun., 513, 2019
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6KIN
| Crystal structure of the tri-functional malyl-CoA lyase from Roseiflexus castenholzii | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, HpcH/HpaI aldolase | Authors: | Tang, W.R, Zhang, C.Y, Wang, C, Xu, X.L. | Deposit date: | 2019-07-19 | Release date: | 2019-09-04 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.527 Å) | Cite: | The C-terminal domain conformational switch revealed by the crystal structure of malyl-CoA lyase from Roseiflexus castenholzii. Biochem.Biophys.Res.Commun., 518, 2019
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6KIK
| Crystal structure of a thermostable aldo-keto reductase Tm1743 in complex with inhibitor tolrestat | Descriptor: | Oxidoreductase, aldo/keto reductase family, TOLRESTAT | Authors: | Zhang, C.Y, Liu, X.M, Wang, C, Tang, W.R. | Deposit date: | 2019-07-18 | Release date: | 2019-09-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.601 Å) | Cite: | Tolrestat acts atypically as a competitive inhibitor of the thermostable aldo-keto reductase Tm1743 from Thermotoga maritima. Febs Lett., 594, 2020
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6KIY
| Crystal structure of a thermostable aldo-keto reductase Tm1743 in complex with inhibitor Epalrestat | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Oxidoreductase, aldo/keto reductase family, ... | Authors: | Zhang, C.Y, Liu, X.M, Wang, C, Min, Z.Z, Xu, X.L. | Deposit date: | 2019-07-20 | Release date: | 2019-09-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Tolrestat acts atypically as a competitive inhibitor of the thermostable aldo-keto reductase Tm1743 from Thermotoga maritima. Febs Lett., 594, 2020
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6KY6
| Crystal structure of a thermostable aldo-keto reductase Tm1743 in complexs with inhibitor epalrestat in space group P3221cc | Descriptor: | 2,5-diketo-D-gluconic acid reductase, CHLORIDE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Zhang, C.Y, Min, Z.Z, Liu, X.M, Wang, C, Tang, W.R. | Deposit date: | 2019-09-16 | Release date: | 2019-10-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Tolrestat acts atypically as a competitive inhibitor of the thermostable aldo-keto reductase Tm1743 from Thermotoga maritima. Febs Lett., 594, 2020
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6ML6
| ZBTB24 Zinc Fingers 4-8 with 19+1mer DNA Oligonucleotide (Sequence 4 with a CpA 5mC Modification) | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*AP*CP*GP*(5CM)P*AP*GP*GP*TP*CP*CP*TP*GP*GP*AP*CP*GP*AP*AP*TP*T)-3'), DNA (5'-D(*TP*AP*AP*TP*TP*CP*GP*TP*CP*CP*AP*GP*GP*AP*CP*CP*TP*GP*CP*G)-3'), ... | Authors: | Horton, J.R, Cheng, X, Ren, R. | Deposit date: | 2018-09-26 | Release date: | 2019-07-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Structural basis of specific DNA binding by the transcription factor ZBTB24. Nucleic Acids Res., 47, 2019
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6ML5
| ZBTB24 Zinc Fingers 4-8 with 19+1mer DNA Oligonucleotide (Sequence 4) | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*AP*CP*GP*CP*AP*GP*GP*TP*CP*CP*TP*GP*GP*AP*CP*GP*AP*AP*TP*T)-3'), DNA (5'-D(*TP*AP*AP*TP*TP*CP*GP*TP*CP*CP*AP*GP*GP*AP*CP*CP*TP*GP*CP*G)-3'), ... | Authors: | Horton, J.R, Cheng, X, Ren, R. | Deposit date: | 2018-09-26 | Release date: | 2019-07-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural basis of specific DNA binding by the transcription factor ZBTB24. Nucleic Acids Res., 47, 2019
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6ML4
| BTB24 Zinc Fingers 4-8 with 19+1mer DNA Oligonucleotide (Sequence 3) | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*AP*CP*GP*CP*AP*GP*GP*TP*CP*CP*TP*GP*GP*AP*CP*GP*AP*AP*GP*C)-3'), DNA (5'-D(*TP*GP*CP*TP*TP*CP*GP*TP*CP*CP*AP*GP*GP*AP*CP*CP*TP*GP*CP*G)-3'), ... | Authors: | Horton, J.R, Cheng, X, Ren, R. | Deposit date: | 2018-09-26 | Release date: | 2019-07-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.482 Å) | Cite: | Structural basis of specific DNA binding by the transcription factor ZBTB24. Nucleic Acids Res., 47, 2019
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6ML2
| ZBTB24 Zinc Fingers 4-8 with 19+1mer DNA Oligonucleotide (Sequence 1) | Descriptor: | DNA (5'-D(*AP*CP*GP*CP*AP*GP*GP*TP*CP*CP*TP*GP*GP*CP*AP*GP*CP*TP*AP*A)-3'), DNA (5'-D(*TP*TP*TP*AP*GP*CP*TP*GP*CP*CP*AP*GP*GP*AP*CP*CP*TP*GP*CP*G)-3'), ZINC ION, ... | Authors: | Horton, J.R, Cheng, X, Ren, R. | Deposit date: | 2018-09-26 | Release date: | 2019-07-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.874 Å) | Cite: | Structural basis of specific DNA binding by the transcription factor ZBTB24. Nucleic Acids Res., 47, 2019
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6ML7
| ZBTB24 Zinc Fingers 4-8 with 19+1mer DNA Oligonucleotide (Sequence 4 with a CpG 5mC Modification) | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, DNA (5'-D(*AP*CP*GP*CP*AP*GP*GP*TP*CP*CP*TP*GP*GP*AP*(5CM)P*GP*AP*AP*TP*T)-3'), ... | Authors: | Horton, J.R, Cheng, X, Ren, R. | Deposit date: | 2018-09-26 | Release date: | 2019-07-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural basis of specific DNA binding by the transcription factor ZBTB24. Nucleic Acids Res., 47, 2019
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6ML3
| ZBTB24 Zinc Fingers 4-8 with 19+1mer DNA Oligonucleotide (Sequence 2) | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*AP*CP*GP*CP*AP*GP*GP*TP*CP*CP*TP*GP*GP*AP*AP*GP*CP*TP*AP*A)-3'), DNA (5'-D(*TP*TP*TP*AP*GP*CP*TP*TP*CP*CP*AP*GP*GP*AP*CP*CP*TP*GP*CP*G)-3'), ... | Authors: | Horton, J.R, Cheng, X, Ren, R. | Deposit date: | 2018-09-26 | Release date: | 2019-07-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.683 Å) | Cite: | Structural basis of specific DNA binding by the transcription factor ZBTB24. Nucleic Acids Res., 47, 2019
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4E2A
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7DNO
| Characterization of Peptide Ligands Against WDR5 Isolated Using Phage Display Technique | Descriptor: | CYS-ARG-THR-LEU-PRO-PHE, WD repeat-containing protein 5 | Authors: | Cao, J, Cao, D, Xiong, B, Li, Y, Fan, T. | Deposit date: | 2020-12-10 | Release date: | 2021-02-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Phage-Display Based Discovery and Characterization of Peptide Ligands against WDR5. Molecules, 26, 2021
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7DPV
| SARS-CoV-2 3CL protease (3CLpro) in complex with 7-O-methyl-dihydromyricetin | Descriptor: | (2S,3S)-3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one, 3C-like proteinase | Authors: | Su, H.X, Zhao, W.F, Xie, H, Li, M.J, Xu, Y.C. | Deposit date: | 2020-12-21 | Release date: | 2021-05-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease. Nat Commun, 12, 2021
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7DPP
| SARS-CoV-2 3CL protease (3CLpro) in complex with myricetin | Descriptor: | 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, 3C-like proteinase | Authors: | Su, H.X, Zhao, W.F, Xie, H, Li, M.J, Xu, Y.C. | Deposit date: | 2020-12-21 | Release date: | 2021-05-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease. Nat Commun, 12, 2021
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7DPU
| SARS-CoV-2 3CL protease (3CLpro) in complex with 7-O-methyl-myricetin | Descriptor: | 3C-like proteinase, 7-methoxy-3,5-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one, GLYCEROL | Authors: | Su, H.X, Zhao, W.F, Xie, H, Li, M.J, Xu, Y.C. | Deposit date: | 2020-12-21 | Release date: | 2021-05-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease. Nat Commun, 12, 2021
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7TTI
| Human KCC1 bound with VU0463271 In an outward-open state | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)sulfanyl]acetamide, Solute carrier family 12 member 4 | Authors: | Zhao, Y.X, Cao, E.H. | Deposit date: | 2022-02-01 | Release date: | 2022-06-29 | Last modified: | 2022-07-13 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Structure of the human cation-chloride cotransport KCC1 in an outward-open state. Proc.Natl.Acad.Sci.USA, 119, 2022
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7TTH
| Human potassium-chloride cotransporter 1 in inward-open state | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, POTASSIUM ION, Solute carrier family 12 member 4 | Authors: | Zhao, Y.X, Cao, E.H. | Deposit date: | 2022-02-01 | Release date: | 2022-06-29 | Last modified: | 2022-07-13 | Method: | ELECTRON MICROSCOPY (3.25 Å) | Cite: | Structure of the human cation-chloride cotransport KCC1 in an outward-open state. Proc.Natl.Acad.Sci.USA, 119, 2022
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7TWD
| Structure of AAGAB C-terminal dimerization domain | Descriptor: | Alpha- and gamma-adaptin-binding protein p34, PHOSPHATE ION | Authors: | Tian, Y, Yin, Q. | Deposit date: | 2022-02-07 | Release date: | 2023-01-18 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Oligomer-to-monomer transition underlies the chaperone function of AAGAB in AP1/AP2 assembly. Proc.Natl.Acad.Sci.USA, 120, 2023
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2PE0
| CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) 5-Hydroxy-3-[1-(1H-pyrrol-2-yl)-eth-(Z)-ylidene]-1,3-dihydro-indol-2-one COMPLEX | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-ONE, GLYCEROL, ... | Authors: | Whitlow, M, Adler, M. | Deposit date: | 2007-04-01 | Release date: | 2007-06-12 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 1: Design, synthesis and biological activity. Bioorg.Med.Chem.Lett., 17, 2007
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2PE1
| CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) {2-Oxo-3-[1-(1H-pyrrol-2-yl)-eth-(Z)-ylidene]-2,3-dihydro-1H-indol-5-yl}-urea {BX-517} COMPLEX | Descriptor: | 1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL}UREA, 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, ... | Authors: | Whitlow, M, Adler, M. | Deposit date: | 2007-04-01 | Release date: | 2007-06-12 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 1: Design, synthesis and biological activity. Bioorg.Med.Chem.Lett., 17, 2007
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