7Q1M
 
 | | Crystal structure of human butyrylcholinesterase in complex with N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-2,2-diphenylacetamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F. | | Deposit date: | 2021-10-20 | | Release date: | 2022-11-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies.
Eur.J.Med.Chem., 249, 2023
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7Q1N
 | | Crystal structure of human butyrylcholinesterase in complex with N-[(2R)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-2,2-diphenylacetamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F. | | Deposit date: | 2021-10-20 | | Release date: | 2022-11-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies.
Eur.J.Med.Chem., 249, 2023
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7Q1P
 | | Crystal structure of human butyrylcholinesterase in complex with N-[(2R)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F. | | Deposit date: | 2021-10-20 | | Release date: | 2022-11-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies.
Eur.J.Med.Chem., 249, 2023
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7Q1O
 | | Crystal structure of human butyrylcholinesterase in complex with N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F. | | Deposit date: | 2021-10-20 | | Release date: | 2022-11-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies.
Eur.J.Med.Chem., 249, 2023
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7ETU
 | | The FK1 domain of FKBP51 in complex with peptide-inhibitor hit SFPFT | | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, peptide-inhibitor hit | | Authors: | Han, J.T, Zhu, Y.C, Pan, D.B, Xue, H.X, Wang, S, Liu, H.X, He, Y.X, Yao, X.J. | | Deposit date: | 2021-05-14 | | Release date: | 2022-02-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Discovery of pentapeptide-inhibitor hits targeting FKBP51 by combining computational modeling and X-ray crystallography.
Comput Struct Biotechnol J, 19, 2021
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6N01
 | | Structure of apo AztD from Citrobacter koseri | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, AztD Protein, ... | | Authors: | Yukl, E.T, Neupane, D.P. | | Deposit date: | 2018-11-06 | | Release date: | 2019-09-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Crystal structures of AztD provide mechanistic insights into direct zinc transfer between proteins.
Commun Biol, 2, 2019
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7ETT
 | | The FK1 domain of FKBP51 in complex with peptide-inhibitor hit QFPFV | | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, peptide-inhibitor hit | | Authors: | Han, J.T, Zhu, Y.C, Pan, D.B, Xue, H.X, Wang, S, Liu, H.X, He, Y.X, Yao, X.J. | | Deposit date: | 2021-05-14 | | Release date: | 2022-02-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of pentapeptide-inhibitor hits targeting FKBP51 by combining computational modeling and X-ray crystallography.
Comput Struct Biotechnol J, 19, 2021
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7ETV
 | | The FK1 domain of FKBP51 in complex with peptide-inhibitor hit DFPFV | | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, peptide-inhibitor hit | | Authors: | Han, J.T, Zhu, Y.C, Pan, D.B, Xue, H.X, Wang, S, Liu, H.X, He, Y.X, Yao, X.J. | | Deposit date: | 2021-05-14 | | Release date: | 2022-02-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Discovery of pentapeptide-inhibitor hits targeting FKBP51 by combining computational modeling and X-ray crystallography.
Comput Struct Biotechnol J, 19, 2021
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7ZJS
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6QNX
 | | Structure of the SA2/SCC1/CTCF complex | | Descriptor: | Cohesin subunit SA-2, Double-strand-break repair protein rad21 homolog, Transcriptional repressor CTCF | | Authors: | Li, Y, Muir, K.W, Panne, D. | | Deposit date: | 2019-02-12 | | Release date: | 2020-01-22 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The structural basis for cohesin-CTCF-anchored loops.
Nature, 578, 2020
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6QPQ
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7AMZ
 | | Crystal structure of human Butyrylcholinesterase in complex with N-((2S,3R)-4-((2,2-dimethylpropyl)amino)-3-hydroxy-1-phenylbutan-2-yl)-2,2-diphenylacetamide | | Descriptor: | 2,2-dimethylpropyl-[(2~{R},3~{S})-3-(2,2-diphenylethanoylamino)-2-oxidanyl-4-phenyl-butyl]azanium, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Pasieka, A, Panek, D, Wieckowska, A. | | Deposit date: | 2020-10-10 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Discovery of multifunctional anti-Alzheimer's agents with a unique mechanism of action including inhibition of the enzyme butyrylcholinesterase and gamma-aminobutyric acid transporters.
Eur.J.Med.Chem., 218, 2021
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2H5X
 | | RuvA from Mycobacterium tuberculosis | | Descriptor: | GLYCEROL, Holliday junction ATP-dependent DNA helicase ruvA | | Authors: | Prabu, J.R, Thamotharan, S, Khanduja, J.S, Alipio, E.Z, Kim, C.Y, Waldo, G.S, Terwilliger, T.C, Segelke, B, Lekin, T, Toppani, D, Hung, L.W, Yu, M, Bursey, E, Muniyappa, K, Chandra, N.R, Vijayan, M. | | Deposit date: | 2006-05-28 | | Release date: | 2006-08-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure of Mycobacterium tuberculosis RuvA, a protein involved in recombination.
ACTA CRYSTALLOGR.,SECT.F, 62, 2006
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4IW0
 | | Crystal structure and mechanism of activation of TBK1 | | Descriptor: | N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide, Serine/threonine-protein kinase TBK1 | | Authors: | Larabi, A, Devos, J.M, Ng, S.-L, Nanao, M.H, Round, A, Maniatis, T, Panne, D. | | Deposit date: | 2013-01-23 | | Release date: | 2013-03-13 | | Last modified: | 2013-05-22 | | Method: | X-RAY DIFFRACTION (4 Å) | | Cite: | Crystal structure and mechanism of activation of TANK-binding kinase 1.
Cell Rep, 3, 2013
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2FSX
 | | Crystal structure of Rv0390 from M. tuberculosis | | Descriptor: | BROMIDE ION, COG0607: Rhodanese-related sulfurtransferase, SULFATE ION | | Authors: | Bursey, E.H, Radhakannan, T, Yu, M, Segelke, B.W, Lekin, T, Toppani, D, Chang, Y.-B, Kaviratne, T, Woodruff, T, Terwilliger, T.C, Hung, L.-W, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2006-01-23 | | Release date: | 2006-02-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of Rv0390 from Mycobacterium tuberculosis
To be Published
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2GFF
 | | Crystal Structure of Yersinia pestis LsrG | | Descriptor: | CHLORIDE ION, LsrG Protein | | Authors: | de Carvalho-Kavanagh, M, Schafer, J, Lekin, T, Toppani, D, Chain, P, Lao, V, Motin, V, Garcia, E, Segelke, B. | | Deposit date: | 2006-03-21 | | Release date: | 2007-04-03 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal structure of lsrG from Yersinia Pestis
To be Published
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2IB0
 | | Crystal structure of a conserved hypothetical protein, rv2844, from Mycobacterium tuberculosis | | Descriptor: | CONSERVED HYPOTHETICAL ALANINE RICH PROTEIN | | Authors: | Yu, M, Bursey, E.H, Radhakannan, T, Kim, C.Y, Kaviratne, T, Woodruff, T, Segelke, B.W, Lekin, T, Toppani, D, Terwilliger, T.C, Hung, L.W, TB Structural Genomics Consortium (TBSGC), Integrated Center for Structure and Function Innovation (ISFI) | | Deposit date: | 2006-09-08 | | Release date: | 2006-09-26 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of a conserved hypothetical protein, rv2844, from Mycobacterium tuberculosis
To be Published
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7M40
 | | Discovery of small molecule antagonists of human Retinoblastoma Binding Protein 4 (RBBP4) | | Descriptor: | Histone-binding protein RBBP4, N~3~-{4-[3-(dimethylamino)pyrrolidin-1-yl]-6,7-dimethoxyquinazolin-2-yl}-N~1~,N~1~-dimethylpropane-1,3-diamine | | Authors: | Perveen, S, Dong, A, Tempel, W, Zepeda-Velazquez, C, Abbey, M, McLeod, D, Marcellus, R, Mohammed, M, Ensan, D, Panagopoulos, D, Trush, V, Gibson, E, Brown, P.J, Arrowsmith, C.H, Schapira, M, Al-awar, R, Vedadi, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-03-19 | | Release date: | 2021-05-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Discovery of small molecule antagonists of human Retinoblastoma Binding Protein 4 (RBBP4)
To Be Published
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2FGG
 | | Crystal Structure of Rv2632c | | Descriptor: | Hypothetical protein Rv2632c/MT2708 | | Authors: | Yu, M, Bursey, E.H, Radhakannan, T, Segelke, B.W, Lekin, T, Toppani, D, Kim, C.Y, Kaviratne, T, Woodruff, T, Terwilliger, T.C, Hung, L.W, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2005-12-21 | | Release date: | 2006-02-14 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of Rv2632c
To be Published
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2NYX
 | | Crystal structure of RV1404 from Mycobacterium tuberculosis | | Descriptor: | Probable transcriptional regulatory protein, Rv1404 | | Authors: | Yu, M, Bursey, E.H, Radhakannan, R, Kim, C.-Y, Kaviratne, T, Woodruff, T, Segelke, B.W, Lekin, T, Toppani, D, Terwilliger, T.C, Hung, L.-W, TB Structural Genomics Consortium (TBSGC), Integrated Center for Structure and Function Innovation (ISFI) | | Deposit date: | 2006-11-21 | | Release date: | 2006-12-05 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of RV1404 from Mycobacterium tuberculosis
To be Published
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3FDQ
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8U3B
 | | Cryo-EM structure of E. coli NarL-transcription activation complex at 3.2A | | Descriptor: | DNA (69-MER), DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ... | | Authors: | Liu, B, Kompaniiets, D, Wang, D. | | Deposit date: | 2023-09-07 | | Release date: | 2024-01-17 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (3.23 Å) | | Cite: | Structural basis for transcription activation by the nitrate-responsive regulator NarL.
Nucleic Acids Res., 52, 2024
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6H8Q
 | | Structural basis for Scc3-dependent cohesin recruitment to chromatin | | Descriptor: | Cohesin subunit SCC3, DNA (5'-D(P*CP*TP*TP*TP*CP*GP*TP*TP*TP*CP*CP*TP*TP*GP*AP*AP*AP*AP*A)-3'), DNA (5'-D(P*TP*TP*TP*TP*TP*CP*AP*AP*GP*GP*AP*AP*AP*CP*GP*AP*AP*AP*G)-3'), ... | | Authors: | Li, Y, Muir, K, Panne, D. | | Deposit date: | 2018-08-03 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.631 Å) | | Cite: | Structural basis for Scc3-dependent cohesin recruitment to chromatin.
Elife, 7, 2018
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5LKX
 | | Crystal structure of the p300 acetyltransferase catalytic core with propionyl-coenzyme A. | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Histone acetyltransferase p300,Histone acetyltransferase p300, ... | | Authors: | Kaczmarska, Z, Ortega, E, Marquez, J.A, Panne, D. | | Deposit date: | 2016-07-25 | | Release date: | 2016-11-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Structure of p300 in complex with acyl-CoA variants.
Nat. Chem. Biol., 13, 2017
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5LKU
 | | Crystal structure of the p300 acetyltransferase catalytic core with coenzyme A. | | Descriptor: | COENZYME A, Histone acetyltransferase p300,Histone acetyltransferase p300, ZINC ION | | Authors: | Kaczmarska, Z, Ortega, E, Marquez, J.A, Panne, D. | | Deposit date: | 2016-07-25 | | Release date: | 2016-11-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Structure of p300 in complex with acyl-CoA variants.
Nat. Chem. Biol., 13, 2017
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