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7AQE
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BU of 7aqe by Molmil
Structure of SARS-CoV-2 Main Protease bound to UNC-2327
Descriptor: 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Guenther, S, Reinke, P, Meents, A.
Deposit date:2020-10-21
Release date:2021-03-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
4WW5
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BU of 4ww5 by Molmil
Crystal structure of binary complex Bud32-Cgi121 in complex with AMPP
Descriptor: ACETATE ION, EKC/KEOPS complex subunit BUD32, EKC/KEOPS complex subunit CGI121, ...
Authors:Zhang, W.
Deposit date:2014-11-10
Release date:2015-03-18
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.997 Å)
Cite:Crystal structures of the Gon7/Pcc1 and Bud32/Cgi121 complexes provide a model for the complete yeast KEOPS complex.
Nucleic Acids Res., 43, 2015
4WW9
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BU of 4ww9 by Molmil
Crystal structure of binary complex Bud32-Cgi121 in complex with ADP
Descriptor: ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, EKC/KEOPS complex subunit BUD32, ...
Authors:Zhang, W, Van Tilbeurgh, H.
Deposit date:2014-11-10
Release date:2015-03-18
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.951 Å)
Cite:Crystal structures of the Gon7/Pcc1 and Bud32/Cgi121 complexes provide a model for the complete yeast KEOPS complex.
Nucleic Acids Res., 43, 2015
4WQ5
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BU of 4wq5 by Molmil
YgjD(V85E)-YeaZ heterodimer in complex with ATP
Descriptor: ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, FE (III) ION, ...
Authors:Zhang, W.
Deposit date:2014-10-21
Release date:2015-01-28
Last modified:2015-02-25
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:The ATP-mediated formation of the YgjD-YeaZ-YjeE complex is required for the biosynthesis of tRNA t6A in Escherichia coli.
Nucleic Acids Res., 43, 2015
4WWA
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BU of 4wwa by Molmil
Crystal structure of binary complex Bud32-Cgi121
Descriptor: EKC/KEOPS complex subunit BUD32, EKC/KEOPS complex subunit CGI121, SULFATE ION
Authors:Zhang, W, van Tilbeurgh, H.
Deposit date:2014-11-10
Release date:2015-03-18
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.953 Å)
Cite:Crystal structures of the Gon7/Pcc1 and Bud32/Cgi121 complexes provide a model for the complete yeast KEOPS complex.
Nucleic Acids Res., 43, 2015
7P4R
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BU of 7p4r by Molmil
Ultra High Resolution X-ray Structure of Orthorhombic Bovine Pancreatic Ribonuclease at 100K
Descriptor: ETHANOL, Ribonuclease pancreatic, SULFATE ION
Authors:Lisgarten, D.R, Palmer, R.A, Cooper, J.B, Naylor, C.E, Howlin, B.J, Lisgarten, J.N, Najmudin, S, Lobley, C.M.C.
Deposit date:2021-07-12
Release date:2022-07-27
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (0.85 Å)
Cite:Ultra-high resolution X-ray structure of orthorhombic bovine pancreatic Ribonuclease A at 100K.
BMC Chem, 17, 2023
4WW7
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BU of 4ww7 by Molmil
Crystal structure of binary complex Bud32-Cgi121 in complex with AMP
Descriptor: ACETATE ION, ADENOSINE MONOPHOSPHATE, EKC/KEOPS complex subunit BUD32, ...
Authors:Zhang, W, van Tilbeurgh, H.
Deposit date:2014-11-10
Release date:2015-03-18
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.669 Å)
Cite:Crystal structures of the Gon7/Pcc1 and Bud32/Cgi121 complexes provide a model for the complete yeast KEOPS complex.
Nucleic Acids Res., 43, 2015
4WX8
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BU of 4wx8 by Molmil
Crystal structure of binary complex Gon7-Pcc1
Descriptor: ACETATE ION, EKC/KEOPS complex subunit GON7, EKC/KEOPS complex subunit PCC1
Authors:Zhang, W, Van Tilbeurgh, H.
Deposit date:2014-11-13
Release date:2015-03-18
Last modified:2015-04-15
Method:X-RAY DIFFRACTION (2.99 Å)
Cite:Crystal structures of the Gon7/Pcc1 and Bud32/Cgi121 complexes provide a model for the complete yeast KEOPS complex.
Nucleic Acids Res., 43, 2015
4WXA
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BU of 4wxa by Molmil
Crystal structure of binary complex Gon7-Pcc1
Descriptor: ACETATE ION, EKC/KEOPS complex subunit GON7, EKC/KEOPS complex subunit PCC1, ...
Authors:Zhang, W, van Tilbeurgh, H.
Deposit date:2014-11-13
Release date:2015-03-18
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Crystal structures of the Gon7/Pcc1 and Bud32/Cgi121 complexes provide a model for the complete yeast KEOPS complex.
Nucleic Acids Res., 43, 2015
7B3E
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BU of 7b3e by Molmil
Crystal structure of myricetin covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2
Descriptor: 1,2-ETHANEDIOL, 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, CHLORIDE ION, ...
Authors:Costanzi, E, Demitri, N, Giabbai, B, Storici, P.
Deposit date:2020-11-30
Release date:2021-01-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen.
Acs Pharmacol Transl Sci, 4, 2021
4XIU
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BU of 4xiu by Molmil
Binary complex structure of Klenow fragment of Taq DNA polymerase I707L mutant with DNA containing TTT overhang
Descriptor: DNA polymerase I, thermostable, MAGNESIUM ION, ...
Authors:Wu, E.Y.
Deposit date:2015-01-07
Release date:2015-01-21
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A Conservative Isoleucine to Leucine Mutation Causes Major Rearrangements and Cold Sensitivity in KlenTaq1 DNA Polymerase.
Biochemistry, 54, 2015
6YBK
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BU of 6ybk by Molmil
Structure of MBP-Mcl-1 in complex with compound 4d
Descriptor: (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid, CHLORIDE ION, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, ...
Authors:Dokurno, P, Surgenor, A.E, Murray, J.B.
Deposit date:2020-03-17
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
6YBL
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BU of 6ybl by Molmil
Structure of MBP-Mcl-1 in complex with compound 9m
Descriptor: (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:Dokurno, P, Surgenor, A.E, Murray, J.B.
Deposit date:2020-03-17
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
6YBJ
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BU of 6ybj by Molmil
Structure of MBP-Mcl-1 in complex with compound 3e
Descriptor: (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methylpyrazol-3-yl)methoxy]phenyl]propanoic acid, CHLORIDE ION, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, ...
Authors:Dokurno, P, Surgenor, A.E, Murray, J.B.
Deposit date:2020-03-17
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
6YBG
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BU of 6ybg by Molmil
Structure of Mcl-1 in complex with compound 2g
Descriptor: (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid, CHLORIDE ION, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Dokurno, P, Surgenor, A.E, Murray, J.B.
Deposit date:2020-03-17
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
5IZC
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BU of 5izc by Molmil
Trypanosoma brucei PTR1 in complex with inhibitor F032
Descriptor: ACETATE ION, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Pozzi, C, Landi, G, Di Pisa, F, Mangani, S.
Deposit date:2016-03-25
Release date:2017-04-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
ACS Omega, 2, 2017
6NAK
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BU of 6nak by Molmil
BACTERIAL PROTEIN COMPLEX TM BDE complex
Descriptor: DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, MAGNESIUM ION, TsaE, ...
Authors:Stec, B.
Deposit date:2018-12-05
Release date:2023-04-26
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (3.14 Å)
Cite:Discovery of the Universal tRNA Binding Mode for the TsaD-like Components of the t6A tRNA Modification Pathway
Biophysica, 3, 2023
4RPJ
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BU of 4rpj by Molmil
Crystal structure of Micobacterium tuberculosis UDP-Galactopyranose mutase in complex with UDP
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, UDP-galactopyranose mutase, URIDINE-5'-DIPHOSPHATE
Authors:Van Straaten, K.E, Sanders, D.A.R.
Deposit date:2014-10-30
Release date:2015-01-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural Basis of Ligand Binding to UDP-Galactopyranose Mutase from Mycobacterium tuberculosis Using Substrate and Tetrafluorinated Substrate Analogues.
J.Am.Chem.Soc., 137, 2015
4RPK
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BU of 4rpk by Molmil
Crystal structure of Micobacterium tuberculosis UDP-Galactopyranose mutase in complex with tetrafluorinated substrate analog UDP-F4-Galf
Descriptor: (2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,3,4,4-tetrafluorotetrahydrofuran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name), FLAVIN-ADENINE DINUCLEOTIDE, UDP-galactopyranose mutase
Authors:Van Straaten, K.E, Sanders, D.A.R.
Deposit date:2014-10-30
Release date:2015-01-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Structural Basis of Ligand Binding to UDP-Galactopyranose Mutase from Mycobacterium tuberculosis Using Substrate and Tetrafluorinated Substrate Analogues.
J.Am.Chem.Soc., 137, 2015
4RPH
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BU of 4rph by Molmil
Crystal structure of Micobacterium tuberculosis UDP-Galactopyranose mutase in complex with substrate UDP-Galp (reduced)
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, GALACTOSE-URIDINE-5'-DIPHOSPHATE, UDP-galactopyranose mutase
Authors:Van Straaten, K.E, Sanders, D.A.R.
Deposit date:2014-10-30
Release date:2015-01-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural Basis of Ligand Binding to UDP-Galactopyranose Mutase from Mycobacterium tuberculosis Using Substrate and Tetrafluorinated Substrate Analogues.
J.Am.Chem.Soc., 137, 2015
6S4A
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BU of 6s4a by Molmil
Structure of human MTHFD2 in complex with TH9028
Descriptor: (2~{S})-2-[[5-[[2,4-bis(azanyl)-6-oxidanylidene-5~{H}-pyrimidin-5-yl]carbamoylamino]pyridin-2-yl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ...
Authors:Gustafsson, R, Scaletti, E.R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P.
Deposit date:2019-06-27
Release date:2021-07-07
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress.
Nat Cancer, 3, 2022
6S4F
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BU of 6s4f by Molmil
Structure of human MTHFD2 in complex with TH9619
Descriptor: (E,4S)-4-[[5-[2-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]ethanoylamino]-3-fluoranyl-pyridin-2-yl]carbonylamino]pent-2-enedioic acid, ADENOSINE-5'-DIPHOSPHATE, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ...
Authors:Scaletti, E.R, Gustafsson, R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P.
Deposit date:2019-06-27
Release date:2021-07-07
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress.
Nat Cancer, 3, 2022
6S4E
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BU of 6s4e by Molmil
Structure of human MTHFD2 in complex with TH7299
Descriptor: (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial, ...
Authors:Gustafsson, R, Scaletti, E.R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P.
Deposit date:2019-06-27
Release date:2021-07-07
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress.
Nat Cancer, 3, 2022
4RPL
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BU of 4rpl by Molmil
Crystal structure of Micobacterium tuberculosis UDP-Galactopyranose mutase in complex with tetrafluorinated substrate analog UDP-F4-Galp
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, UDP-galactopyranose mutase, [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,5S,6R)-3,3,4,4-tetrafluoro-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
Authors:Van Straaten, K.E, Sanders, D.A.R.
Deposit date:2014-10-30
Release date:2015-01-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.2499 Å)
Cite:Structural Basis of Ligand Binding to UDP-Galactopyranose Mutase from Mycobacterium tuberculosis Using Substrate and Tetrafluorinated Substrate Analogues.
J.Am.Chem.Soc., 137, 2015
4RPG
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BU of 4rpg by Molmil
Crystal structure of Micobacterium tuberculosis UDP-Galactopyranose mutase in complex with substrate UDP-Galp
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, GALACTOSE-URIDINE-5'-DIPHOSPHATE, UDP-galactopyranose mutase, ...
Authors:Van Straaten, K.E, Sanders, D.A.R.
Deposit date:2014-10-30
Release date:2015-01-21
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.4001 Å)
Cite:Structural Basis of Ligand Binding to UDP-Galactopyranose Mutase from Mycobacterium tuberculosis Using Substrate and Tetrafluorinated Substrate Analogues.
J.Am.Chem.Soc., 137, 2015

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数据于2024-06-19公开中

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