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6WCO
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BU of 6wco by Molmil
Structure of SARS main protease bound to inhibitor X47
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, Main protease, ...
Authors:Mesecar, A.D, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-03-30
Release date:2020-08-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:A taxonomically-driven approach to development of potent, broad-spectrum inhibitors of coronavirus main protease including SARS-CoV-2 (COVID-19)
To Be Published
6W5J
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BU of 6w5j by Molmil
1.85 A resolution structure of Norovirus 3CL protease in complex with inhibitor 7d
Descriptor: 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate, 3C-LIKE PROTEASE
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C.
Deposit date:2020-03-13
Release date:2020-09-30
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure-Guided Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease.
J.Med.Chem., 63, 2020
3D0U
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BU of 3d0u by Molmil
Crystal Structure of Lysine Riboswitch Bound to Lysine
Descriptor: IRIDIUM HEXAMMINE ION, LYSINE, Lysine Riboswitch RNA
Authors:Garst, A.D, Heroux, A, Rambo, R.P, Batey, R.T.
Deposit date:2008-05-02
Release date:2008-07-01
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of the lysine riboswitch regulatory mRNA element.
J.Biol.Chem., 283, 2008
4M8U
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BU of 4m8u by Molmil
The Structure of MalL mutant enzyme V200A from Bacillus subtilus
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, GLYCEROL, ...
Authors:Hobbs, J.K, Jiao, W, Easter, A.D, Parker, E.J, Schipper, L.A, Arcus, V.L.
Deposit date:2013-08-13
Release date:2013-09-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Change in heat capacity for enzyme catalysis determines temperature dependence of enzyme catalyzed rates.
Acs Chem.Biol., 8, 2013
3E9S
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BU of 3e9s by Molmil
A new class of papain-like protease/deubiquitinase inhibitors blocks SARS virus replication
Descriptor: 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide, CHLORIDE ION, Non-structural protein 3, ...
Authors:Mesecar, A.D, Ratia, K, Pegan, S.
Deposit date:2008-08-23
Release date:2008-10-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A new class of papain-like protease/deubiquitinase inhibitors blocks SARS virus replication
To be published
6UXO
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BU of 6uxo by Molmil
Crystal structure of BAK core domain BH3-groove-dimer in complex with DDM
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, Bcl-2 homologous antagonist/killer, ...
Authors:Cowan, A.D, Colman, P.M, Czabotar, P.E.
Deposit date:2019-11-07
Release date:2020-09-02
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.799 Å)
Cite:BAK core dimers bind lipids and can be bridged by them.
Nat.Struct.Mol.Biol., 27, 2020
6W79
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BU of 6w79 by Molmil
Structure of SARS-CoV main protease bound to potent broad-spectrum non-covalent inhibitor X77
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, Main protease, ...
Authors:Mesecar, A.D, StJohn, S, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-03-18
Release date:2020-08-26
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:A taxonomically-driven approach to development of potent, broad-spectrum inhibitors of coronavirus main protease including SARS-CoV-2 (COVID-19)
To Be Published
6W2A
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BU of 6w2a by Molmil
1.65 A resolution structure of SARS-CoV 3CL protease in complex with inhibitor 7j
Descriptor: (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Replicase polyprotein 1a, [4,4-bis(fluoranyl)cyclohexyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Authors:Kashipathy, M.M, Lovell, S, Battaile, K.P, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C.
Deposit date:2020-03-05
Release date:2020-08-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice.
Sci Transl Med, 12, 2020
6W5H
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BU of 6w5h by Molmil
1.85 A resolution structure of Norovirus 3CL protease in complex with inhibitor 5d
Descriptor: 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate, 3C-LIKE PROTEASE
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C.
Deposit date:2020-03-13
Release date:2020-09-30
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure-Guided Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease.
J.Med.Chem., 63, 2020
6W63
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BU of 6w63 by Molmil
Structure of COVID-19 main protease bound to potent broad-spectrum non-covalent inhibitor X77
Descriptor: 3C-like proteinase, N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide
Authors:Mesecar, A.D, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-03-16
Release date:2020-03-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:A taxonomically-driven approach to development of potent, broad-spectrum inhibitors of coronavirus main protease including SARS-CoV-2 (COVID-19)
To Be Published
4M6U
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BU of 4m6u by Molmil
P. putida mandelate racemase co-crystallized with tartronic acid
Descriptor: MAGNESIUM ION, Mandelate racemase, TARTRONATE
Authors:Lietzan, A.D, St.Maurice, M.
Deposit date:2013-08-11
Release date:2014-03-05
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Potent inhibition of mandelate racemase by a fluorinated substrate-product analogue with a novel binding mode.
Biochemistry, 53, 2014
6WIN
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BU of 6win by Molmil
Type 6 secretion amidase effector 2 (Tae2)
Descriptor: Type 6 secretion amidase effector 2
Authors:Chou, S, Radkov, A.D.
Deposit date:2020-04-10
Release date:2020-04-22
Last modified:2021-05-05
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Ticks Resist Skin Commensals with Immune Factor of Bacterial Origin.
Cell, 183, 2020
4JO8
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BU of 4jo8 by Molmil
Crystal structure of the activating Ly49H receptor in complex with m157 (G1F strain)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Killer cell lectin-like receptor 8, M157
Authors:Berry, R, Ng, N, Saunders, P.M, Vivian, J.P, Lin, J, Deuss, F.A, Corbett, A.J, Forbes, C.A, Widjaja, J.M, Sullivan, L.C, McAlister, A.D, Perugini, M.A, Call, M.J, Scalzo, A.A, Degli-Esposti, M.A, Coudert, J.D, Beddoe, T, Brooks, A.G, Rossjohn, J.
Deposit date:2013-03-18
Release date:2013-05-22
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Targeting of a natural killer cell receptor family by a viral immunoevasin
Nat.Immunol., 14, 2013
4JX4
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BU of 4jx4 by Molmil
Structure of the carboxyl transferase domain from Rhizobium etli pyruvate carboxylase
Descriptor: CHLORIDE ION, Pyruvate carboxylase, ZINC ION
Authors:Lietzan, A.D, St Maurice, M.
Deposit date:2013-03-27
Release date:2013-05-29
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.98 Å)
Cite:A Substrate-induced Biotin Binding Pocket in the Carboxyltransferase Domain of Pyruvate Carboxylase.
J.Biol.Chem., 288, 2013
4L1P
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BU of 4l1p by Molmil
Crystal Structure of Human Rtf1 Plus3 domain
Descriptor: GLYCEROL, RNA polymerase-associated protein RTF1 homolog
Authors:Wier, A.D, Heroux, A, VanDemark, A.P.
Deposit date:2013-06-03
Release date:2013-10-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Structural basis for Spt5-mediated recruitment of the Paf1 complex to chromatin.
Proc.Natl.Acad.Sci.USA, 110, 2013
4L1U
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BU of 4l1u by Molmil
Crystal Structure of Human Rtf1 Plus3 Domain in Complex with Spt5 CTR Phosphopeptide
Descriptor: GLYCEROL, RNA polymerase-associated protein RTF1 homolog, SULFATE ION, ...
Authors:Wier, A.D, Heroux, A, VanDemark, A.P.
Deposit date:2013-06-03
Release date:2013-10-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.424 Å)
Cite:Structural basis for Spt5-mediated recruitment of the Paf1 complex to chromatin.
Proc.Natl.Acad.Sci.USA, 110, 2013
4M56
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BU of 4m56 by Molmil
The Structure of Wild-type MalL from Bacillus subtilis
Descriptor: D-glucose, GLYCEROL, Oligo-1,6-glucosidase 1, ...
Authors:Hobbs, J.K, Jiao, W, Easter, A.D, Parker, E.J, Schipper, L.A, Arcus, V.L.
Deposit date:2013-08-08
Release date:2013-10-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Change in heat capacity for enzyme catalysis determines temperature dependence of enzyme catalyzed rates.
Acs Chem.Biol., 8, 2013
4M6V
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BU of 4m6v by Molmil
Structure of the carboxyl transferase domain from Rhizobium etli pyruvate carboxylase with pyruvate and biocytin
Descriptor: Biocytin, CHLORIDE ION, GLYCEROL, ...
Authors:Lietzan, A.D, St.Maurice, M.
Deposit date:2013-08-11
Release date:2014-09-10
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:The role of biotin and oxamate in the carboxyltransferase reaction of pyruvate carboxylase.
Arch.Biochem.Biophys., 562C, 2014
3DMT
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BU of 3dmt by Molmil
Structure of Glycosomal Glyceraldehyde-3-Phosphate Dehydrogenase from Trypanosoma cruzi in complex with the irreversible iodoacetate inhibitor
Descriptor: GLYCEROL, Glyceraldehyde-3-phosphate dehydrogenase, glycosomal, ...
Authors:Guido, R.V.C, Balliano, T.L, Andricopulo, A.D, Oliva, G.
Deposit date:2008-07-01
Release date:2008-10-21
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Kinetic and Crystallographic Studies on Glyceraldehyde-3-Phosphate Dehydrogenase from Trypanosoma cruzi in Complex with Iodoacetate.
Letters in drug design & discovery, 6, 2009
4MFD
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BU of 4mfd by Molmil
Structure of the carboxyl transferase domain from Rhizobium etli pyruvate carboxylase with oxalate
Descriptor: CHLORIDE ION, GLYCEROL, MAGNESIUM ION, ...
Authors:Lietzan, A.D, St.Maurice, M.
Deposit date:2013-08-27
Release date:2013-11-13
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Insights into the carboxyltransferase reaction of pyruvate carboxylase from the structures of bound product and intermediate analogs.
Biochem.Biophys.Res.Commun., 441, 2013
4LOC
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BU of 4loc by Molmil
Structure of the carboxyl transferase domain from Rhizobium etli pyruvate carboxylase with oxamate and biotin
Descriptor: BIOTIN, CHLORIDE ION, GLYCEROL, ...
Authors:Lietzan, A.D, St.Maurice, M.
Deposit date:2013-07-12
Release date:2014-09-10
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:The role of biotin and oxamate in the carboxyltransferase reaction of pyruvate carboxylase.
Arch.Biochem.Biophys., 562C, 2014
3G5E
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BU of 3g5e by Molmil
Human aldose reductase complexed with IDD 740 inhibitor
Descriptor: 2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetic acid, Aldose reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Podjarny, A.D, Van Zandt, M.C.
Deposit date:2009-02-05
Release date:2009-03-24
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of [3-(4,5,7-trifluoro-benzothiazol-2-ylmethyl)-pyrrolo[2,3-b]pyridin-1-yl]acetic acids as highly potent and selective inhibitors of aldose reductase for treatment of chronic diabetic complications.
Bioorg.Med.Chem.Lett., 19, 2009
3DJF
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BU of 3djf by Molmil
Crystal Structure of Schistosoma mansoni Purine Nucleoside Phosphorylase in a complex with BCX-34
Descriptor: 2-amino-7-(pyridin-3-ylmethyl)-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, Purine-nucleoside phosphorylase, ...
Authors:Postigo, M.P, Pereira, H.M, Oliva, G, Andricopulo, A.D.
Deposit date:2008-06-23
Release date:2009-06-30
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.302 Å)
Cite:Structural basis for selective inhibition of purine nucleoside phosphorylase from Schistosoma mansoni: kinetic and structural studies.
Bioorg.Med.Chem., 18, 2010
4MFE
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BU of 4mfe by Molmil
Structure of the carboxyl transferase domain from Rhizobium etli pyruvate carboxylase with 3-hydroxypyruvate
Descriptor: 3-HYDROXYPYRUVIC ACID, BIOTIN, CHLORIDE ION, ...
Authors:Lietzan, A.D, St.Maurice, M.
Deposit date:2013-08-27
Release date:2013-11-13
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:Insights into the carboxyltransferase reaction of pyruvate carboxylase from the structures of bound product and intermediate analogs.
Biochem.Biophys.Res.Commun., 441, 2013
3G5M
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BU of 3g5m by Molmil
Synthesis of Casimiroin and Optimization of Its Quinone Reductase 2 and Aromatase Inhibitory activity
Descriptor: 6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ...
Authors:Maiti, A, Sturdy, M, Marler, L, Pegan, S.D, Mesecar, A.D, Pezzuto, J.M, Cushman, M.
Deposit date:2009-02-05
Release date:2009-03-24
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Synthesis of casimiroin and optimization of its quinone reductase 2 and aromatase inhibitory activities.
J.Med.Chem., 52, 2009

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数据于2024-06-12公开中

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