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8G3T
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BU of 8g3t by Molmil
MBP-Mcl1 in complex with ligand 12
Descriptor: (1'S,3aS,5R,16R,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-etheno-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione, 1,2-ETHANEDIOL, FORMIC ACID, ...
Authors:Miller, B.R, Shaffer, P.
Deposit date:2023-02-08
Release date:2023-05-17
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Discovery of an Oral, Beyond-Rule-of-Five Mcl-1 Protein-Protein Interaction Modulator with the Potential of Treating Hematological Malignancies.
J.Med.Chem., 66, 2023
6OFI
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BU of 6ofi by Molmil
CRYSTAL STRUCTURE OF the RV144 C1-C2 SPECIFIC ANTIBODY CH55 FAB IN COMPLEX WITH HIV-1 CLADE A/E GP120
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CH55 Fab heavy chain, CH55 Fab light chain, ...
Authors:Tolbert, W.D, Yan, F, Van, V, Pazgier, M.
Deposit date:2019-03-29
Release date:2020-06-24
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (3.85 Å)
Cite:Recognition Patterns of the C1/C2 Epitopes Involved in Fc-Mediated Response in HIV-1 Natural Infection and the RV114 Vaccine Trial.
Mbio, 11, 2020
8G3S
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BU of 8g3s by Molmil
MBP-Mcl1 in complex with ligand 11
Descriptor: (1'S,3aS,5R,16R,17S,19E,21S,21aR)-6'-chloro-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-etheno-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione, FORMIC ACID, Maltodextrin-binding protein, ...
Authors:Miller, B.R, Shaffer, P.
Deposit date:2023-02-08
Release date:2023-05-17
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Discovery of an Oral, Beyond-Rule-of-Five Mcl-1 Protein-Protein Interaction Modulator with the Potential of Treating Hematological Malignancies.
J.Med.Chem., 66, 2023
6ZB8
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BU of 6zb8 by Molmil
Exo-beta-1,3-glucanase from moose rumen microbiome, active site mutant E167Q/E295Q
Descriptor: Exo-beta-1,3-glucanase variant E167Q/E295Q, POLYETHYLENE GLYCOL (N=34)
Authors:Kalyani, D.C, Reichenbach, T, Aspeborg, H, Divne, C.
Deposit date:2020-06-08
Release date:2021-01-13
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:A homodimeric bacterial exo-beta-1,3-glucanase derived from moose rumen microbiome shows a structural framework similar to yeast exo-beta-1,3-glucanases.
Enzyme.Microb.Technol., 143, 2021
9LSA
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BU of 9lsa by Molmil
Crystal structure of mRFP1 with a grafted calcium-binding sequence and one bound calcium ion in a calcium-containing solution
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, Red fluorescent protein,grafted calcium-binding sequence, ...
Authors:Uehara, R, Kamiya, Y, Maeda, S, Okamoto, K, Toya, S, Chiba, R, Amesaka, H, Takano, K, Matsumura, H, Tanaka, S.-i.
Deposit date:2025-02-04
Release date:2025-06-04
Last modified:2025-06-11
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Enhanced secretion through type 1 secretion system by grafting a calcium-binding sequence to modify the folding of cargo proteins.
Protein Sci., 34, 2025
9LSF
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BU of 9lsf by Molmil
Crystal structure of mRFP1 with a grafted calcium-binding sequence and one bound calcium ion in a calcium-free solution
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Uehara, R, Kamiya, Y, Maeda, S, Okamoto, K, Toya, S, Chiba, R, Amesaka, H, Takano, K, Matsumura, H, Tanaka, S.-i.
Deposit date:2025-02-04
Release date:2025-06-04
Last modified:2025-06-11
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Enhanced secretion through type 1 secretion system by grafting a calcium-binding sequence to modify the folding of cargo proteins.
Protein Sci., 34, 2025
6OZ2
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BU of 6oz2 by Molmil
Crystal structure of the broadly neutralizing antibody N49P6 Fab in complex with HIV-1 Clade A/E strain 93TH057 gp120 core.
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, N49P6 antibody Fab heavy chain, N49P6 antibody Fab light chain, ...
Authors:Tolbert, W.D, Pazgier, M.
Deposit date:2019-05-15
Release date:2020-08-19
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Near-Pan-neutralizing, Plasma Deconvoluted Antibody N49P6 Mimics Host Receptor CD4 in Its Quaternary Interactions with the HIV-1 Envelope Trimer.
Mbio, 2021
5KNX
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BU of 5knx by Molmil
Crystal structure of E. coli hypoxanthine phosphoribosyltransferase in complexed with {[(2-[(Hypoxanthin-9H-yl)methyl]propane-1,3-diyl)bis(oxy)]bis- (methylene)}diphosphonic Acid
Descriptor: Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION, [2-[(6-oxidanylidene-1~{H}-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
Authors:Eng, W.S, Keough, D.T, Hockova, D, Janeba, Z, Guddat, L.W.
Deposit date:2016-06-28
Release date:2017-07-19
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal Structures of Acyclic Nucleoside Phosphonates in Complex with Escherichia coli Hypoxanthine Phosphoribosyltransferase
Chemistryselect, 1, 2016
6PFY
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BU of 6pfy by Molmil
Membrane Protein Megahertz Crystallography at the European XFEL, Photosystem I at synchrotron to 2.9 A
Descriptor: 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, BETA-CAROTENE, ...
Authors:Fromme, R.
Deposit date:2019-06-23
Release date:2019-11-20
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Membrane protein megahertz crystallography at the European XFEL.
Nat Commun, 10, 2019
6NN4
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BU of 6nn4 by Molmil
The structure of human liver pyruvate kinase, hLPYK-D499N, in complex with Fru-1,6-BP
Descriptor: 1,2-ETHANEDIOL, 1,6-di-O-phosphono-beta-D-fructofuranose, PHOSPHOENOLPYRUVATE, ...
Authors:McFarlane, J.S, Ronnebaum, T.A, Meneely, K.M, Fenton, A.W, Lamb, A.L.
Deposit date:2019-01-14
Release date:2019-06-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Changes in the allosteric site of human liver pyruvate kinase upon activator binding include the breakage of an intersubunit cation-pi bond.
Acta Crystallogr.,Sect.F, 75, 2019
6YEH
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BU of 6yeh by Molmil
Arabidopsis thaliana glutamate dehydrogenase isoform 1 in apo form
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, Glutamate dehydrogenase 1, POTASSIUM ION
Authors:Ruszkowski, M, Grzechowiak, M, Jaskolski, M.
Deposit date:2020-03-24
Release date:2020-05-20
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:Structural Studies of Glutamate Dehydrogenase (Isoform 1) FromArabidopsis thaliana, an Important Enzyme at the Branch-Point Between Carbon and Nitrogen Metabolism.
Front Plant Sci, 11, 2020
8OFQ
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BU of 8ofq by Molmil
Human adenovirus type 25 fiber-knob protein
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Fiber, ...
Authors:Rizkallah, P.J, Parker, A.L, Mundy, R.M, Baker, A.T.
Deposit date:2023-03-16
Release date:2023-09-20
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Broad sialic acid usage amongst species D human adenovirus.
Npj Viruses, 1, 2023
6W45
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BU of 6w45 by Molmil
Crystal structure of HAO1 in complex with biaryl acid inhibitor - compound 3
Descriptor: 2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1
Authors:Ferguson, A.D.
Deposit date:2020-03-10
Release date:2021-05-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of Novel, Potent Inhibitors of Hydroxy Acid Oxidase 1 (HAO1) Using DNA-Encoded Chemical Library Screening.
J.Med.Chem., 64, 2021
8RPT
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BU of 8rpt by Molmil
Crystal structure of human DNPH1 mutant- D80A
Descriptor: 1,2-ETHANEDIOL, 2'-deoxynucleoside 5'-phosphate N-hydrolase 1, CHLORIDE ION, ...
Authors:Devi, S, da Silva, R.G.
Deposit date:2024-01-17
Release date:2024-11-20
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Human 2'-Deoxynucleoside 5'-Phosphate N-Hydrolase 1: The Catalytic Roles of Tyr24 and Asp80.
Chembiochem, 25, 2024
8G3U
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BU of 8g3u by Molmil
MBP-Mcl1 in complex with ligand 21
Descriptor: (1'S,3aS,5R,16R,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-{[(5S,9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]methyl}-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione, 1,2-ETHANEDIOL, Maltodextrin-binding protein, ...
Authors:Miller, B.R, Shaffer, P.
Deposit date:2023-02-08
Release date:2023-05-17
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Discovery of an Oral, Beyond-Rule-of-Five Mcl-1 Protein-Protein Interaction Modulator with the Potential of Treating Hematological Malignancies.
J.Med.Chem., 66, 2023
5K8C
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BU of 5k8c by Molmil
X-ray structure of KdnB, 3-deoxy-alpha-D-manno-octulosonate 8-oxidase, from Shewanella oneidensis
Descriptor: 1,2-ETHANEDIOL, 3-deoxy-alpha-D-manno-octulosonate 8-oxidase, CHLORIDE ION, ...
Authors:Holden, H.M, Thoden, J.B, Zachman-Brockmeyer, T.R.
Deposit date:2016-05-28
Release date:2016-06-15
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structures of KdnB and KdnA from Shewanella oneidensis: Key Enzymes in the Formation of 8-Amino-3,8-Dideoxy-d-Manno-Octulosonic Acid.
Biochemistry, 55, 2016
6ZB9
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BU of 6zb9 by Molmil
Exo-beta-1,3-glucanase from moose rumen microbiome, wild type
Descriptor: Exo-beta-1,3-glucanase
Authors:Kalyani, D.C, Reichenbach, T, Aspeborg, H, Divne, C.
Deposit date:2020-06-08
Release date:2021-01-13
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A homodimeric bacterial exo-beta-1,3-glucanase derived from moose rumen microbiome shows a structural framework similar to yeast exo-beta-1,3-glucanases.
Enzyme.Microb.Technol., 143, 2021
6ZEA
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BU of 6zea by Molmil
Strictosidine Synthase from Catharanthus roseus in complex with racemic 1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline
Descriptor: (1~{R})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole, (1~{S})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole, 1,2-ETHANEDIOL, ...
Authors:Eger, E, Sharma, M, Kroutil, W, Grogan, G.
Deposit date:2020-06-16
Release date:2020-09-02
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Strictosidine Synthase from Catharanthus roseus in complex with racemic 1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline
To Be Published
6OE3
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BU of 6oe3 by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-7-fluoro-2-naphthonitrile (JLJ635), a Non-nucleoside Inhibitor
Descriptor: 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ...
Authors:Bertoletti, N, Kudalkar, S.N, Anderson, K.S, Cisneros Trigo, J.A, Jorgensen, W.L.
Deposit date:2019-03-27
Release date:2019-05-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural and pharmacological evaluation of a novel non-nucleoside reverse transcriptase inhibitor as a promising long acting nanoformulation for treating HIV.
Antiviral Res., 167, 2019
6OQX
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BU of 6oqx by Molmil
Human Liver Receptor Homolog-1 bound to the agonist 5N and a fragment of the Tif2 coregulator
Descriptor: (8beta,11alpha,12alpha)-8-(1-phenylethenyl)-1,6:7,14-dicycloprosta-1,3,5,7(14)-tetraen-11-yl sulfamate, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2
Authors:Mays, S.G, Ortlund, E.A.
Deposit date:2019-04-29
Release date:2019-08-28
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.004 Å)
Cite:Development of the First Low Nanomolar Liver Receptor Homolog-1 Agonist through Structure-guided Design.
J.Med.Chem., 62, 2019
6OR1
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BU of 6or1 by Molmil
Human LRH-1 bound to the agonist 2N and a fragment of the Tif2 coregulator
Descriptor: N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]acetamide, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2
Authors:Mays, S.G, Ortlund, E.A.
Deposit date:2019-04-29
Release date:2019-08-28
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.174 Å)
Cite:Development of the First Low Nanomolar Liver Receptor Homolog-1 Agonist through Structure-guided Design.
J.Med.Chem., 62, 2019
6OD6
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BU of 6od6 by Molmil
Structure of BACE-1 in complex with Ligand 13
Descriptor: Beta-secretase 1, GLYCEROL, N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Authors:Shaffer, P.L.
Deposit date:2019-03-26
Release date:2019-09-25
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Evaluation of a Series of beta-Secretase 1 Inhibitors Containing Novel Heteroaryl-Fused-Piperazine Amidine Warheads.
Acs Med.Chem.Lett., 10, 2019
6OQY
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BU of 6oqy by Molmil
Human LRH-1 bound to the agonist 6N and a fragment of the Tif2 coregulator
Descriptor: N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]sulfuric diamide, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2
Authors:Mays, S.G, Ortlund, E.A.
Deposit date:2019-04-29
Release date:2019-08-28
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Development of the First Low Nanomolar Liver Receptor Homolog-1 Agonist through Structure-guided Design.
J.Med.Chem., 62, 2019
8ECU
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BU of 8ecu by Molmil
F93S Horse Liver Alcohol Dehydrogenase in Complex with NADH and N-Cyclohexylformamide
Descriptor: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Alcohol dehydrogenase E chain, CYCLOHEXYLFORMAMIDE, ...
Authors:Zheng, C, Mathews, I.I, Boxer, S.G.
Deposit date:2022-09-02
Release date:2023-09-13
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Structure of F93S horse liver alcohol dehydrogenase at 1.30 Angstroms resolution
To Be Published
8ECT
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BU of 8ect by Molmil
F93AL57A Horse Liver Alcohol Dehydrogenase in Complex with NADH and N-Cyclohexylformamide
Descriptor: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Alcohol dehydrogenase E chain, CYCLOHEXYLFORMAMIDE, ...
Authors:Zheng, C, Mathews, I.I, Boxer, S.G.
Deposit date:2022-09-02
Release date:2023-09-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure of F93AL57A horse liver alcohol dehydrogenase at 1.60 Angstroms resolution
To Be Published

242500

数据于2025-10-01公开中

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