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5VRJ
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BU of 5vrj by Molmil
2009 H1N1 PA Endonuclease in complex with RO-7 and Magnesium
Descriptor: 1-[(11S)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3-dihydro-1H-pyrido[2,1-f][1,2,4]triazine-4,6-dione, MAGNESIUM ION, Polymerase acidic protein, ...
Authors:Kumar, G, White, S.W.
Deposit date:2017-05-10
Release date:2018-04-11
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.302 Å)
Cite:Identification of the I38T PA Substitution as a Resistance Marker for Next-Generation Influenza Virus Endonuclease Inhibitors.
MBio, 9, 2018
5IFK
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BU of 5ifk by Molmil
Purine nucleoside phosphorylase
Descriptor: HYPOXANTHINE, Purine nucleoside phosphorylase
Authors:Thakur, K.G, Priyanka, A.
Deposit date:2016-02-26
Release date:2017-03-01
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.967 Å)
Cite:Functional and Structural Characterization of Purine Nucleoside Phosphorylase from Kluyveromyces lactis and Its Potential Applications in Reducing Purine Content in Food
PLoS ONE, 11, 2016
5IFY
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BU of 5ify by Molmil
Crystal structure of Glucose-1-phosphate thymidylyltransferase from Burkholderia vietnamiensis in complex with 2 -Deoxyuridine-5'-monophosphate and 2'-Deoxy-Thymidine-B-L-Rhamnose
Descriptor: 2'-DEOXY-THYMIDINE-BETA-L-RHAMNOSE, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Glucose-1-phosphate thymidylyltransferase
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2016-02-26
Release date:2016-03-09
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Crystal structure of Glucose-1-phosphate thymidylyltransferase from Burkholderia vietnamiensis in complex with 2'-Deoxyuridine-5'-monophosphate and 2'-Deoxy-Thymidine-B-L-Rhamnose
to be published
5VJB
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BU of 5vjb by Molmil
Guanidine-II riboswitch P2 hairpin dimer with 5-bromoU substitution from Pseudomonas aeruginosa
Descriptor: GUANIDINE, MAGNESIUM ION, RNA (5'-R(*GP*CP*GP*GP*GP*GP*AP*CP*GP*AP*CP*CP*CP*(5BU)P*GP*C)-3'), ...
Authors:Reiss, C.W, Strobel, S.A.
Deposit date:2017-04-19
Release date:2017-06-28
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural basis for ligand binding to the guanidine-II riboswitch.
RNA, 23, 2017
8W4Y
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BU of 8w4y by Molmil
Neutron structure of cellulase Cel6A from Phanerochaete chrysosporium at room temperature, low-D2O-solvent
Descriptor: Glucanase
Authors:Tachioka, M, Yamaguchi, S, Nakamura, A, Ishida, T, Kusaka, K, Yamada, T, Yano, N, Chatake, T, Tamada, T, Takeda, K, Niwa, S, Tanaka, H, Takahashi, S, Inaka, K, Furubayashi, N, Deguchi, S, Samejima, M, Igarashi, K.
Deposit date:2023-08-25
Release date:2025-03-12
Method:NEUTRON DIFFRACTION (1.4 Å), X-RAY DIFFRACTION
Cite:Deprotonated Arginine Controls a Putative Catalytic Base in Invert-ing Family 6 Glycoside Hydrolase
To Be Published
6VIX
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BU of 6vix by Molmil
BRD4_Bromodomain2 complex with pyrrolopyridone compound 18
Descriptor: 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 4
Authors:Longenecker, K.L, Park, C.H, Qiu, W.
Deposit date:2020-01-14
Release date:2020-05-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.116 Å)
Cite:Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
7MC6
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BU of 7mc6 by Molmil
Crystal structure of the SARS-CoV-2 ExoN-nsp10 complex containing Mg2+ ion
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Moeller, N.M, Shi, K, Banerjee, S, Yin, L, Aihara, H.
Deposit date:2021-04-01
Release date:2021-05-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure and dynamics of SARS-CoV-2 proofreading exoribonuclease ExoN.
Proc.Natl.Acad.Sci.USA, 119, 2022
7MC5
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BU of 7mc5 by Molmil
Crystal structure of the SARS-CoV-2 ExoN-nsp10 complex
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, L(+)-TARTARIC ACID, ...
Authors:Moeller, N.M, Shi, K, Banerjee, S, Yin, L, Aihara, H.
Deposit date:2021-04-01
Release date:2021-05-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Structure and dynamics of SARS-CoV-2 proofreading exoribonuclease ExoN.
Proc.Natl.Acad.Sci.USA, 119, 2022
8VOU
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BU of 8vou by Molmil
Human glutathione transferase M1-1 in complex with the adduct between glutathione and nitrooleic acid
Descriptor: GLUTATHIONE, Glutathione S-transferase Mu 1, L-gamma-glutamyl-S-[(8R,9S)-1-carboxy-9-nitroheptadecan-8-yl]-L-cysteinylglycine
Authors:Larrieux, N, Steglich, M, Dalla Rizza, J, Buschiazzo, A, Turell, L.
Deposit date:2024-01-16
Release date:2025-03-12
Last modified:2025-04-09
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Human glutathione transferases catalyze the reaction between glutathione and nitrooleic acid.
J.Biol.Chem., 301, 2025
5VS1
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BU of 5vs1 by Molmil
Human DNA polymerase beta pre-catalytic 8-oxoG:dA extension complex with dTTP bound in non-planar conformation
Descriptor: CALCIUM ION, DI(HYDROXYETHYL)ETHER, DNA (5'-D(*CP*CP*GP*AP*CP*AP*(8OG)P*GP*CP*GP*CP*AP*TP*CP*AP*G)-3'), ...
Authors:Reed, A.J, Suo, Z.
Deposit date:2017-05-11
Release date:2017-07-19
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Time-Dependent Extension from an 8-Oxoguanine Lesion by Human DNA Polymerase Beta.
J. Am. Chem. Soc., 139, 2017
8W4W
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BU of 8w4w by Molmil
Neutron structure of cellulase Cel6A from Phanerochaete chrysosporium at room temperature
Descriptor: Glucanase
Authors:Tachioka, M, Yamaguchi, S, Nakamura, A, Ishida, T, Kusaka, K, Yamada, T, Yano, N, Chatake, T, Tamada, T, Takeda, K, Niwa, S, Tanaka, H, Takahashi, S, Inaka, K, Furubayashi, N, Deguchi, S, Samejima, M, Igarashi, K.
Deposit date:2023-08-25
Release date:2025-03-12
Method:NEUTRON DIFFRACTION (1.36 Å), X-RAY DIFFRACTION
Cite:Deprotonated Arginine Controls a Putative Catalytic Base in Invert-ing Family 6 Glycoside Hydrolase
To Be Published
5VSF
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BU of 5vsf by Molmil
Structure of human GLP SET-domain (EHMT1) in complex with inhibitor 17
Descriptor: 1,4-DIETHYLENE DIOXIDE, GLYCEROL, Histone-lysine N-methyltransferase EHMT1, ...
Authors:Babault, N, Xiong, Y, Liu, J, Jin, J.
Deposit date:2017-05-11
Release date:2017-07-12
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure-activity relationship studies of G9a-like protein (GLP) inhibitors.
Bioorg. Med. Chem., 25, 2017
7MJB
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BU of 7mjb by Molmil
Crystal Structure of Nanoluc Luciferase Mutant R164Q
Descriptor: CHLORIDE ION, DECANOIC ACID, DI(HYDROXYETHYL)ETHER, ...
Authors:Shabalin, I.G, Reza, M.S, Ai, H, Minor, W.
Deposit date:2021-04-19
Release date:2021-05-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal Structure of Nanoluc Luciferase Mutant R164Q
To Be Published
6W3Y
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BU of 6w3y by Molmil
Crystal structure of ligand-binding domain of Campylobacter jejuni chemoreceptor Tlp3 in complex with L-alanine
Descriptor: ALANINE, CHLORIDE ION, GLYCEROL, ...
Authors:Khan, M.F, Machuca, M.A, Rahman, M.M, Roujeinikova, A.
Deposit date:2020-03-09
Release date:2020-05-20
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.32 Å)
Cite:Structure-Activity Relationship Study Reveals the Molecular Basis for Specific Sensing of Hydrophobic Amino Acids by theCampylobacter jejuniChemoreceptor Tlp3.
Biomolecules, 10, 2020
5IGS
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BU of 5igs by Molmil
Macrolide 2'-phosphotransferase type I - complex with guanosine and oleandomycin
Descriptor: (3S,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-HYDROXY-5,7,8,11,13,15-HEXAMETHYL-4,10-DIOXO-14-{[3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}-1,9-DIOXASPIRO[2.13]HEXADEC-12-YL 2,6-DIDEOXY-3-O-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSIDE, GUANOSINE, ISOPROPYL ALCOHOL, ...
Authors:Berghuis, A.M, Fong, D.H.
Deposit date:2016-02-28
Release date:2017-04-26
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Structural Basis for Kinase-Mediated Macrolide Antibiotic Resistance.
Structure, 25, 2017
8VV1
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BU of 8vv1 by Molmil
Estrogen receptor alpha ligand binding domain in complex with palazestrant
Descriptor: Estrogen receptor, GLYCEROL, palazestrant
Authors:Ng, R.A, Barratt, S, Parisian, A, Palanisamy, G, Sun, R, Robello, B, Pena, G, Sapugay, J, Yeghikyan, D, Duncan, A, Andersen, S.E, Chawla, R, Rich, B, Hearn, B, Harmon, C, Hodges-Gallagher, L, Kushner, P.J, Greene, G.L, Myles, D.C, Fanning, S.W.
Deposit date:2024-01-30
Release date:2025-03-19
Method:X-RAY DIFFRACTION (2.196 Å)
Cite:Estrogen receptor alpha ligand binding domain in complex with palazestrant
To Be Published
6VJ4
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BU of 6vj4 by Molmil
1.70 Angstrom Resolution Crystal Structure of Peptidylprolyl Isomerase (PrsA) from Bacillus anthracis
Descriptor: Peptidylprolyl isomerase PrsA
Authors:Minasov, G, Shuvalova, L, Kiryukhina, O, Wiersum, G, Endres, M, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-01-14
Release date:2020-02-05
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:1.70 Angstrom Resolution Crystal Structure of Peptidylprolyl Isomerase (PrsA) from Bacillus anthracis
To Be Published
5VJU
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BU of 5vju by Molmil
De Novo Photosynthetic Reaction Center Protein Variant Equipped with His-Tyr H-bond, Heme B, and Cd(II) ions
Descriptor: CADMIUM ION, PROTOPORPHYRIN IX CONTAINING FE, Reaction Center Maquette Leu71His variant
Authors:Ennist, N.M, Stayrook, S.E, Dutton, P.L, Moser, C.C.
Deposit date:2017-04-19
Release date:2018-04-25
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:De novo protein design of photochemical reaction centers.
Nat Commun, 13, 2022
6VJE
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BU of 6vje by Molmil
Crystal structure of Pseudomonas aeruginosa penicillin-binding protein 3 (PBP3) complexed with ceftobiprole
Descriptor: (2R)-2-[(1R)-1-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino}-2-oxoethyl]-5-({2-oxo-1-[(3R)-pyr rolidin-3-yl]-2,5-dihydro-1H-pyrrol-3-yl}methyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, CHLORIDE ION, Peptidoglycan D,D-transpeptidase FtsI
Authors:van den Akker, F, Kumar, V.
Deposit date:2020-01-15
Release date:2020-03-11
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Structural Insights into Ceftobiprole Inhibition of Pseudomonas aeruginosa Penicillin-Binding Protein 3.
Antimicrob.Agents Chemother., 64, 2020
7MDN
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BU of 7mdn by Molmil
Histone-lysine N-methyltransferase NSD2-PWWP1 with compound MRT10241866a
Descriptor: Histone-lysine N-methyltransferase NSD2, UNKNOWN ATOM OR ION, ~{N}-cyclopropyl-3-oxidanylidene-~{N}-(thiophen-2-ylmethyl)-4~{H}-1,4-benzoxazine-7-carboxamide
Authors:Lei, M, Freitas, R.F, Dong, A, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC)
Deposit date:2021-04-05
Release date:2021-05-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:A chemical probe targeting the PWWP domain alters NSD2 nucleolar localization.
Nat.Chem.Biol., 18, 2022
8VLD
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BU of 8vld by Molmil
Crystal structure of Ash1L PHD finger in complex with histone H3K4me2
Descriptor: Histone H3.3C, Histone-lysine N-methyltransferase ASH1L, ZINC ION
Authors:Vann, K.R, Kutateladze, T.G.
Deposit date:2024-01-11
Release date:2025-03-19
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Structure-function relationship of ASH1L and histone H3K36 and H3K4 methylation.
Nat Commun, 16, 2025
8VGS
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BU of 8vgs by Molmil
CABP-bound Decameric Rubisco from Candidatus Methanofastidiosum methylthiophilus
Descriptor: 2-CARBOXYARABINITOL-1,5-DIPHOSPHATE, MAGNESIUM ION, Ribulose bisphosphate carboxylase
Authors:Kaeser, B.P, Liu, A.K, Shih, P.M.
Deposit date:2023-12-27
Release date:2025-03-19
Last modified:2025-05-21
Method:ELECTRON MICROSCOPY (2.14 Å)
Cite:CABP-bound Decameric Rubisco from Candidatus Methanofastidiosum methylthiophilus
To Be Published
5VVL
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BU of 5vvl by Molmil
Cas1-Cas2 bound to full-site mimic with Ni
Descriptor: CRISPR-associated endonuclease Cas1, CRISPR-associated endoribonuclease Cas2, DNA (11-MER), ...
Authors:Wright, A.V, Knott, G.J, Doxzen, K.D, Doudna, J.A.
Deposit date:2017-05-19
Release date:2017-08-02
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.31 Å)
Cite:Structures of the CRISPR genome integration complex.
Science, 357, 2017
7MJI
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BU of 7mji by Molmil
Cryo-EM structure of the SARS-CoV-2 N501Y mutant spike protein ectodomain bound to VH ab8 (focused refinement of RBD and VH ab8)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, VH ab8
Authors:Zhu, X, Mannar, D, Srivastava, S.S, Berezuk, A.M, Demers, J.P, Saville, J.W, Leopold, K, Li, W, Dimitrov, D.S, Tuttle, K.S, Zhou, S, Chittori, S, Subramaniam, S.
Deposit date:2021-04-20
Release date:2021-05-12
Last modified:2024-10-09
Method:ELECTRON MICROSCOPY (2.81 Å)
Cite:Cryo-electron microscopy structures of the N501Y SARS-CoV-2 spike protein in complex with ACE2 and 2 potent neutralizing antibodies.
Plos Biol., 19, 2021
5IJ5
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BU of 5ij5 by Molmil
Crystal structure of Equine Serum Albumin in the presence of 50 mM zinc at pH 4.5
Descriptor: GLYCEROL, Serum albumin, ZINC ION
Authors:Handing, K.B, Majorek, K.A, Shabalin, I.G, Cymborowski, M.T, Zheng, H, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC)
Deposit date:2016-03-01
Release date:2016-03-16
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Circulatory zinc transport is controlled by distinct interdomain sites on mammalian albumins.
Chem Sci, 7, 2016

243531

数据于2025-10-22公开中

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