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8B23
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BU of 8b23 by Molmil
Time-resolved structure of K+-dependent Na+-PPase from Thermotoga maritima 600-seconds post reaction initiation with Na+
分子名称: DIPHOSPHATE, K(+)-stimulated pyrophosphate-energized sodium pump, MAGNESIUM ION
著者Strauss, J, Vidilaseris, K, Goldman, A.
登録日2022-09-12
公開日2024-01-17
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (3.84 Å)
主引用文献Functional and structural asymmetry suggest a unifying principle for catalysis in membrane-bound pyrophosphatases.
Embo Rep., 25, 2024
8B21
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BU of 8b21 by Molmil
Time-resolved structure of K+-dependent Na+-PPase from Thermotoga maritima 0-60-seconds post reaction initiation with Na+
分子名称: DI(HYDROXYETHYL)ETHER, DODECYL-BETA-D-MALTOSIDE, K(+)-stimulated pyrophosphate-energized sodium pump, ...
著者Strauss, J, Vidilaseris, K, Goldman, A.
登録日2022-09-12
公開日2024-01-17
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (2.59 Å)
主引用文献Functional and structural asymmetry suggest a unifying principle for catalysis in membrane-bound pyrophosphatases.
Embo Rep., 25, 2024
5HLL
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BU of 5hll by Molmil
Re-refinement of 4g4a: room-temperature X-ray diffraction study of cisplatin and its binding to His15 of HEWL after 14 months chemical exposure in the presence of DMSO.
分子名称: AMMONIA, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Helliwell, J.R.
登録日2016-01-15
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Re-refinement of 4g4a: room-temperature X-ray diffraction study of cisplatin and its binding to His15 of HEWL after 14 months chemical exposure in the presence of DMSO.
Acta Crystallogr F Struct Biol Commun, 72, 2016
5I6U
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BU of 5i6u by Molmil
The crystal structure of PI3Kdelta with compound 32
分子名称: 2-[(1S)-1-({6-amino-5-[(1H-pyrazol-4-yl)ethynyl]pyrimidin-4-yl}amino)ethyl]-5-chloro-3-phenylquinazolin-4(3H)-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Somoza, J.R, Villasenor, A.G.
登録日2016-02-16
公開日2017-02-22
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.842 Å)
主引用文献The crystal structure of PI3Kdelta with compound 32
To Be Published
5MJG
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BU of 5mjg by Molmil
Single-shot pink beam serial crystallography: Thaumatin
分子名称: S,R MESO-TARTARIC ACID, SODIUM ION, Thaumatin-1
著者Meents, A, Oberthuer, D, Lieske, J, Srajer, V.
登録日2016-12-01
公開日2017-12-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Single-shot pink beam serial crystallography: Thaumatin
To Be Published
7UK2
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BU of 7uk2 by Molmil
Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with NN-390
分子名称: Hdac6 protein, N-hydroxy-4-{[(propan-2-yl)(2,3,4,5-tetrafluorobenzene-1-sulfonyl)amino]methyl}benzamide, POTASSIUM ION, ...
著者Erdogan, F, Seo, H.-S, Dhe-Paganon, S.
登録日2022-03-31
公開日2022-11-02
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献High Efficacy and Drug Synergy of HDAC6-Selective Inhibitor NN-429 in Natural Killer (NK)/T-Cell Lymphoma.
Pharmaceuticals, 15, 2022
6ZF5
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BU of 6zf5 by Molmil
Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction
分子名称: 1-[3-[(4-butylphenyl)sulfonyl-(2-hydroxy-2-oxoethyl)amino]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ...
著者Narayanan, D, Bach, A, Gajhede, M.
登録日2020-06-16
公開日2021-04-14
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.29 Å)
主引用文献Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
6ZEX
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BU of 6zex by Molmil
Keap1 kelch domain bound to a small molecule fragment
分子名称: 5-cyclopropyl-1-phenyl-pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1
著者Narayanan, D, Bach, A, Gajhede, M.
登録日2020-06-16
公開日2021-04-14
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
8SCA
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BU of 8sca by Molmil
Rec3 Domain from S. pyogenes Cas9
分子名称: 1,2-ETHANEDIOL, CRISPR-associated endonuclease Cas9/Csn1
著者D'Ordine, A.M, Skeens, E, Lisi, G.P, Jogl, G.
登録日2023-04-05
公開日2024-03-13
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献High-fidelity, hyper-accurate, and evolved mutants rewire atomic-level communication in CRISPR-Cas9.
Sci Adv, 10, 2024
8DTA
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BU of 8dta by Molmil
Metal sensitive GFP (mseGFP) complexed with phenylarsine oxide.
分子名称: CALCIUM ION, DI(HYDROXYETHYL)ETHER, Green fluorescent protein, ...
著者Rosenbaum, J.C, Carlson, A.E.
登録日2022-07-25
公開日2023-07-05
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Glutathione modulates metal binding to proteins.
TBD
8EE2
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BU of 8ee2 by Molmil
Crystal Structure of Nanobody VHH219 Bound to Its Antigen PA14 Cif
分子名称: CFTR inhibitory factor, Nanobody VHH219
著者Simard, A.R, Madden, D.R.
登録日2022-09-06
公開日2023-09-13
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystal Structure of Nanobody VHH219 Bound to Its Antigen PA14 Cif
To Be Published
8E2N
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BU of 8e2n by Molmil
Crystal Structure of Nanobody VHH113 Specific for PA14 Cif
分子名称: Nanobody VHH113
著者Simard, A.R, Madden, D.R.
登録日2022-08-15
公開日2023-10-04
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Crystal Structure of Nanobody VHH113 Specific for PA14 Cif
To Be Published
6XR3
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BU of 6xr3 by Molmil
X-ray Structure of SARS-CoV-2 main protease bound to GRL-024-20 at 1.45 A
分子名称: 3C-like proteinase, N-[(2S)-1-({(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
著者Anson, B, Ghosh, A.K, Mesecar, A, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2020-07-10
公開日2020-08-19
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献X-ray Structure of SARS-CoV-2 main protease bound to GRL-024-20 at 1.45 A
To Be Published
7TN1
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BU of 7tn1 by Molmil
Multistate design to stabilize viral class I fusion proteins
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Fusion glycoprotein F0
著者Huang, J, Banerjee, A, Gonzalez, K, Mousa, J, Strauch, E.
登録日2022-01-20
公開日2023-07-12
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Multistate design to stabilize viral class I fusion proteins
To Be Published
6Z2H
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BU of 6z2h by Molmil
Citryl-CoA lyase module of human ATP citrate lyase in complex with (3S)-citryl-CoA.
分子名称: (3S)-citryl-Coenzyme A, ACETYL COENZYME *A, ATP-citrate synthase, ...
著者Verschueren, K.H.G, Verstraete, K.
登録日2020-05-15
公開日2021-05-26
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Acetyl-CoA is produced by the citrate synthase homology module of ATP-citrate lyase.
Nat.Struct.Mol.Biol., 28, 2021
8TJG
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BU of 8tjg by Molmil
Structure of Nei2 from Mycobacterium smegmatis in complex with Zn2+
分子名称: DNA-(apurinic or apyrimidinic site) lyase, ZINC ION
著者Warren, G, Shuman, S.
登録日2023-07-21
公開日2024-03-06
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Structure of Nei2 from Mycobacterium smegmatis in complex with Zn2+
To Be Published
7AYG
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BU of 7ayg by Molmil
oxalyl-CoA decarboxylase from Methylorubrum extorquens with bound TPP and ADP
分子名称: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Putative oxalyl-CoA decarboxylase (Oxc, ...
著者Pfister, P, Burgener, S, Nattermann, M, Zarzycki, J, Erb, T.J.
登録日2020-11-12
公開日2021-04-28
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Engineering a Highly Efficient Carboligase for Synthetic One-Carbon Metabolism.
Acs Catalysis, 11, 2021
7B2E
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BU of 7b2e by Molmil
quadruple mutant of oxalyl-CoA decarboxylase from Methylorubrum extorquens with bound TPP and ADP
分子名称: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Putative oxalyl-CoA decarboxylase (Oxc, ...
著者Pfister, P, Burgener, S, Nattermann, M, Zarzycki, J, Erb, T.J.
登録日2020-11-26
公開日2021-04-28
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Engineering a Highly Efficient Carboligase for Synthetic One-Carbon Metabolism.
Acs Catalysis, 11, 2021
6YLV
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BU of 6ylv by Molmil
Translation initiation factor 4E in complex with 4-Cl-Bn7GpppG mRNA 5' cap analog
分子名称: 4-Cl-Bn7GpppG mRNA 5' cap analog, Eukaryotic translation initiation factor 4E, GLYCEROL
著者Kubacka, D, Wojcik, R, Baranowski, M.R, Kowalska, J, Jemielity, J.
登録日2020-04-07
公開日2020-06-10
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.66005659 Å)
主引用文献Novel N7-Arylmethyl Substituted Dinucleotide mRNA 5' cap Analogs: Synthesis and Evaluation as Modulators of Translation.
Pharmaceutics, 13, 2021
6XTV
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BU of 6xtv by Molmil
FULL-LENGTH LTTR LYSG FROM CORYNEBACTERIUM GLUTAMICUM WITH BOUND EFFECTOR ARG
分子名称: ARGININE, Lysine export transcriptional regulatory protein LysG
著者Hofmann, E, Syberg, F, Schlicker, C, Eggeling, L, Schendzielorz, G.
登録日2020-01-16
公開日2020-10-07
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Engineering and application of a biosensor with focused ligand specificity.
Nat Commun, 11, 2020
6T6H
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BU of 6t6h by Molmil
Apo structure of the Bottromycin epimerase BotH
分子名称: BotH, SODIUM ION, SULFATE ION
著者Koehnke, J, Sikandar, A.
登録日2019-10-18
公開日2020-07-15
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.18 Å)
主引用文献The bottromycin epimerase BotH defines a group of atypical alpha / beta-hydrolase-fold enzymes.
Nat.Chem.Biol., 16, 2020
6T6Z
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BU of 6t6z by Molmil
Structure of the Bottromycin epimerase BotH in complex with a bottromycin A2 derivative
分子名称: BotH, Bottromycin A2 derivative
著者Koehnke, J, Sikandar, A.
登録日2019-10-20
公開日2020-07-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献The bottromycin epimerase BotH defines a group of atypical alpha / beta-hydrolase-fold enzymes.
Nat.Chem.Biol., 16, 2020
6T6Y
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BU of 6t6y by Molmil
Structure of the Bottromycin epimerase BotH in complex with Bottromycin A2
分子名称: BotH, Bottromycin A2
著者Koehnke, J, Sikandar, A.
登録日2019-10-20
公開日2020-07-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献The bottromycin epimerase BotH defines a group of atypical alpha / beta-hydrolase-fold enzymes.
Nat.Chem.Biol., 16, 2020
6T6X
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BU of 6t6x by Molmil
Structure of the Bottromycin epimerase BotH in complex with substrate
分子名称: (4~{R})-2-[(1~{R})-1-[[(2~{S})-2-[[(2~{S})-3-methyl-2-[[(4~{Z},6~{S},9~{S},12~{S})-2,8,11-tris(oxidanylidene)-6,9-di(propan-2-yl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]butanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-3-oxidanylidene-propyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid, BotH
著者Koehnke, J, Sikandar, A.
登録日2019-10-20
公開日2020-07-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献The bottromycin epimerase BotH defines a group of atypical alpha / beta-hydrolase-fold enzymes.
Nat.Chem.Biol., 16, 2020
6T70
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BU of 6t70 by Molmil
Structure of the Bottromycin epimerase BotH in complex with Bottromycin A2 derivative
分子名称: BotH, Bottromycin A2 derivative, CHLORIDE ION, ...
著者Koehnke, J, Sikandar, A.
登録日2019-10-20
公開日2020-07-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献The bottromycin epimerase BotH defines a group of atypical alpha / beta-hydrolase-fold enzymes.
Nat.Chem.Biol., 16, 2020

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