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8BOY
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BU of 8boy by Molmil
X-ray structure of the adduct formed upon reaction of the five-coordinate Pt(II) complex, 1-Me,Me, with HEWL at pH 4.0
分子名称: 1-[1,3-dimethyl-4-(1~{H}-1,2,3-triazol-5-yl)imidazol-1-ium-2-yl]-1,2',11'-trimethyl-spiro[1$l^{6}-platinacycloprop-2-ene-1,15'-1,12-diaza-15$l^{6}-platinatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-2,4,6,8,10,13-hexaene], Lysozyme C, NITRATE ION, ...
著者Ferraro, G, Tito, G, Merlino, A.
登録日2022-11-15
公開日2023-02-22
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Impact of Hydrophobic Chains in Five-Coordinate Glucoconjugate Pt(II) Anticancer Agents.
Int J Mol Sci, 24, 2023
7RWI
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BU of 7rwi by Molmil
Mycobacterium tuberculosis RNA polymerase sigma L holoenzyme open promoter complex containing TNP-2198
分子名称: (3aM,9S,10bP,14S,15R,16S,17R,18R,19R,20S,21S,25R)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-5,10,26-trioxo-3,5,9,10-tetrahydrospiro[9,4-(epoxypentadecanoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl acetate, DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ...
著者Molodtsov, V, Ebright, R.H.
登録日2021-08-19
公開日2022-03-02
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3.7 Å)
主引用文献Design, Synthesis, and Characterization of TNP-2198, a Dual-Targeted Rifamycin-Nitroimidazole Conjugate with Potent Activity against Microaerophilic and Anaerobic Bacterial Pathogens.
J.Med.Chem., 65, 2022
4YBB
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BU of 4ybb by Molmil
High-resolution structure of the Escherichia coli ribosome
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 1,4-DIAMINOBUTANE, ...
著者Noeske, J, Wasserman, M.R, Terry, D.S, Altman, R.B, Blanchard, S.C, Cate, J.H.D.
登録日2015-02-18
公開日2015-03-18
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献High-resolution structure of the Escherichia coli ribosome.
Nat.Struct.Mol.Biol., 22, 2015
7O9W
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BU of 7o9w by Molmil
Encequidar-bound human P-glycoprotein in complex with UIC2-Fab
分子名称: Multidrug resistance protein 1, UIC2 Fab-fragment heavy chain, UIC2 Fab-fragment light chain, ...
著者Nosol, K, Locher, K.P.
登録日2021-04-17
公開日2022-01-12
最終更新日2022-01-26
実験手法ELECTRON MICROSCOPY (3.5 Å)
主引用文献Discovery and Characterization of Potent Dual P-Glycoprotein and CYP3A4 Inhibitors: Design, Synthesis, Cryo-EM Analysis, and Biological Evaluations.
J.Med.Chem., 65, 2022
7NRB
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BU of 7nrb by Molmil
Re-refinement of MK3-inhibitor complex
分子名称: 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP kinase-activated protein kinase 3
著者Croll, T.I, Read, R.J.
登録日2021-03-03
公開日2022-01-12
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Adaptive Cartesian and torsional restraints for interactive model rebuilding.
Acta Crystallogr D Struct Biol, 77, 2021
4EUV
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Crystal Structure of PelD 158-CT from Pseudomonas aeruginosa PAO1, in complex with c-di-GMP, form 1
分子名称: 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), PelD
著者Li, Z, Chen, J, Nair, S.K.
登録日2012-04-25
公開日2012-07-25
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structures of the PelD Cyclic Diguanylate Effector Involved in Pellicle Formation in Pseudomonas aeruginosa PAO1.
J.Biol.Chem., 287, 2012
5JAX
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BU of 5jax by Molmil
PKG I's Carboyl Terminal Cyclic Nucleotide Binding Domain (CNB-B) in a complex with 8-Br-cGMP
分子名称: 2-amino-8-bromo-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one, CALCIUM ION, SODIUM ION, ...
著者Campbell, J.C, Sankaran, B, Kim, C.W.
登録日2016-04-12
公開日2017-04-19
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.486 Å)
主引用文献Structural Basis of Analog Specificity in PKG I and II.
ACS Chem. Biol., 12, 2017
7BFZ
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BU of 7bfz by Molmil
X-ray structure of human prostate-specific membrane antigen(PSMA) in complex with a inhibitor Glu-490
分子名称: (((S)-1-carboxy-5-((E)-2-cyano-3-(5-(1-(3-methoxy-3-oxopropyl)-1,2,3,4-tetrahydroquinolin-6-yl)thiophen-2-yl)acrylamido)pentyl)carbamoyl)-L-glutamic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Rakhimbekova, A, Motlova, L, Barinka, C.
登録日2021-01-05
公開日2021-08-18
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献A prostate-specific membrane antigen activated molecular rotor for real-time fluorescence imaging.
Nat Commun, 12, 2021
4ZXH
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BU of 4zxh by Molmil
Crystal Structure of holo-AB3403 a four domain nonribosomal peptide synthetase from Acinetobacter Baumanii
分子名称: 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 4'-PHOSPHOPANTETHEINE, ABBFA_003403, ...
著者Drake, E.J, Miller, B.R, Allen, C.L, Gulick, A.M.
登録日2015-05-20
公開日2015-12-30
最終更新日2019-12-25
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structures of two distinct conformations of holo-non-ribosomal peptide synthetases.
Nature, 529, 2016
3JT5
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BU of 3jt5 by Molmil
Structure of neuronal nitric oxide synthase heme domain complexed with N~5~-[2-(ethylsulfanyl)ethanimidoyl]-L-ornithine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, Nitric oxide synthase, ...
著者Li, H, Poulos, T.L.
登録日2009-09-11
公開日2010-01-12
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Heme-coordinating inhibitors of neuronal nitric oxide synthase. Iron-thioether coordination is stabilized by hydrophobic contacts without increased inhibitor potency.
J.Am.Chem.Soc., 132, 2010
7BW1
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BU of 7bw1 by Molmil
Crystal structure of Steroid 5-alpha-reductase 2 in complex with Finasteride
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3-oxo-5-alpha-steroid 4-dehydrogenase 2, SULFATE ION, ...
著者Xiao, Q, Zhang, C, Wei, Z.
登録日2020-04-13
公開日2020-08-05
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structure of human steroid 5 alpha-reductase 2 with anti-androgen drug finasteride.
Res Sq, 2020
7THU
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BU of 7thu by Molmil
Structure of reduced bovine cytochrome c oxidase at 1.93 Angstrom resolution obtained by synchrotron X-rays
分子名称: (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ...
著者Ishigami, I, Rousseau, D.L, Yeh, S.-R.
登録日2022-01-12
公開日2022-03-30
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Temperature-dependent structural transition following X-ray-induced metal center reduction in oxidized cytochrome c oxidase.
J.Biol.Chem., 298, 2022
7BTS
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BU of 7bts by Molmil
Structure of human beta1 adrenergic receptor bound to epinephrine and nanobody 6B9
分子名称: (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHOLESTEROL, ...
著者Xu, X, Kaindl, J, Clark, M, Hubner, H, Hirata, K, Sunahara, R, Gmeiner, P, Kobilka, B.K, Liu, X.
登録日2020-04-02
公開日2020-12-02
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (3.13 Å)
主引用文献Binding pathway determines norepinephrine selectivity for the human beta 1 AR over beta 2 AR.
Cell Res., 31, 2021
5JH7
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BU of 5jh7 by Molmil
Tubulin-Eribulin complex
分子名称: (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (non-preferred name), 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ...
著者Doodhi, H, Prota, A.E, Rodriguez-Garcia, R, Xiao, H, Custar, D.W, Bargsten, K, Katrukha, E.A, Hilbert, M, Hua, S, Jiang, K, Grigoriev, I, Yang, C.-P.H, Cox, D, Band Horwitz, S, Kapitein, L.C, Akhmanova, A, Steinmetz, M.O.
登録日2016-04-20
公開日2016-06-29
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Termination of Protofilament Elongation by Eribulin Induces Lattice Defects that Promote Microtubule Catastrophes.
Curr.Biol., 26, 2016
7TIH
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BU of 7tih by Molmil
Structure of oxidized bovine cytochrome c oxidase with reduced metal centers induced by synchrotron X-ray exposure
分子名称: (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ...
著者Ishigami, I, Rousseau, D.L, Yeh, S.-R, Russi, S, Cohen, A.
登録日2022-01-13
公開日2022-03-30
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Temperature-dependent structural transition following X-ray-induced metal center reduction in oxidized cytochrome c oxidase.
J.Biol.Chem., 298, 2022
7TIE
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BU of 7tie by Molmil
Structure of oxidized bovine cytochrome c oxidase at 1.90 Angstrom resolution obtained by synchrotron X-rays
分子名称: (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ...
著者Ishigami, I, Rousseau, D.L, Yeh, S.-R.
登録日2022-01-13
公開日2022-03-30
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Temperature-dependent structural transition following X-ray-induced metal center reduction in oxidized cytochrome c oxidase.
J.Biol.Chem., 298, 2022
3FRK
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BU of 3frk by Molmil
X-ray structure of QdtB from T. thermosaccharolyticum in complex with a PLP:TDP-3-aminoquinovose aldimine
分子名称: (2R,3R,4S,5S,6R)-3,5-dihydroxy-4-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate, QdtB
著者Thoden, J.B, Holden, H.M.
登録日2009-01-08
公開日2009-02-17
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Structural analysis of QdtB, an aminotransferase required for the biosynthesis of dTDP-3-acetamido-3,6-dideoxy-alpha-D-glucose.
Biochemistry, 48, 2009
7BYL
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BU of 7byl by Molmil
Cryo-EM structure of human KCNQ4
分子名称: Calmodulin-3, Green fluorescent protein,Potassium voltage-gated channel subfamily KQT member 4, POTASSIUM ION, ...
著者Shen, H, Li, T, Yue, Z.
登録日2020-04-23
公開日2020-12-02
最終更新日2024-03-27
実験手法ELECTRON MICROSCOPY (2.5 Å)
主引用文献Structural Basis for the Modulation of Human KCNQ4 by Small-Molecule Drugs.
Mol.Cell, 81, 2021
7TII
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BU of 7tii by Molmil
Annealed structure of oxidized bovine cytochrome c oxidase with reduced metal centers induced by synchrotron X-ray exposure
分子名称: (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ...
著者Ishigami, I, Rousseau, D.L, Yeh, S.-R, Russi, S, Cohen, A.
登録日2022-01-13
公開日2022-03-30
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Temperature-dependent structural transition following X-ray-induced metal center reduction in oxidized cytochrome c oxidase.
J.Biol.Chem., 298, 2022
3JT7
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BU of 3jt7 by Molmil
Structure of neuronal nitric oxide synthase heme domain complexed with N~5~-[2-(propylsulfanyl)ethanimidoyl]-L-ornithine
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, Nitric oxide synthase, ...
著者Li, H, Poulos, T.L.
登録日2009-09-11
公開日2010-01-12
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Heme-coordinating inhibitors of neuronal nitric oxide synthase. Iron-thioether coordination is stabilized by hydrophobic contacts without increased inhibitor potency.
J.Am.Chem.Soc., 132, 2010
5JGZ
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BU of 5jgz by Molmil
Spin-Labeled T4 Lysozyme Construct T151V1
分子名称: CHLORIDE ION, Endolysin, HEXANE-1,6-DIOL, ...
著者Balo, A.R, Feyrer, H, Ernst, O.P.
登録日2016-04-20
公開日2017-02-15
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.534 Å)
主引用文献Toward Precise Interpretation of DEER-Based Distance Distributions: Insights from Structural Characterization of V1 Spin-Labeled Side Chains.
Biochemistry, 55, 2016
5LWM
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BU of 5lwm by Molmil
Crystal structure of JAK3 in complex with Compound 4 (FM381)
分子名称: 1,2-ETHANEDIOL, 1-phenylurea, 2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide, ...
著者Chaikuad, A, Forster, M, Mukhopadhyay, S, Kupinska, K, Ellis, K, Mahajan, P, Burgess-Brown, N, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC)
登録日2016-09-18
公開日2016-10-26
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Selective JAK3 Inhibitors with a Covalent Reversible Binding Mode Targeting a New Induced Fit Binding Pocket.
Cell Chem Biol, 23, 2016
6TP6
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BU of 6tp6 by Molmil
Crystal structure of the Orexin-1 receptor in complex with filorexant
分子名称: (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, CHLORIDE ION, Orexin receptor type 1, ...
著者Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A.
登録日2019-12-12
公開日2020-01-01
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.338 Å)
主引用文献Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
7B8R
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BU of 7b8r by Molmil
Doxycycline bound structure of bacterial efflux pump.
分子名称: (4S,4AR,5S,5AR,6R,12AS)-4-(DIMETHYLAMINO)-3,5,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE, DARPin, DI(HYDROXYETHYL)ETHER, ...
著者Wilhelm, J, Sjuts, H, Pos, K.M.
登録日2020-12-13
公開日2021-10-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural and functional analysis of the promiscuous AcrB and AdeB efflux pumps suggests different drug binding mechanisms.
Nat Commun, 12, 2021
6WFK
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Crystal structure of human Naa50 in complex with CoA and an inhibitor (compound 4a) identified using DNA encoded library technology
分子名称: (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide, COENZYME A, N-alpha-acetyltransferase 50
著者Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E.
登録日2020-04-03
公開日2020-07-01
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library.
Acs Med.Chem.Lett., 11, 2020

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