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2ZXF
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Crystal structure of human glycyl-trna synthetase (GLYRS) in complex with AP4A (cocrystallized with AP4A)
分子名称: BIS(ADENOSINE)-5'-TETRAPHOSPHATE, Glycyl-tRNA synthetase
著者Guo, R.T, Yang, X.L, Schimmel, P.
登録日2008-12-23
公開日2009-08-25
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (3.4 Å)
主引用文献Crystal structures and biochemical analyses suggest unique mechanism and role for human GlyRS in Ap4A homeostasis
To be Published
6RQ7
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Gadolinium MRI contrast compound binding in human plasma glycoprotein afamin - resurrection of highly anisotropic data
分子名称: 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Rupp, B, Bowler, M.W, Naschberger, A, Juyoux, P, vonVelsen, J.
登録日2019-05-15
公開日2019-07-10
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.69 Å)
主引用文献Controlled dehydration, structural flexibility and gadolinium MRI contrast compound binding in the human plasma glycoprotein afamin.
Acta Crystallogr D Struct Biol, 75, 2019
6RQK
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Crystal structure of GH125 1,6-alpha-mannosidase from Clostridium perfringens in complex with mannoimidazole
分子名称: (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, Alpha-1,6-mannosidase
著者Males, A, Davies, G.J.
登録日2019-05-16
公開日2019-08-28
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Distortion of mannoimidazole supports a B2,5boat transition state for the family GH125 alpha-1,6-mannosidase from Clostridium perfringens.
Org.Biomol.Chem., 17, 2019
8TAT
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CRYSTAL STRUCTURE OF R9A SPIN LABELED T4 LYSOZYME MUTANT K65R9A/R76R9A
分子名称: Endolysin, methyl 1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxylate, radical
著者Chen, M, Hubbell, W.L, Cascio, D.
登録日2023-06-27
公開日2024-06-05
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献A Highly Ordered Nitroxide Side Chain for Distance Mapping and Monitoring Slow Structural Fluctuations in Proteins.
Appl.Magn.Reson., 55, 2024
8H2U
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X-ray Structure of photosystem I-LHCI super complex from Chlamydomonas reinhardtii.
分子名称: (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ...
著者Tanaka, H, Kubota-Kawai, H, Misumi, Y, Kurisu, G.
登録日2022-10-07
公開日2023-06-14
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (3.4 Å)
主引用文献Three structures of PSI-LHCI from Chlamydomonas reinhardtii suggest a resting state re-activated by ferredoxin.
Biochim Biophys Acta Bioenerg, 1864, 2023
4LXT
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Crystal structure WlaRD, a sugar 3N-formyl transferase in the presence of dTdp-Qui3N and 5-N-Formyl-THF
分子名称: 1,2-ETHANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, CHLORIDE ION, ...
著者Thoden, J.B, Goneau, M.-F, Gilbert, M, Holden, H.M.
登録日2013-07-30
公開日2013-08-14
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Structure of a sugar N-formyltransferase from Campylobacter jejuni.
Biochemistry, 52, 2013
6UDT
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X-ray co-crystal structure of compound 10 bound to human Mcl-1
分子名称: (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10,18-dihydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Huang, X, Whittington, D.
登録日2019-09-19
公開日2019-12-04
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
8PFV
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X-ray structure of the adduct formed upon reaction of Lysozyme with [Ru2Cl(DAniF)(O2CCH3)3] in condition A
分子名称: 9,11-bis(4-methoxyphenyl)-3,7-dimethyl-2,4,6,8-tetraoxa-9,11-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane, CHLORIDE ION, Lysozyme C, ...
著者Teran, A, Ferraro, G, Merlino, A.
登録日2023-06-16
公開日2023-07-19
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Charge effect in protein metalation reactions by diruthenium complexes
Inorg Chem Front, 2023
6M8U
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Crystal structure of UbiX-like FMN prenyltransferase AF1214 from Archaeoglobus fulgidus, prenylated-FMN complex
分子名称: 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Flavin prenyltransferase UbiX, PHOSPHATE ION
著者Stogios, P.J, Skarina, T, Khusnutidinova, A, Wawrzak, Z, Yakunin, A.F, Savchenko, A.
登録日2018-08-22
公開日2020-02-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.221 Å)
主引用文献Crystal structure of UbiX-like FMN prenyltransferase AF1214 from Archaeoglobus fulgidus, prenylated-FMN complex
To Be Published
8TO6
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Escherichia coli RNA polymerase unwinding intermediate (I1d) at the lambda PR promoter
分子名称: (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol, DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ...
著者Darst, S.A, Saecker, R.M, Mueller, A.U.
登録日2023-08-02
公開日2024-07-03
実験手法ELECTRON MICROSCOPY (2.9 Å)
主引用文献Early intermediates in bacterial RNA polymerase promoter melting visualized by time-resolved cryo-electron microscopy
Nat.Struct.Mol.Biol., 2024
8TO1
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Escherichia coli RNA polymerase unwinding intermediate (I1a) at the lambda PR promoter
分子名称: (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol, DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ...
著者Darst, S.A, Saecker, R.M, Mueller, A.U.
登録日2023-08-02
公開日2024-07-03
実験手法ELECTRON MICROSCOPY (2.8 Å)
主引用文献Early intermediates in bacterial RNA polymerase promoter melting visualized by time-resolved cryo-electron microscopy
Nat.Struct.Mol.Biol., 2024
8TO8
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BU of 8to8 by Molmil
Escherichia coli RNA polymerase unwinding intermediate (I1b) at the lambda PR promoter
分子名称: (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol, DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ...
著者Darst, S.A, Saecker, R.M, Mueller, A.U.
登録日2023-08-03
公開日2024-07-03
実験手法ELECTRON MICROSCOPY (2.9 Å)
主引用文献Early intermediates in bacterial RNA polymerase promoter melting visualized by time-resolved cryo-electron microscopy
Nat.Struct.Mol.Biol., 2024
8HB5
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BU of 8hb5 by Molmil
Crystal structure of Mincle in complex with HD-275
分子名称: (2~{R},3~{R},4~{S},5~{S},6~{R})-6-(methoxymethyl)oxane-2,3,4,5-tetrol, C-type lectin domain family 4 member E, CALCIUM ION
著者Ishizuka, S, Nagae, M, Yamasaki, S.
登録日2022-10-27
公開日2023-08-09
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献PGL-III, a Rare Intermediate of Mycobacterium leprae Phenolic Glycolipid Biosynthesis, Is a Potent Mincle Ligand.
Acs Cent.Sci., 9, 2023
6OOK
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BU of 6ook by Molmil
CTX-M-14 Beta Lactamase with Compound 3
分子名称: 3-(pyridin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide, Beta-lactamase, PHOSPHATE ION
著者Kemp, M, Chen, Y.
登録日2019-04-23
公開日2020-07-01
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献An Empirical Study of Amide-Heteroarene pi-Stacking Interactions Using Reversible Inhibitors of a Bacterial Serine Hydrolase.
Org Chem Front, 6, 2019
6O6G
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BU of 6o6g by Molmil
Co-crystal structure of Mcl1 with inhibitor
分子名称: (3S)-5-(cyclobutylmethyl)-3-(2,4-dichlorophenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Huang, X.
登録日2019-03-06
公開日2019-05-15
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Cancer Discov, 8, 2018
6UJJ
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BU of 6ujj by Molmil
Discovery of fragment-inspired heterocyclic benzenesulfonamides as inhibitors of the WDR5-MYC interaction
分子名称: 5-[4-(trifluoromethyl)phenyl]-1H-tetrazole, WD repeat-containing protein 5
著者Phan, J.
登録日2019-10-03
公開日2020-04-15
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.731 Å)
主引用文献Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J.Med.Chem., 63, 2020
7ANS
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BU of 7ans by Molmil
Structure of SARS-CoV-2 Main Protease bound to Adrafinil.
分子名称: 2-[(diphenylmethyl)-oxidanyl-$l^{3}-sulfanyl]-~{N}-oxidanyl-ethanamide, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Ewert, W, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A.
登録日2020-10-12
公開日2020-12-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
6LPJ
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A2AR crystallized in EROCOC17+4, LCP-SFX at 277 K
分子名称: 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, CHOLESTEROL, ...
著者Ihara, K, Hato, M, Nakane, T, Yamashita, K, Kimura-Someya, T, Hosaka, T, Ishizuka-Katsura, Y, Tanaka, R, Tanaka, T, Sugahara, M, Hirata, K, Yamamoto, M, Nureki, O, Tono, K, Nango, E, Iwata, S, Shirouzu, M.
登録日2020-01-10
公開日2020-11-25
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Isoprenoid-chained lipid EROCOC 17+4 : a new matrix for membrane protein crystallization and a crystal delivery medium in serial femtosecond crystallography.
Sci Rep, 10, 2020
6M93
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Monophosphorylated pSer33 b-Catenin peptide, b-TrCP/Skp1, NRX-1933 ternary complex
分子名称: 2-oxo-N-[3-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide, Catenin beta-1, F-box/WD repeat-containing protein 1A, ...
著者Simonetta, K.R, Clifton, M.C, Walter, R.L, Ranieri, G.M, Lee, S.J.
登録日2018-08-22
公開日2019-04-03
最終更新日2019-04-10
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Prospective discovery of small molecule enhancers of an E3 ligase-substrate interaction.
Nat Commun, 10, 2019
7AQJ
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Structure of SARS-CoV-2 Main Protease bound to Triglycidyl isocyanurate.
分子名称: 1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione, 3C-like proteinase, Triglycidyl isocyanurate
著者Ewert, W, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A.
登録日2020-10-22
公開日2020-12-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.59 Å)
主引用文献X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
7AVD
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Structure of SARS-CoV-2 Main Protease bound to SEN1269 ligand
分子名称: 3-[[5-[3-(dimethylamino)phenoxy]pyrimidin-2-yl]amino]phenol, 3C-like proteinase, CHLORIDE ION
著者Koua, F, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Ewert, W, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A.
登録日2020-11-05
公開日2020-12-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
6RSZ
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Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide
分子名称: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-ethyl-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide, Carbonic anhydrase 2, ...
著者Gloeckner, S, Ngo, K, Heine, A, Klebe, G.
登録日2019-05-22
公開日2020-04-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.089 Å)
主引用文献The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
7AWU
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Structure of SARS-CoV-2 Main Protease bound to LSN2463359.
分子名称: 3C-like proteinase, CHLORIDE ION, ~{N}-propan-2-yl-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide
著者Ewert, W, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A.
登録日2020-11-09
公開日2020-12-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
6S4B
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Crystal Structure of BRD4(1) bound to inhibitor BUX1 (8)
分子名称: (R,R)-2,3-BUTANEDIOL, Bromodomain-containing protein 4, CALCIUM ION, ...
著者Huegle, M.
登録日2019-06-27
公開日2020-12-09
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020
8PBG
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Mutant K1556T of the dihydroorotase domain of human CAD protein bound to the inhibitor fluoroorotate
分子名称: 5-FLUORO-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, CAD protein, FORMIC ACID, ...
著者del Cano-Ochoa, F, Ramon-Maiques, S.
登録日2023-06-09
公開日2023-11-01
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Beyond genetics: Deciphering the impact of missense variants in CAD deficiency.
J Inherit Metab Dis, 46, 2023

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