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6BPI
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BU of 6bpi by Molmil
Crystal structure of SETDB1 Tudor domain with aryl triazole fragment peptide conjugates
分子名称: 1,2-ETHANEDIOL, Histone-lysine N-methyltransferase SETDB1, MLY-SER-THR-E2G, ...
著者MADER, P, Mendoza-Sanchez, R, DONG, A, DOBROVETSKY, E, IQBAL, A, CORLESS, V, TEMPEL, W, LIEW, S.K, SMIL, D, DELA SENA, C.C, KENNEDY, S, DIAZ, D.B, SCHAPIRA, M, VEDADI, M, BROWN, P.J, Santhakumar, V, FRYE, S, Bountra, C, Edwards, A.M, YUDIN, A.K, Arrowsmith, C.H, Structural Genomics Consortium (SGC)
登録日2017-11-23
公開日2017-12-27
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Crystal structure of SETDB1 Tudor domain with aryl triazole fragment peptide conjugates
to be published
5MA3
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GFP-binding DARPin fusion gc_R11
分子名称: 1,2-ETHANEDIOL, Green fluorescent protein, R11
著者Hansen, S, Stueber, J, Ernst, P, Bojar, D, Batyuk, A, Plueckthun, A.
登録日2016-11-03
公開日2017-11-08
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Design and applications of a clamp for Green Fluorescent Protein with picomolar affinity.
Sci Rep, 7, 2017
4YH6
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BU of 4yh6 by Molmil
Crystal structure of IL1RAPL1 ectodomain
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Interleukin-1 receptor accessory protein-like 1, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Yamagata, A, Fukai, S.
登録日2015-02-27
公開日2015-05-06
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Mechanisms of splicing-dependent trans-synaptic adhesion by PTP delta-IL1RAPL1/IL-1RAcP for synaptic differentiation.
Nat Commun, 6, 2015
5JOR
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BU of 5jor by Molmil
Crystal structure of unbound anti-glycan antibody Fab14.22 at 2.2 A
分子名称: Fab 14.22 light chain, Fab14.22 heavy chain, GLYCEROL, ...
著者Sarkar, A, Irimia, A, Teyton, L, Wilson, I.A.
登録日2016-05-02
公開日2017-03-22
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.206 Å)
主引用文献T cells control the generation of nanomolar-affinity anti-glycan antibodies.
J. Clin. Invest., 127, 2017
4TNJ
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RT XFEL structure of Photosystem II 500 ms after the 2nd illumination (2F) at 4.5 A resolution
分子名称: 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ...
著者Kern, J, Tran, R, Alonso-Mori, R, Koroidov, S, Echols, N, Hattne, J, Ibrahim, M, Gul, S, Laksmono, H, Sierra, R.G, Gildea, R.J, Han, G, Hellmich, J, Lassalle-Kaiser, B, Chatterjee, R, Brewster, A, Stan, C.A, Gloeckner, C, Lampe, A, DiFiore, D, Milathianaki, D, Fry, A.R, Seibert, M.M, Koglin, J.E, Gallo, E, Uhlig, J, Sokaras, D, Weng, T.-C, Zwart, P.H, Skinner, D.E, Bogan, M.J, Messerschmidt, M, Glatzel, P, Williams, G.J, Boutet, S, Adams, P.D, Zouni, A, Messinger, J, Sauter, N.K, Bergmann, U, Yano, J, Yachandra, V.K.
登録日2014-06-04
公開日2014-07-09
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (4.5 Å)
主引用文献Taking snapshots of photosynthetic water oxidation using femtosecond X-ray diffraction and spectroscopy.
Nat Commun, 5, 2014
5CE5
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Probing the roles of two tryptophans surrounding the unique zinc coordination site in lipase family I.5
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, CALCIUM ION, ...
著者Sezerman, O.U, Podjarny, A.D, Emel, T, Cousido-Siah, A, Mitschler, A.
登録日2015-07-06
公開日2015-12-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Probing the roles of two tryptophans surrounding the unique zinc coordination site in lipase family I.5.
Proteins, 84, 2016
5ESB
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Crystal structure of a genotype 1a/3a chimeric HCV NS3/4A protease in complex with Vaniprevir
分子名称: (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosine-7(3H)-carboxamide, NS3 protease, SULFATE ION, ...
著者Soumana, D, Yilmaz, N.K, Ali, A, Prachanronarong, K.L, Schiffer, C.A.
登録日2015-11-16
公開日2016-11-30
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Molecular and Dynamic Mechanism Underlying Drug Resistance in Genotype 3 Hepatitis C NS3/4A Protease.
J.Am.Chem.Soc., 138, 2016
5NJ6
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Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in ternary complex with Fab3949 and AZ7188 at 4.0 angstrom resolution
分子名称: Fab3949 H, Fab3949 L, Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2
著者Cheng, R.K.Y, Fiez-Vandal, C, Schlenker, O, Edman, K, Aggeler, B, Brown, D.G, Brown, G, Cooke, R.M, Dumelin, C.E, Dore, A.S, Geschwindner, S, Grebner, C, Hermansson, N.-O, Jazayeri, A, Johansson, P, Leong, L, Prihandoko, R, Rappas, M, Soutter, H, Snijder, A, Sundstrom, L, Tehan, B, Thornton, P, Troast, D, Wiggin, G, Zhukov, A, Marshall, F.H, Dekker, N.
登録日2017-03-28
公開日2017-05-03
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (4 Å)
主引用文献Structural insight into allosteric modulation of protease-activated receptor 2.
Nature, 545, 2017
4BVV
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BU of 4bvv by Molmil
Identification of small molecule inhibitors selective for apo(a) kringles KIV-7, KIV-10 and KV.
分子名称: 1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID, APOLIPOPROTEIN(A), SULFATE ION
著者Sandmark, J, Althage, M, Andersson, G.M.K, Antonsson, T, Blaho, S, Bodin, C, Bostrom, J, Chen, Y, Dahlen, A, Eriksson, P.O, Evertsson, E, Fex, T, Fjellstrom, O, Gustafsson, D, Hallberg, C, Hicks, R, Jarkvist, E, Johansson, C, Kalies, I, Kang, D, Svalstedt Karlsson, B, Kartberg, F, Legnehed, A, Lindqvist, A.M, Martinsson, S.A, Moberg, A, Petersson, A.U, Ridderstrom, M, Thelin, A, Tigerstrom, A, Vinblad, J, Xu, B, Knecht, W.
登録日2013-06-28
公開日2014-07-16
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Small Molecules Used to Decipher the Pathophysiological Roles of the Kringle Domains Kiv-7, - 10 and Kv of Apolipoprotein(A)
To be Published
4Y9P
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BU of 4y9p by Molmil
PA3825-EAL Ca-CdG Structure
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), CALCIUM ION, PA3825-EAL
著者Bellini, D, Horrell, S, Wagner, A, Strange, R, Walsh, M.A.
登録日2015-02-17
公開日2016-03-09
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.44 Å)
主引用文献MucR and PA3825 EAL-phosphodiesterase domains from Pseudomonas aeruginosa suggest roles for three metals in the active site
To Be Published
5JVG
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BU of 5jvg by Molmil
The large ribosomal subunit from Deinococcus radiodurans in complex with avilamycin
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 23S ribosomal RNA, 50S ribosomal protein L11, ...
著者Krupkin, M, Wekselman, I, Matzov, D, Eyal, Z, Diskin Posner, Y, Rozenberg, H, Zimmerman, E, Bashan, A, Yonath, A.
登録日2016-05-11
公開日2016-11-09
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (3.428 Å)
主引用文献Avilamycin and evernimicin induce structural changes in rProteins uL16 and CTC that enhance the inhibition of A-site tRNA binding.
Proc.Natl.Acad.Sci.USA, 113, 2016
8J1J
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BU of 8j1j by Molmil
Cryo-EM structure of the AsCas12f-YHAM-sgRNAS3-5v7-target DNA
分子名称: DNA (38-MER), MAGNESIUM ION, RNA (118-MER), ...
著者Hino, T, Omura, N.S, Nakagawa, R, Togashi, T, Takeda, N.S, Hiramoto, T, Tasaka, S, Hirano, H, Tokuyama, T, Uosaki, H, Ishiguro, H, Yamano, H, Ozaki, Y, Motooka, D, Mori, H, Kirita, Y, Kise, Y, Itoh, Y, Matoba, S, Aburatani, H, Yachie, N, Siksnys, V, Ohmori, T, Hoshino, A, Nureki, O.
登録日2023-04-13
公開日2023-09-27
実験手法ELECTRON MICROSCOPY (2.91 Å)
主引用文献Minimal and most efficient genome editing Cas enzyme
To Be Published
6DEV
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BU of 6dev by Molmil
Human caspase-6 E35K
分子名称: Caspase-6
著者Tubeleviciute-Aydin, A, Beautrait, A, Lynham, J, Sharma, G, Gorelik, A, Deny, L.J, Soya, N, Lukacs, G.L, Nagar, B, Marinier, A, LeBlanc, A.C.
登録日2018-05-13
公開日2019-03-27
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.348 Å)
主引用文献Identification of Allosteric Inhibitors against Active Caspase-6.
Sci Rep, 9, 2019
8J3R
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BU of 8j3r by Molmil
Cryo-EM structure of the AsCas12f-HKRA-sgRNAS3-5v7-target DNA
分子名称: DNA (37-MER), DNA (38-MER), MAGNESIUM ION, ...
著者Hino, T, Omura, N.S, Nakagawa, R, Togashi, T, Takeda, N.S, Hiramoto, T, Tasaka, S, Hirano, H, Tokuyama, T, Uosaki, H, Ishiguro, H, Yamano, H, Ozaki, Y, Motooka, D, Mori, H, Kirita, Y, Kise, Y, Itoh, Y, Matoba, S, Aburatani, H, Yachie, N, Siksnys, V, Ohmori, T, Hoshino, A, Nureki, O.
登録日2023-04-18
公開日2023-09-27
実験手法ELECTRON MICROSCOPY (2.95 Å)
主引用文献Minimal and most efficient genome editing Cas enzyme
To Be Published
4C4I
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BU of 4c4i by Molmil
Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1
分子名称: 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, DUAL SPECIFICITY PROTEIN KINASE TTK, tert-butyl 6-{[2-chloro-4-(dimethylcarbamoyl)phenyl]amino}-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
著者Naud, S, Westwood, I.M, Faisal, A, Sheldrake, P, Bavetsias, V, Atrash, B, Liu, M, Hayes, A, Schmitt, J, Wood, A, Choi, V, Boxall, K, Mak, G, Gurden, M, Valenti, M, de Haven Brandon, A, Henley, A, Baker, R, McAndrew, C, Matijssen, B, Burke, R, Eccles, S.A, Raynaud, F.I, Linardopoulos, S, van Montfort, R, Blagg, J.
登録日2013-09-05
公開日2013-12-04
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
J.Med.Chem., 56, 2013
4TRW
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BU of 4trw by Molmil
Structure of BACE1 complex with a syn-HEA-type inhibitor
分子名称: Beta-secretase 1, L-alpha-glutamyl-L-isoleucyl-N-[(2R,3S)-1-{[(1S)-1-carboxybutyl]amino}-2-hydroxy-5-methylhexan-3-yl]-3-thiophen-2-yl-L-alaninamide
著者Akaji, K, Teruya, K, Akiyama, T, Sanjho, A, Yamashita, E, Nakagawa, A.
登録日2014-06-18
公開日2015-07-01
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Evaluation of transition-state mimics in a superior BACE1 cleavage sequence as peptide-mimetic BACE1 inhibitors
Bioorg.Med.Chem., 23, 2015
8JHE
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Hyper-thermostable ancestral L-amino acid oxidase 2 (HTAncLAAO2)
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, Hyper thermostable ancestral L-amino acid oxidase
著者Kawamura, Y, Ishida, C, Miyata, R, Miyata, A, Hayashi, S, Fujinami, D, Ito, S, Nakano, S.
登録日2023-05-23
公開日2023-10-04
実験手法X-RAY DIFFRACTION (2.201 Å)
主引用文献Structural and functional analysis of hyper-thermostable ancestral L-amino acid oxidase that can convert Trp derivatives to D-forms by chemoenzymatic reaction.
Commun Chem, 6, 2023
3KNX
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BU of 3knx by Molmil
HCV NS3 protease domain with P1-P3 macrocyclic ketoamide inhibitor
分子名称: (2R)-2-{(3S,13S,16aS,17aR,17bS)-13-[({(1S)-1-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2,2-dimethylpropyl}carbamoyl)amino]-17,17-dimethyl-1,14-dioxooctadecahydro-2H-cyclopropa[3,4]pyrrolo[1,2-a][1,4]diazacyclohexadecin-3-yl}-2-hydroxy-N-prop-2-en-1-ylethanamide, BETA-MERCAPTOETHANOL, HCV NS3 Protease, ...
著者Venkatraman, S, Velazquez, F, Wu, W, Blackman, M, Chen, K.X, Bogen, S, Nair, L, Tong, X, Chase, R, Hart, A, Agrawal, S, Pichardo, J, Prongay, A, Cheng, K.-C, Girijavallabhan, V, Piwinski, J, Shih, N.-Y, Njoroge, F.G.
登録日2009-11-12
公開日2010-10-27
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Discovery and structure-activity relationship of P1-P3 ketoamide derived macrocyclic inhibitors of hepatitis C virus NS3 protease.
J.Med.Chem., 52, 2009
3KLR
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Bovine H-protein at 0.88 angstrom resolution
分子名称: GLYCEROL, Glycine cleavage system H protein, SULFATE ION
著者Higashiura, A, Kurakane, T, Matsuda, M, Suzuki, M, Inaka, K, Sato, M, Tanaka, H, Fujiwara, K, Nakagawa, A.
登録日2009-11-09
公開日2010-06-09
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (0.88 Å)
主引用文献High-resolution X-ray crystal structure of bovine H-protein at 0.88 A resolution
Acta Crystallogr.,Sect.D, 66, 2010
8J83
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Crystal structure of formate dehydrogenase from Methylorubrum extorquens AM1
分子名称: 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, DI(HYDROXYETHYL)ETHER, FE2/S2 (INORGANIC) CLUSTER, ...
著者Kobayashi, A, Taketa, M, Sowa, K, Kano, K, Higuchi, Y, Ogata, H.
登録日2023-04-29
公開日2023-10-11
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure and function relationship of formate dehydrogenases: an overview of recent progress.
Iucrj, 10, 2023
5EQQ
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Crystal structure of HCV NS3/4A WT protease in complex with 5172-Linear (MK-5172 linear analogue)
分子名称: NS3 protease, SULFATE ION, ZINC ION, ...
著者Soumana, D, Yilmaz, N.K, Ali, A, Prachanronarong, K.L, Aydin, C, Schiffer, C.A.
登録日2015-11-13
公開日2016-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Structural and Thermodynamic Effects of Macrocyclization in HCV NS3/4A Inhibitor MK-5172.
Acs Chem.Biol., 11, 2016
8IYB
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Structure insight into substrate recognition and catalysis by feruloyl esterase from Aspergillus sydowii
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID, ...
著者Phienluphon, A, Kondo, K, Mikami, B, Nagata, T, Katahira, M.
登録日2023-04-04
公開日2023-10-25
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structural insights into the molecular mechanisms of substrate recognition and hydrolysis by feruloyl esterase from Aspergillus sydowii.
Int.J.Biol.Macromol., 253, 2023
4HXQ
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Crystal structure of human Arginase-1 complexed with inhibitor 14
分子名称: Arginase-1, MANGANESE (II) ION, [(5R)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
著者Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Whitehouse, D.L, Golebiowski, A, Ji, M, Zhang, M, Beckett, P, Sheeler, R, Andreoli, M, Conway, B, Mahboubi, K, Schroeter, H, Van Zandt, M.C, Podjarny, A.
登録日2012-11-12
公開日2013-03-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Discovery of (R)-2-Amino-6-borono-2-(2-(piperidin-1-yl)ethyl)hexanoic Acid and Congeners As Highly Potent Inhibitors of Human Arginases I and II for Treatment of Myocardial Reperfusion Injury.
J.Med.Chem., 56, 2013
4HZE
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Crystal structure of human Arginase-2 complexed with inhibitor 9
分子名称: Arginase-2, mitochondrial, BENZAMIDINE, ...
著者Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Whitehouse, D.L, Golebiowski, A, Ji, M, Zhang, M, Beckett, P, Sheeler, R, Andreoli, M, Conway, B, Mahboubi, K, Schroeter, H, Van Zandt, M.C, Podjarny, A.
登録日2012-11-15
公開日2013-03-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.602 Å)
主引用文献Discovery of (R)-2-Amino-6-borono-2-(2-(piperidin-1-yl)ethyl)hexanoic Acid and Congeners As Highly Potent Inhibitors of Human Arginases I and II for Treatment of Myocardial Reperfusion Injury.
J.Med.Chem., 56, 2013
4C4J
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Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1
分子名称: DUAL SPECIFICITY PROTEIN KINASE TTK, tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
著者Naud, S, Westwood, I.M, Faisal, A, Sheldrake, P, Bavetsias, V, Atrash, B, Liu, M, Hayes, A, Schmitt, J, Wood, A, Choi, V, Boxall, K, Mak, G, Gurden, M, Valenti, M, de Haven Brandon, A, Henley, A, Baker, R, McAndrew, C, Matijssen, B, Burke, R, Eccles, S.A, Raynaud, F.I, Linardopoulos, S, van Montfort, R, Blagg, J.
登録日2013-09-05
公開日2013-12-04
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
J.Med.Chem., 56, 2013

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