8GEL
 
 | | Cryo-EM structure of synthetic tetrameric building block sC4 | | Descriptor: | sC4 | | Authors: | Redler, R.L, Huddy, T.F, Hsia, Y, Baker, D, Ekiert, D, Bhabha, G. | | Deposit date: | 2023-03-07 | | Release date: | 2024-03-13 | | Last modified: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Blueprinting extendable nanomaterials with standardized protein blocks.
Nature, 627, 2024
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4RWA
 | | Synchrotron structure of the human delta opioid receptor in complex with a bifunctional peptide (PSI community target) | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Soluble cytochrome b562,Delta-type opioid receptor, bifunctional peptide | | Authors: | Fenalti, G, Zatsepin, N.A, Betti, C, Giguere, P, Han, G.W, Ishchenko, A, Liu, W, Guillemyn, K, Zhang, H, James, D, Wang, D, Weierstall, U, Spence, J.C.H, Boutet, S, Messerschmidt, M, Williams, G.J, Gati, C, Yefanov, O.M, White, T.A, Oberthuer, D, Metz, M, Yoon, C.H, Barty, A, Chapman, H.N, Basu, S, Coe, J, Conrad, C.E, Fromme, R, Fromme, P, Tourwe, D, Schiller, P.W, Roth, B.L, Ballet, S, Katritch, V, Stevens, R.C, Cherezov, V, GPCR Network (GPCR) | | Deposit date: | 2014-12-01 | | Release date: | 2015-01-14 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (3.28 Å) | | Cite: | Structural basis for bifunctional peptide recognition at human delta-opioid receptor.
Nat.Struct.Mol.Biol., 22, 2015
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7UR7
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7UR8
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7PH3
 | | AMP-PNP bound nanodisc reconstituted MsbA with nanobodies, spin-labeled at position A60C | | Descriptor: | (1~{R},4~{R},11~{S},14~{S},19~{Z})-19-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylimino]-7,8,17,18-tetraoxa-1,4,11,14-tetrazatricyclo[12.6.2.2^{4,11}]tetracosane-6,9,16-trione, 1,2-Distearoyl-sn-glycerophosphoethanolamine, ATP-dependent lipid A-core flippase, ... | | Authors: | Parey, K, Januliene, D, Galazzo, L, Meier, G, Vecchis, D, Striednig, B, Hilbi, H, Schaefer, L.V, Kuprov, I, Bordignon, E, Seeger, M.A, Moeller, A. | | Deposit date: | 2021-08-16 | | Release date: | 2022-08-24 | | Last modified: | 2022-10-26 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | The ABC transporter MsbA adopts the wide inward-open conformation in E. coli cells.
Sci Adv, 8, 2022
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4RWD
 | | XFEL structure of the human delta opioid receptor in complex with a bifunctional peptide | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, OLEIC ACID, SODIUM ION, ... | | Authors: | Fenalti, G, Zatsepin, N.A, Betti, C, Giguere, P, Han, G.W, Ishchenko, A, Liu, W, Guillemyn, K, Zhang, H, James, D, Wang, D, Weierstall, U, Spence, J.C.H, Boutet, S, Messerschmidt, M, Williams, G.J, Gati, C, Yefanov, O.M, White, T.A, Oberthuer, D, Metz, M, Yoon, C.H, Barty, A, Chapman, H.N, Basu, S, Coe, J, Conrad, C.E, Fromme, R, Fromme, P, Tourwe, D, Schiller, P.W, Roth, B.L, Ballet, S, Katritch, V, Stevens, R.C, Cherezov, V, GPCR Network (GPCR) | | Deposit date: | 2014-12-02 | | Release date: | 2015-01-14 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis for bifunctional peptide recognition at human delta-opioid receptor.
Nat.Struct.Mol.Biol., 22, 2015
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6HKN
 | | Crystal structure of Compound 35 with ERK5 | | Descriptor: | Mitogen-activated protein kinase 7, [2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone | | Authors: | Nguyen, D, Lemos, C, Wortmann, L, Eis, K, Holton, S.J, Boemer, U, Lechner, C, Prechtl, S, Suelze, D, Siegel, F, Prinz, F, Lesche, R, Nicke, B, Mumberg, D, Bauser, M, Haegebarth, A. | | Deposit date: | 2018-09-07 | | Release date: | 2019-02-27 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5.
J. Med. Chem., 62, 2019
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6M3C
 | | hAPC-h1573 Fab complex | | Descriptor: | Vitamin K-dependent protein C heavy chain, Vitamin K-dependent protein C light chain, h1573 Fab H chain, ... | | Authors: | Wang, X, Wang, D, Zhao, X, Egner, U. | | Deposit date: | 2020-03-03 | | Release date: | 2020-07-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Targeted inhibition of activated protein C by a non-active-site inhibitory antibody to treat hemophilia.
Nat Commun, 11, 2020
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5HLN
 | | X-RAY CRYSTAL STRUCTURE OF GSK3B IN COMPLEX WITH CHIR99021 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHIR99021, Glycogen synthase kinase-3 beta, ... | | Authors: | White, A, Lakshminarasimhan, D, Nadupalli, A, Suto, R.K. | | Deposit date: | 2016-01-15 | | Release date: | 2016-05-25 | | Last modified: | 2016-07-27 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Inhibitors of Glycogen Synthase Kinase 3 with Exquisite Kinome-Wide Selectivity and Their Functional Effects.
Acs Chem.Biol., 11, 2016
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4RVY
 | | Serial Time resolved crystallography of Photosystem II using a femtosecond X-ray laser. The S state after two flashes (S3) | | Descriptor: | 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, ... | | Authors: | Kupitz, C, Basu, S, Grotjohann, I, Fromme, R, Zatsepin, N, Rendek, K.N, Hunter, M, Shoeman, R.L, White, T.A, Wang, D, James, D, Yang, J.-H, Cobb, D.E, Reeder, B, Sierra, R.G, Liu, H, Barty, A, Aquila, A, Deponte, D, Kirian, R, Bari, S, Bergkamp, J.J, Beyerlein, K, Bogan, M.J, Caleman, C, Chao, T.-C, Conrad, C.E, Davis, K.M, Fleckenstein, H, Galli, L, Hau-Riege, S.P, Kassemeyer, S, Laksmono, H, Liang, M, Lomb, L, Marchesini, S, Martin, A.V, Messerschmidt, M, Milathianaki, D, Nass, K, Ros, A, Roy-Chowdhury, S, Schmidt, K, Seibert, M, Steinbrener, J, Stellato, F, Yan, L, Yoon, C, Moore, T.A, Moore, A.L, Pushkar, Y, Williams, G.J, Boutet, S, Doak, R.B, Weierstall, U, Frank, M, Chapman, H.N, Spence, J.C.H, Fromme, P. | | Deposit date: | 2014-11-29 | | Release date: | 2015-11-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (5.5 Å) | | Cite: | Serial time-resolved crystallography of photosystem II using a femtosecond X-ray laser.
Nature, 513, 2014
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6PUW
 | | Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and Bictegravir (BIC) | | Descriptor: | Bictegravir, Chimeric Sso7d and HIV-1 integrase, MAGNESIUM ION, ... | | Authors: | Lyumkis, D, Jozwik, I.K, Passos, D. | | Deposit date: | 2019-07-18 | | Release date: | 2020-02-12 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structural basis for strand-transfer inhibitor binding to HIV intasomes.
Science, 367, 2020
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6PUZ
 | | Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ446 (compound 4f) | | Descriptor: | 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-1,8-naphthyridine-3-carboxamide, Chimeric Sso7d and HIV-1 integrase, MAGNESIUM ION, ... | | Authors: | Lyumkis, D, Jozwik, I.K, Passos, D. | | Deposit date: | 2019-07-18 | | Release date: | 2020-02-12 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structural basis for strand-transfer inhibitor binding to HIV intasomes.
Science, 367, 2020
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6PUY
 | | Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ426 (compound 4d) | | Descriptor: | 4-amino-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-6-(6-hydroxyhexyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide, Chimeric Sso7d and HIV-1 integrase, MAGNESIUM ION, ... | | Authors: | Lyumkis, D, Jozwik, I.K, Passos, D. | | Deposit date: | 2019-07-18 | | Release date: | 2020-02-12 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structural basis for strand-transfer inhibitor binding to HIV intasomes.
Science, 367, 2020
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6HKM
 | | Crystal structure of Compound 1 with ERK5 | | Descriptor: | Mitogen-activated protein kinase 7, [4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone | | Authors: | Nguyen, D, Lemos, C, Wortmann, L, Eis, K, Holton, S.J, Boemer, U, Lechner, C, Prechtl, S, Suelze, D, Siegel, F, Prinz, F, Lesche, R, Nicke, B, Mumberg, D, Bauser, M, Haegebarth, A. | | Deposit date: | 2018-09-07 | | Release date: | 2019-02-27 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5.
J. Med. Chem., 62, 2019
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5HLP
 | | X-RAY CRYSTAL STRUCTURE OF GSK3B IN COMPLEX WITH BRD3937 | | Descriptor: | 4-(2-methoxyphenyl)-3,7,7-trimethyl-1,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta | | Authors: | White, A, Lakshminarasimhan, D, Nadupalli, A, Suto, R.K. | | Deposit date: | 2016-01-15 | | Release date: | 2016-05-25 | | Last modified: | 2016-07-27 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Inhibitors of Glycogen Synthase Kinase 3 with Exquisite Kinome-Wide Selectivity and Their Functional Effects.
Acs Chem.Biol., 11, 2016
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4U01
 | | HCV NS3/4A serine protease in complex with 6570 | | Descriptor: | (2S,3aS,10Z,11aS,12aR)-2-({8-fluoro-7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-N-[(1-methylcyclopropyl)sulfonyl]-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,13,14-tetradecahydro-12aH-cyclopropa[m]pyrrolo[1,2-c][1,3,6]triazacyclotetradecine-12a-carboxamide, CHLORIDE ION, NS4A protein, ... | | Authors: | Parsy, C.C, Alexandre, F.-R, Brandt, G, Caillet, C, Chaves, D, Derock, M, Gloux, D, Griffon, Y, Lallos, L.B, Leroy, F, Liuzzi, M, Loi, A.-G, Mayes, B, Moulat, L, Moussa, A, Chiara, M, Roques, V, Rosinovsky, E, Seifer, M, Stewart, A, Wang, J, Standring, D, Surleraux, D. | | Deposit date: | 2014-07-11 | | Release date: | 2015-07-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery and structural diversity of the hepatitis C virus NS3/4A serine protease inhibitor series leading to clinical candidate IDX320.
Bioorg.Med.Chem.Lett., 25, 2015
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1A3R
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4ZZX
 | | Structure of PARP2 catalytic domain bound to an isoindolinone inhibitor | | Descriptor: | 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, POLY [ADP-RIBOSE] POLYMERASE 2 | | Authors: | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | | Deposit date: | 2015-04-15 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015
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4ZWJ
 | | Crystal structure of rhodopsin bound to arrestin by femtosecond X-ray laser | | Descriptor: | Chimera protein of human Rhodopsin, mouse S-arrestin, and T4 Endolysin | | Authors: | Kang, Y, Zhou, X.E, Gao, X, He, Y, Liu, W, Ishchenko, A, Barty, A, White, T.A, Yefanov, O, Han, G.W, Xu, Q, de Waal, P.W, Ke, J, Tan, M.H.E, Zhang, C, Moeller, A, West, G.M, Pascal, B, Eps, N.V, Caro, L.N, Vishnivetskiy, S.A, Lee, R.J, Suino-Powell, K.M, Gu, X, Pal, K, Ma, J, Zhi, X, Boutet, S, Williams, G.J, Messerschmidt, M, Gati, C, Zatsepin, N.A, Wang, D, James, D, Basu, S, Roy-Chowdhury, S, Conrad, C, Coe, J, Liu, H, Lisova, S, Kupitz, C, Grotjohann, I, Fromme, R, Jiang, Y, Tan, M, Yang, H, Li, J, Wang, M, Zheng, Z, Li, D, Howe, N, Zhao, Y, Standfuss, J, Diederichs, K, Dong, Y, Potter, C.S, Carragher, B, Caffrey, M, Jiang, H, Chapman, H.N, Spence, J.C.H, Fromme, P, Weierstall, U, Ernst, O.P, Katritch, V, Gurevich, V.V, Griffin, P.R, Hubbell, W.L, Stevens, R.C, Cherezov, V, Melcher, K, Xu, H.E, GPCR Network (GPCR) | | Deposit date: | 2015-05-19 | | Release date: | 2015-07-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.302 Å) | | Cite: | Crystal structure of rhodopsin bound to arrestin by femtosecond X-ray laser.
Nature, 523, 2015
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5A8Y
 | | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, MALONATE ION, ... | | Authors: | vonNussbaum, F, Li, V.M, Meibom, D, Anlauf, S, Bechem, M, Delbeck, M, Gerisch, M, Harrenga, A, Karthaus, D, Lang, D, Lustig, K, Mittendorf, J, Schaefer, M, Schaefer, S, Schamberger, J. | | Deposit date: | 2015-07-17 | | Release date: | 2016-08-03 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Potent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: In Vivo Efficacy of the Polar Pyrimidopyridazine Bay-8040 in a Pulmonary Arterial Hypertension Rat Model.
Chemmedchem, 11, 2016
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5A8X
 | | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Neutrophil elastase, alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | vonNussbaum, F, Li, V.M, Meibom, D, Anlauf, S, Bechem, M, Delbeck, M, Gerisch, M, Harrenga, A, Karthaus, D, Lang, D, Lustig, K, Mittendorf, J, Schaefer, M, Schaefer, S, Schamberger, J. | | Deposit date: | 2015-07-17 | | Release date: | 2016-08-03 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Potent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: in vivo Efficacy of the Polar Pyrimidopyridazine BAY-8040 in a Pulmonary Arterial Hypertension Rat Model.
ChemMedChem, 11, 2016
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5A0A
 | | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-[(6R)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile, ... | | Authors: | vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A. | | Deposit date: | 2015-04-17 | | Release date: | 2015-08-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
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5A0C
 | | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | | Descriptor: | (6S)-6-(4-cyano-2-methylsulfonyl-phenyl)-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A. | | Deposit date: | 2015-04-17 | | Release date: | 2015-08-19 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
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5A09
 | | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | | Descriptor: | 2-[(4R)-4-(4-cyanophenyl)-5-ethanoyl-6-methyl-2-oxidanylidene-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]ethanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, NEUTROPHIL ELASTASE, ... | | Authors: | vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A. | | Deposit date: | 2015-04-17 | | Release date: | 2015-08-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
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5WP3
 | | Crystal Structure of EED in complex with EB22 | | Descriptor: | EB22, Polycomb protein EED, UNKNOWN ATOM OR ION | | Authors: | Dong, C, Tempel, W, Zhu, L, Moody, J.D, Baker, D, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-08-03 | | Release date: | 2017-09-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | First critical repressive H3K27me3 marks in embryonic stem cells identified using designed protein inhibitor.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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