5L21
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5JMC
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![BU of 5jmc by Molmil](/molmil-images/mine/5jmc) | Receptor binding domain of Botulinum neurotoxin A in complex with rat SV2C | Descriptor: | Botulinum neurotoxin type A, Synaptic vesicle glycoprotein 2C | Authors: | Yao, G, Zhang, S, Mahrhold, S, Lam, K, Stern, D, Bagramyan, K, Perry, K, Kalkum, M, Rummel, A, Dong, M, Jin, R. | Deposit date: | 2016-04-28 | Release date: | 2016-06-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | N-linked glycosylation of SV2 is required for binding and uptake of botulinum neurotoxin A. Nat.Struct.Mol.Biol., 23, 2016
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5JLV
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![BU of 5jlv by Molmil](/molmil-images/mine/5jlv) | Receptor binding domain of Botulinum neurotoxin A in complex with human glycosylated SV2C | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | Authors: | Yao, G, Zhang, S, Mahrhold, S, Lam, K, Stern, D, Bagramyan, K, Perry, K, Kalkum, M, Rummel, A, Dong, M, Jin, R. | Deposit date: | 2016-04-27 | Release date: | 2016-06-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | N-linked glycosylation of SV2 is required for binding and uptake of botulinum neurotoxin A. Nat.Struct.Mol.Biol., 23, 2016
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5V38
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3SAJ
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![BU of 3saj by Molmil](/molmil-images/mine/3saj) | Crystal Structure of glutamate receptor GluA1 Amino Terminal Domain | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glutamate receptor 1, ... | Authors: | Jin, R, Zong, Y, Yao, G, Gu, S. | Deposit date: | 2011-06-02 | Release date: | 2011-06-22 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of the glutamate receptor GluA1 N-terminal domain. Biochem.J., 438, 2011
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4LO2
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![BU of 4lo2 by Molmil](/molmil-images/mine/4lo2) | HA17-HA33-Lac | Descriptor: | HA-17, HA-33, beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | Authors: | Lee, K, Gu, S, Jin, L, Le, T.T, Cheng, L.W, Strotmeier, J, Kruel, A.M, Yao, G, Perry, K, Rummel, A, Jin, R. | Deposit date: | 2013-07-12 | Release date: | 2013-10-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.254 Å) | Cite: | Structure of a Bimodular Botulinum Neurotoxin Complex Provides Insights into Its Oral Toxicity. Plos Pathog., 9, 2013
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4LO4
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![BU of 4lo4 by Molmil](/molmil-images/mine/4lo4) | Apo HA-70 | Descriptor: | CHLORIDE ION, HA-70 | Authors: | Lee, K, Gu, S, Jin, L, Le, T.T, Cheng, L.W, Strotmeier, J, Kruel, A.M, Yao, G, Perry, K, Rummel, A, Jin, R. | Deposit date: | 2013-07-12 | Release date: | 2013-10-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.871 Å) | Cite: | Structure of a Bimodular Botulinum Neurotoxin Complex Provides Insights into Its Oral Toxicity. Plos Pathog., 9, 2013
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4LO1
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![BU of 4lo1 by Molmil](/molmil-images/mine/4lo1) | HA17-HA33-Gal | Descriptor: | HA-17, HA-33, beta-D-galactopyranose | Authors: | Lee, K, Gu, S, Jin, L, Le, T.T, Cheng, L.W, Strotmeier, J, Kruel, A.M, Yao, G, Perry, K, Rummel, A, Jin, R. | Deposit date: | 2013-07-12 | Release date: | 2013-10-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.254 Å) | Cite: | Structure of a Bimodular Botulinum Neurotoxin Complex Provides Insights into Its Oral Toxicity. Plos Pathog., 9, 2013
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4LO0
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![BU of 4lo0 by Molmil](/molmil-images/mine/4lo0) | Apo HA17-HA33 | Descriptor: | HA-17, HA-33 | Authors: | Lee, K, Gu, S, Jin, L, Le, T.T, Cheng, L.W, Strotmeier, J, Kruel, A.M, Yao, G, Perry, K, Rummel, A, Jin, R. | Deposit date: | 2013-07-12 | Release date: | 2013-10-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.055 Å) | Cite: | Structure of a Bimodular Botulinum Neurotoxin Complex Provides Insights into Its Oral Toxicity. Plos Pathog., 9, 2013
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4LO3
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![BU of 4lo3 by Molmil](/molmil-images/mine/4lo3) | HA17-HA33-LacNac | Descriptor: | HA-17, HA-33, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose | Authors: | Lee, K, Gu, S, Jin, L, Le, T.T, Cheng, L.W, Strotmeier, J, Kruel, A.M, Yao, G, Perry, K, Rummel, A, Jin, R. | Deposit date: | 2013-07-12 | Release date: | 2013-10-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.249 Å) | Cite: | Structure of a Bimodular Botulinum Neurotoxin Complex Provides Insights into Its Oral Toxicity. Plos Pathog., 9, 2013
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4LO5
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![BU of 4lo5 by Molmil](/molmil-images/mine/4lo5) | HA70-alpha2,3-SiaLC | Descriptor: | CHLORIDE ION, HA-70, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Lee, K, Gu, S, Jin, L, Le, T.T, Cheng, L.W, Strotmeier, J, Kruel, A.M, Yao, G, Perry, K, Rummel, A, Jin, R. | Deposit date: | 2013-07-12 | Release date: | 2013-10-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure of a Bimodular Botulinum Neurotoxin Complex Provides Insights into Its Oral Toxicity. Plos Pathog., 9, 2013
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4LO8
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![BU of 4lo8 by Molmil](/molmil-images/mine/4lo8) | HA70(D3)-HA17 | Descriptor: | HA-17, HA-70 | Authors: | Lee, K, Gu, S, Jin, L, Le, T.T, Cheng, L.W, Strotmeier, J, Kruel, A.M, Yao, G, Perry, K, Rummel, A, Jin, R. | Deposit date: | 2013-07-12 | Release date: | 2013-10-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure of a Bimodular Botulinum Neurotoxin Complex Provides Insights into Its Oral Toxicity. Plos Pathog., 9, 2013
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4LO6
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![BU of 4lo6 by Molmil](/molmil-images/mine/4lo6) | HA70-alpha2,6-SiaLC | Descriptor: | CHLORIDE ION, HA-70, N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose | Authors: | Lee, K, Gu, S, Jin, L, Le, T.T, Cheng, L.W, Strotmeier, J, Kruel, A.M, Yao, G, Perry, K, Rummel, A, Jin, R. | Deposit date: | 2013-07-12 | Release date: | 2013-10-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of a Bimodular Botulinum Neurotoxin Complex Provides Insights into Its Oral Toxicity. Plos Pathog., 9, 2013
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4LO7
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![BU of 4lo7 by Molmil](/molmil-images/mine/4lo7) | HA70(D3)-HA17-HA33 | Descriptor: | HA-17, HA-33, HA-70 | Authors: | Lee, K, Gu, S, Jin, L, Le, T.T, Cheng, L.W, Strotmeier, J, Kruel, A.M, Yao, G, Perry, K, Rummel, A, Jin, R. | Deposit date: | 2013-07-12 | Release date: | 2013-10-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.73 Å) | Cite: | Structure of a Bimodular Botulinum Neurotoxin Complex Provides Insights into Its Oral Toxicity. Plos Pathog., 9, 2013
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5VMR
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![BU of 5vmr by Molmil](/molmil-images/mine/5vmr) | |
5VID
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4AFJ
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![BU of 4afj by Molmil](/molmil-images/mine/4afj) | 5-aryl-4-carboxamide-1,3-oxazoles: potent and selective GSK-3 inhibitors | Descriptor: | 5-(4-METHOXYPHENYL)-N-(PYRIDIN-4-YLMETHYL)-1,3-OXAZOLE-4-CARBOXAMIDE, GLYCEROL, GLYCOGEN SYNTHASE KINASE-3 BETA, ... | Authors: | Gentile, G, Merlo, G, Pozzan, A, Bernasconi, G, Bax, B, Bamborough, P, Bridges, A, Carter, P, Neu, M, Yao, G, Brough, C, Cutler, G, Coffin, A, Belyanskaya, S. | Deposit date: | 2012-01-19 | Release date: | 2012-02-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | 5-Aryl-4-Carboxamide-1,3-Oxazoles: Potent and Selective Gsk-3 Inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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3V64
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![BU of 3v64 by Molmil](/molmil-images/mine/3v64) | Crystal Structure of agrin and LRP4 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Low-density lipoprotein receptor-related protein 4, ... | Authors: | Zong, Y, Zhang, B, Gu, S, Lee, K, Zhou, J, Yao, G, Figueiedo, D, Perry, K, Mei, L, Jin, R. | Deposit date: | 2011-12-18 | Release date: | 2012-04-25 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Structural basis of agrin-LRP4-MuSK signaling. Genes Dev., 26, 2012
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3L9M
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![BU of 3l9m by Molmil](/molmil-images/mine/3l9m) | Crystal structure of PKAB3 (pka triple mutant V123A, L173M, Q181K) with compound 18 | Descriptor: | (2S)-N~1~-[5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Huang, X. | Deposit date: | 2010-01-05 | Release date: | 2011-01-19 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Azole-based inhibitors of AKT/PKB for the treatment of cancer. Bioorg.Med.Chem.Lett., 20, 2010
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4X8G
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![BU of 4x8g by Molmil](/molmil-images/mine/4x8g) | Crystal structure of human peptidylarginine deiminase type4 (PAD4) in complex with GSK199 | Descriptor: | CALCIUM ION, Protein-arginine deiminase type-4, [(3R)-3-aminopiperidin-1-yl][2-(1-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methyl-1H-benzimidazol-5-yl]methanone | Authors: | Lewis, H.D, Bax, B.D, Chung, C.-W, Polyakova, O, Thorpe, J. | Deposit date: | 2014-12-10 | Release date: | 2015-01-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.29 Å) | Cite: | Inhibition of PAD4 activity is sufficient to disrupt mouse and human NET formation. Nat.Chem.Biol., 11, 2015
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4X8C
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![BU of 4x8c by Molmil](/molmil-images/mine/4x8c) | Crystal structure of human peptidylarginine deiminase type4 (PAD4) in complex with GSK147 | Descriptor: | CALCIUM ION, Protein-arginine deiminase type-4, [(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]{2-[1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methyl-1H-benzimidazol-5-yl}methanone | Authors: | Lewis, H.D, Bax, B.D, Chung, C.-W, Polyakova, O, Thorpe, J. | Deposit date: | 2014-12-10 | Release date: | 2015-01-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Inhibition of PAD4 activity is sufficient to disrupt mouse and human NET formation. Nat.Chem.Biol., 11, 2015
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7OET
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![BU of 7oet by Molmil](/molmil-images/mine/7oet) | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1,5-dimethyl-N-(2-(methylamino)-2-oxo-1-(tetrahydro-2H-pyran-4-yl)ethyl)-6-oxo-N-(2-phenyl-2-(pyridin-2-yl)ethyl)-1,6-dihydropyridine-3-carboxamide | Descriptor: | 1,2-ETHANEDIOL, 1,5-dimethyl-~{N}-[(1~{R})-2-(methylamino)-1-(oxan-4-yl)-2-oxidanylidene-ethyl]-6-oxidanylidene-~{N}-[(2~{S})-2-phenyl-2-pyridin-2-yl-ethyl]pyridine-3-carboxamide, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | Authors: | Chung, C. | Deposit date: | 2021-09-21 | Release date: | 2021-10-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit. J.Med.Chem., 64, 2021
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6TPY
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7OEO
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7OEP
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![BU of 7oep by Molmil](/molmil-images/mine/7oep) | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one | Descriptor: | 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 5-[1-(1,3-dimethoxypropan-2-yl)-5-morpholin-4-yl-benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one, ... | Authors: | Chung, C. | Deposit date: | 2021-05-03 | Release date: | 2021-07-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit. J.Med.Chem., 64, 2021
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