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5L21
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BU of 5l21 by Molmil
Crystal structure of BoNT/A receptor binding domain in complex with VHH C2
Descriptor: Botulinum neurotoxin type A, VHH-C2
Authors:Yao, G, Jin, R.
Deposit date:2016-07-29
Release date:2017-08-09
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:A camelid single-domain antibody neutralizes botulinum neurotoxin A by blocking host receptor binding.
Sci Rep, 7, 2017
5JMC
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BU of 5jmc by Molmil
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
5JLV
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BU of 5jlv by Molmil
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
5V38
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BU of 5v38 by Molmil
Crystal Structure of The Receptor-binding Domain of Botulinum Neurotoxin Type HA
Descriptor: ACETIC ACID, HcHA
Authors:Yao, G, Lam, K.-H, Jin, R.
Deposit date:2017-03-06
Release date:2017-03-22
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structure of the Receptor-Binding Domain of Botulinum Neurotoxin Type HA, Also Known as Type FA or H.
Toxins (Basel), 9, 2017
3SAJ
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BU of 3saj by Molmil
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
4AFJ
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BU of 4afj by Molmil
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
4LO3
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BU of 4lo3 by Molmil
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
4LO0
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BU of 4lo0 by Molmil
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
4LO2
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BU of 4lo2 by Molmil
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
4LO4
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BU of 4lo4 by Molmil
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
4LO1
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BU of 4lo1 by Molmil
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
4LO5
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BU of 4lo5 by Molmil
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
4LO7
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BU of 4lo7 by Molmil
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
4LO6
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BU of 4lo6 by Molmil
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
4LO8
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BU of 4lo8 by Molmil
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
5VMR
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BU of 5vmr by Molmil
Receptor binding domain of BoNT/B in complex with mini-protein binder Bot.2110.4
Descriptor: Bot.2110.4, Botulinum neurotoxin type B
Authors:Jin, R, Lam, K, Yao, G.
Deposit date:2017-04-28
Release date:2017-09-20
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Massively parallel de novo protein design for targeted therapeutics.
Nature, 550, 2017
5VID
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BU of 5vid by Molmil
Receptor binding domain of BoNT/B in complex with mini-protein binder Bot.0671.2
Descriptor: Bot.0671.2, Botulinum neurotoxin type B
Authors:Jin, R, Lam, K, Yao, G.
Deposit date:2017-04-15
Release date:2017-09-20
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Massively parallel de novo protein design for targeted therapeutics.
Nature, 550, 2017
3V64
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BU of 3v64 by Molmil
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
4X8C
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BU of 4x8c by Molmil
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
4X8G
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BU of 4x8g by Molmil
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
7OEO
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BU of 7oeo by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD4 N-(2,2-diphenylethyl)-4-methoxy-3,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)benzamide
Descriptor: Bromodomain-containing protein 4, N-(2,2-diphenylethyl)-4-methoxy-3,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]benzamide
Authors:Chung, C.
Deposit date:2021-05-03
Release date:2021-07-21
Last modified:2021-08-25
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.
J.Med.Chem., 64, 2021
7OEP
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BU of 7oep by Molmil
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:2021-08-25
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
7OES
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BU of 7oes by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-N-(2-phenylpropyl)-1,6-dihydropyridine-3-carboxamide
Descriptor: 1,2-ETHANEDIOL, 1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-N-[(2S)-2-phenylpropyl]pyridine-3-carboxamide, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ...
Authors:Chung, C.
Deposit date:2021-05-03
Release date:2021-07-21
Last modified:2021-08-25
Method:X-RAY DIFFRACTION (1.602 Å)
Cite:Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.
J.Med.Chem., 64, 2021
7OER
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BU of 7oer by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-(2,2-diphenylethyl)-1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 2, N-(2,2-diphenylethyl)-1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-pyridine-3-carboxamide
Authors:Chung, C.
Deposit date:2021-05-03
Release date:2021-07-21
Last modified:2021-08-25
Method:X-RAY DIFFRACTION (1.602 Å)
Cite:Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.
J.Med.Chem., 64, 2021
7OET
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BU of 7oet by Molmil
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
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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