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2XBY
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BU of 2xby by Molmil
Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
Descriptor: (3R,4R)-1-METHYLCARBAMOYLMETHYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
Authors:Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W.
Deposit date:2010-04-15
Release date:2010-08-04
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
5QU6
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BU of 5qu6 by Molmil
Crystal Structure of swapped human Nck SH3.1 domain, 1.8A, triclinic
Descriptor: Cytoplasmic protein NCK1
Authors:Rudolph, M.G.
Deposit date:2019-12-13
Release date:2020-02-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.816 Å)
Cite:Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain.
J.Biol.Chem., 295, 2020
5QU8
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BU of 5qu8 by Molmil
Crystal Structure of symmetric swapped human Nck SH3.1 domain, 0.93A, orthorhombic form IV
Descriptor: Cytoplasmic protein NCK1, SODIUM ION
Authors:Rudolph, M.G.
Deposit date:2019-12-13
Release date:2020-02-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (0.93 Å)
Cite:Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain.
J.Biol.Chem., 295, 2020
5QU3
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BU of 5qu3 by Molmil
Crystal Structure of domain swapped human Nck SH3.1, 1.01A, monoclinic
Descriptor: Cytoplasmic protein NCK1
Authors:Rudolph, M.G.
Deposit date:2019-12-13
Release date:2020-02-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain.
J.Biol.Chem., 295, 2020
5QUA
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BU of 5qua by Molmil
Crystal Structure of swapped human Nck SH3.1 domain, 1.5A, C2221
Descriptor: Cytoplasmic protein NCK1
Authors:Rudolph, M.G.
Deposit date:2019-12-13
Release date:2020-02-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain.
J.Biol.Chem., 295, 2020
5QU2
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BU of 5qu2 by Molmil
Crystal Structure of human Nck SH3.1 in complex with peptide PPPVPNPDY
Descriptor: ACE-PRO-PRO-PRO-VAL-PRO-ASN-PRO-ASP-TYR-NH2, Cytoplasmic protein NCK1, SULFATE ION
Authors:Rudolph, M.G.
Deposit date:2019-12-13
Release date:2020-02-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.04 Å)
Cite:Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain.
J.Biol.Chem., 295, 2020
5QU7
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BU of 5qu7 by Molmil
Crystal Structure of swapped human Nck SH3.1 domain, 1.3A, orthorhombic form III
Descriptor: Cytoplasmic protein NCK1
Authors:Rudolph, M.G.
Deposit date:2019-12-13
Release date:2020-02-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain.
J.Biol.Chem., 295, 2020
5QU4
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BU of 5qu4 by Molmil
Crystal Structure of swapped human Nck SH3.1 domain, 1.05A, orthorhombic form I
Descriptor: Cytoplasmic protein NCK1
Authors:Rudolph, M.G.
Deposit date:2019-12-13
Release date:2020-02-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain.
J.Biol.Chem., 295, 2020
5SH7
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BU of 5sh7 by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 6-[(5-cyclopropyl-2-oxo-1H-pyridine-3-carbonyl)amino]-N-(oxetan-3-yl)-2-phenyl-3H-benzimidazole-5-carboxamide
Descriptor: 5-[(5-cyclopropyl-2-oxo-1,2-dihydropyridine-3-carbonyl)amino]-N-(oxetan-3-yl)-2-phenyl-1H-benzimidazole-6-carboxamide, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Benz, J, Flohr, A, Bleicher, K, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SIB
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BU of 5sib by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
Descriptor: (4R)-3-methyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-(trifluoromethyl)imidazo[1,2-b]pyridazine, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Benz, J, Flohr, A, Groebke-Zbinden, K, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.54 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SGP
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BU of 5sgp by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 4-N-(2-methoxyethyl)-4-N,2-dimethyl-3-N-(2-phenylimidazo[1,2-a]pyridin-7-yl)pyrazole-3,4-dicarboxamide
Descriptor: GLYCEROL, MAGNESIUM ION, N~4~-(2-methoxyethyl)-N~4~,1-dimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide, ...
Authors:Joseph, C, Benz, J, Flohr, A, Peters, J, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SH4
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BU of 5sh4 by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 6-[(5-methoxy-3,4,6-trimethylpyridin-2-yl)methylsulfanyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole
Descriptor: 6-{[(5-methoxy-3,4,6-trimethylpyridin-2-yl)methyl]sulfanyl}-2H,5H-[1,3]dioxolo[4,5-f]benzimidazole, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Benz, J, Flohr, A, Krasso, A, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SKC
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BU of 5skc by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 6-methyl-N-(1-propan-2-ylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
Descriptor: 6-methyl-N-[1-(propan-2-yl)-1H-pyrazol-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Benz, J, Flohr, A, Vieira, E, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SIL
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BU of 5sil by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 4-chloro-N-[2-(3,5-dimethylphenyl)-1H-benzimidazol-5-yl]-2-methylpyrazole-3-carboxamide
Descriptor: 4-chloro-N-[2-(3,5-dimethylphenyl)-1H-benzimidazol-5-yl]-1-methyl-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Benz, J, Flohr, A, Peters, J, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SIR
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BU of 5sir by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 3,6-dimethyl-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyridine-2-carboxamide
Descriptor: 3,6-dimethyl-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Benz, J, Flohr, A, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SHY
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BU of 5shy by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with [8-[(2-methyl-1,3-thiazol-4-yl)amino]-5-pyridin-3-yl-1,7-naphthyridin-2-yl]methanol
Descriptor: CHLORIDE ION, MAGNESIUM ION, POTASSIUM ION, ...
Authors:Joseph, C, Benz, J, Flohr, A, Schnider, P, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SK5
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BU of 5sk5 by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-4-(morpholine-4-carbonyl)-N-(2-phenylimidazo[1,2-a]pyridin-7-yl)pyrazole-3-carboxamide, space group H3
Descriptor: 1-methyl-4-(morpholine-4-carbonyl)-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide, GLYCEROL, MAGNESIUM ION, ...
Authors:Joseph, C, Benz, J, Flohr, A, Peters, J, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SG0
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BU of 5sg0 by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-3-(2-phenylpyrazol-3-yl)imidazolidin-2-one
Descriptor: 1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-3-(1-phenyl-1H-pyrazol-5-yl)-1,3-dihydro-2H-imidazol-2-one, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SGB
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BU of 5sgb by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 5-(4-chloronaphthalen-1-yl)oxythiadiazole
Descriptor: 5-[(4-chloronaphthalen-1-yl)oxy]-1,2,3-thiadiazole, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Benz, J, Flohr, A, Brunner, M, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SG4
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BU of 5sg4 by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 3-N-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]-2-methylpyrazole-3,4-dicarboxamide
Descriptor: MAGNESIUM ION, N~5~-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]-1-methyl-1H-pyrazole-4,5-dicarboxamide, ZINC ION, ...
Authors:Joseph, C, Benz, J, Flohr, A, Peters, J, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SG6
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BU of 5sg6 by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
Descriptor: (4S)-5,8-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Benz, J, Flohr, A, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SGH
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BU of 5sgh by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 4-[1-methyl-6-[(1-methyl-4-phenylimidazol-2-yl)methoxy]pyrazolo[3,4-d]pyrimidin-4-yl]morpholine
Descriptor: 1-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-4-(morpholin-4-yl)-1H-pyrazolo[3,4-d]pyrimidine, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Benz, J, Flohr, A, Groebke-Zbinden, K, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SGM
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BU of 5sgm by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 3-N-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]-4-N,4-N,2-trimethylpyrazole-3,4-dicarboxamide
Descriptor: MAGNESIUM ION, N~5~-[(4R)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]-N~4~,N~4~,1-trimethyl-1H-pyrazole-4,5-dicarboxamide, ZINC ION, ...
Authors:Joseph, C, Benz, J, Flohr, A, Peters, J, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SID
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BU of 5sid by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 5-chloro-2-[2-(6,8-dichloro-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-1,3-benzothiazole
Descriptor: (4S)-6,8-dichloro-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-5-methyl[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Benz, J, Flohr, A, Lerner, C, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SKN
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BU of 5skn by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with N-[3-[3-[2-(2-fluorophenyl)pyrazol-3-yl]-4-oxopyridazin-1-yl]phenyl]acetamide
Descriptor: CHLORIDE ION, MAGNESIUM ION, N-(3-{3-[1-(2-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopyridazin-1(4H)-yl}phenyl)acetamide, ...
Authors:Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published

221051

數據於2024-06-12公開中

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