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2XC5
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BU of 2xc5 by Molmil
Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
Descriptor: (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-3-FLUORO-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, Anselm, L, Haap, W.
Deposit date:2010-04-16
Release date:2010-08-04
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.7 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
5SJQ
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BU of 5sjq by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 6-chloro-2,3-dimethylquinoxaline
Descriptor: 6-chloro-2,3-dimethylquinoxaline, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Benz, J, Flohr, A, Kumagai, Y, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.12 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
5SG3
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BU of 5sg3 by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with N-[(E)-(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-morpholin-4-ylphenyl)acetamide
Descriptor: (2S)-N'-[(4-bromo-3,5-dimethoxyphenyl)methyl]-2-ethoxy-2-[4-(morpholin-4-yl)phenyl]acetohydrazide, 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 (1.98 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
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
5SGS
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BU of 5sgs by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-3-[2-(1-pyridin-2-ylpyrrolidin-3-yl)ethyl]quinoxaline
Descriptor: 2-methyl-3-{2-[(3S)-1-(pyridin-2-yl)pyrrolidin-3-yl]ethyl}quinoxaline, 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 (2.03 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SH5
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BU of 5sh5 by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 2-amino-4-cyclohexyloxyquinoline-3-carbonitrile
Descriptor: 2-amino-4-{[(1S)-cyclohex-2-en-1-yl]oxy}quinoline-3-carbonitrile, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Benz, J, Flohr, A, Riemer, C, 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
5SHJ
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BU of 5shj by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-[3-(phenylcarbamoyl)phenyl]pyrazole-3-carboxamide
Descriptor: 4-(azetidine-1-carbonyl)-1-methyl-N-[3-(phenylcarbamoyl)phenyl]-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 (2.3 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SI2
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BU of 5si2 by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
Descriptor: 6-cyclopropyl-N-[(3R)-1-(pyridin-2-yl)pyrrolidin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, 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 (2.4 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SIM
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BU of 5sim by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-4-(2-methylpyrrolidine-1-carbonyl)-N-(2-phenylimidazo[1,2-a]pyridin-7-yl)pyrazole-3-carboxamide
Descriptor: 1-methyl-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-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 (1.75 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SIW
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BU of 5siw by Molmil
5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
Descriptor: (4S)-5-methyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-8-(trifluoromethyl)[1,2,4]triazolo[1,5-c]pyrimidine, 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 (2.13 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
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
5SJD
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BU of 5sjd by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(2-phenylpyrazol-3-yl)urea
Descriptor: MAGNESIUM ION, N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-(1-phenyl-1H-pyrazol-5-yl)urea, 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 (2.16 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SGT
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BU of 5sgt by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
Descriptor: 2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-1H-isoindole-1,3(2H)-dione, 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 (2.26 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SJT
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BU of 5sjt by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 4-N,4-N,2-trimethyl-3-N-(2-phenylimidazo[1,2-a]pyridin-7-yl)pyrazole-3,4-dicarboxamide
Descriptor: CHLORIDE ION, 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 (2.1 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published

221716

數據於2024-06-26公開中

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