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5SHH
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BU of 5shh by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12c4c(ccc1[nH]c(n2)SCc3ncc(c(c3C)OC)C)ncs4, micromolar IC50=0.062527
Descriptor: 7-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-8H-imidazo[4,5-g][1,3]benzothiazole, 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:2024-10-16
Method:X-RAY DIFFRACTION (2.15 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 n1c(scc1Nc2ncc(c3ccc(nc23)CO)c4cccnc4)C, micromolar IC50=0.297
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:2024-10-16
Method:X-RAY DIFFRACTION (2.3 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 c1c(C)nc(c(c1)C)C(=O)Nc3nc2nc(cn2cc3)c4ccccc4, micromolar IC50=0.028279
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:2024-10-16
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SJ8
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BU of 5sj8 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1c(OC)nc2c(c1)nc(c3c(nc(n23)CCC)C)C#N, micromolar IC50=0.013985
Descriptor: (10S)-2-methoxy-7-methyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazine-6-carbonitrile, 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:2024-10-16
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SJO
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BU of 5sjo by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C1=CN(N=C(C1=O)c2ccnn2c3ccc(cc3F)F)c4cc(ccc4)OC(F)(F)F, micromolar IC50=0.041355
Descriptor: 3-[1-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one, CHLORIDE ION, GLYCEROL, ...
Authors:Joseph, C, Benz, J, Flohr, A, Rogers-Evans, M, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-12
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SK4
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BU of 5sk4 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1ccc(cc1N4N=C(c2ccnn2c3ccccc3)C(=O)C=C4C)OC(F)(F)F, micromolar IC50=0.181240
Descriptor: 6-methyl-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Benz, J, Flohr, A, Rogers-Evans, M, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-12
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SI7
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BU of 5si7 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12c3c(ccc1C(C)(C)C(NC2=O)=O)nc([nH]3)Cc4ccccc4, micromolar IC50=0.22164
Descriptor: 2-benzyl-6,6-dimethyl-1H-imidazo[4,5-h]isoquinoline-7,9(6H,8H)-dione, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Benz, J, Flohr, A, Boehringer, M, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-12
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SJ4
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BU of 5sj4 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(ccccc1)c2cn(C)c(n2)CCC3=Nc4c(C(N3)=O)cnn4C, micromolar IC50=0.04979
Descriptor: 1-methyl-6-{2-[(4R)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}-1,2,3,5-tetrahydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, 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:2024-10-16
Method:X-RAY DIFFRACTION (2.77 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SHG
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BU of 5shg by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nc2c(cc1)nc(c3c(nc(n23)c4ccccc4Cl)C)N)OC, micromolar IC50=0.001022
Descriptor: (10R)-9-(2-chlorophenyl)-2-methoxy-7-methylimidazo[1,5-a]pyrido[3,2-e]pyrazin-6-amine, 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:2024-10-16
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SHX
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BU of 5shx by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nc2c(nc1C)cccc2)N3CCCC3, micromolar IC50=9.069546
Descriptor: 2-methyl-3-(pyrrolidin-1-yl)quinoxaline, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Benz, J, Flohr, A, Canesso, R, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-12
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SJL
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BU of 5sjl by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N(C(c1c(cncc1)NC(c2c(ccc(n2)C3CC3)Nc4cncnc4)=O)=O)CC(C)(O)C, micromolar IC50=0.002076
Descriptor: 6-cyclopropyl-N-{4-[(2-hydroxy-2-methylpropyl)carbamoyl]pyridin-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:2024-10-16
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SK2
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BU of 5sk2 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1c(ccc(c1)c2nc(c(C)o2)CCOc4ncc3ccccc3c4)F, micromolar IC50=0.224356
Descriptor: 3-{2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}isoquinoline, 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:2024-10-16
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SKJ
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BU of 5skj by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nc(ccc1Nc2cncnc2)C3CC3)C(=O)Nc4ccccc4CC(=O)NC, micromolar IC50=0.053384
Descriptor: 6-cyclopropyl-N-{2-[2-(methylamino)-2-oxoethyl]phenyl}-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:2024-10-16
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SIF
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BU of 5sif by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C1=CN(N=C(C1=O)c2ccnn2c3cc(ccc3F)F)c4cc(ccc4)[S](=O)(=O)C, micromolar IC50=0.049318
Descriptor: 3-[1-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(methanesulfonyl)phenyl]pyridazin-4(1H)-one, CHLORIDE ION, GLYCEROL, ...
Authors:Joseph, C, Benz, J, Flohr, A, Rogers-Evans, M, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-12
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SIX
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BU of 5six by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cc(nc2cc(nn12)c3c(nc4c(n3)cccc4)C)N5CC[C@H](C5)F)NC6CCOCC6, micromolar IC50=0.007291
Descriptor: (8S)-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Benz, J, Flohr, A, Gobbi, L, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-12
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SJ2
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BU of 5sj2 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(Cl)c(ncc1)Cl)C(Nc3cc2nc(nn2cc3)c4ccccc4)=O, micromolar IC50=0.02036
Descriptor: 2,3-dichloro-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-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:2024-10-16
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SJZ
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BU of 5sjz by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N1(CCOCC1)C(c2c(n(nc2)C)C(Nc4cc3nc(nn3cc4)N5CCCC5)=O)=O, micromolar IC50=0.0008908
Descriptor: 1-methyl-4-(morpholine-4-carbonyl)-N-[(4S)-2-(pyrrolidin-1-yl)[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-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:2024-10-16
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SKF
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BU of 5skf by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C1(=NN(C=CC1=O)c2cccc3c2OC(O3)(F)F)c4ccnn4c5cccc(c5)C#N, micromolar IC50=0.080428
Descriptor: 3-{5-[1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-4-oxo-1,4-dihydropyridazin-3-yl]-1H-pyrazol-1-yl}benzonitrile, CHLORIDE ION, GLYCEROL, ...
Authors:Joseph, C, Benz, J, Flohr, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-12
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5QU1
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BU of 5qu1 by Molmil
Crystal Structure of the monomeric human Nck SH3.1 domain, triclinic, 1.08A
Descriptor: Cytoplasmic protein NCK1, SULFATE ION
Authors:Burger, D, Ruf, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2019-12-13
Release date:2020-02-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.08 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
5QU5
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BU of 5qu5 by Molmil
Domain Swap in the first SH3 domain of human Nck1
Descriptor: Cytoplasmic protein NCK1
Authors:Burger, D, Ruf, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2019-12-13
Release date:2020-02-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.11 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
7FTP
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BU of 7ftp by Molmil
Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(4-chlorophenyl)-10,11-dimethoxy-7-methyl-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,7,9(13),10-hexaene
Descriptor: 4-(4-chlorophenyl)-7,8-dimethoxy-5-methyl-4H-pyrido[2,3,4-de]quinazoline, Cyclic GMP-AMP synthase, ZINC ION
Authors:Leibrock, L, Benz, J, Groebke-Zbinden, K, Zhang, Z, Rudolph, M.G.
Deposit date:2023-02-08
Release date:2024-02-21
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published
7FTQ
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BU of 7ftq by Molmil
Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid
Descriptor: (5M)-5-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid, Cyclic GMP-AMP synthase, PHOSPHATE ION, ...
Authors:Leibrock, L, Benz, J, Groebke-Zbinden, K, Zhou, C, Rudolph, M.G.
Deposit date:2023-02-08
Release date:2024-02-21
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published
7FTW
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BU of 7ftw by Molmil
Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-bromo-2-hydroxy-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide
Descriptor: 5-bromo-2-hydroxy-N-{[(3M)-3-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}benzamide, Cyclic GMP-AMP synthase, ZINC ION
Authors:Leibrock, L, Benz, J, Groebke-Zbinden, K, Rudolph, M.G.
Deposit date:2023-02-08
Release date:2024-02-21
Method:X-RAY DIFFRACTION (2.208 Å)
Cite:Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published
7FTY
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BU of 7fty by Molmil
Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(4-phenylphenyl)methylamino]-5-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one:2,2,2-trifluoroacetic acid
Descriptor: (8R)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, Cyclic GMP-AMP synthase, ZINC ION
Authors:Leibrock, L, Benz, J, Groebke-Zbinden, K, Rudolph, M.G.
Deposit date:2023-02-08
Release date:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published
7FTZ
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BU of 7ftz by Molmil
Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[2-[3-[[(5-bromo-2-hydroxybenzoyl)amino]methyl]anilino]-1,3-thiazol-4-yl]acetic acid
Descriptor: (2-{3-[(5-bromo-2-hydroxybenzamido)methyl]anilino}-1,3-thiazol-4-yl)acetic acid, Cyclic GMP-AMP synthase, ZINC ION
Authors:Leibrock, L, Benz, J, Groebke-Zbinden, K, Rudolph, M.G.
Deposit date:2023-02-08
Release date:2024-02-21
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published

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數據於2024-10-16公開中

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