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PDB: 859 results
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
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
5SJJ
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BU of 5sjj by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2c(nc1[nH]cc(c1c2NCC)c3cccc(c3)C(F)(F)F)N, micromolar IC50=0.256
Descriptor: GLYCEROL, MAGNESIUM ION, N~4~-ethyl-5-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine, ...
Authors:Joseph, C, Benz, J, Flohr, A, Cai, J, 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
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
5SSX
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BU of 5ssx by Molmil
Crystal Structure human formylglycine generating enzyme E130D mutant
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, COPPER (I) ION, ...
Authors:Radhakrishnan, K, Schlotawa, L, Rudolph, M.G.
Deposit date:2022-08-12
Release date:2023-08-23
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Crystal Structure of human formylglycine generating enzyme E130D mutant
To be published
5SSY
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BU of 5ssy by Molmil
Crystal Structure of human formylglycine generating enzyme
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, COPPER (I) ION, ...
Authors:Radhakrishnan, K, Schlotawa, L, Rudolph, M.G.
Deposit date:2022-08-12
Release date:2023-08-23
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Crystal Structure of human formylglycine generating enzyme in complex with N-acetyl-cysteine methylester
To be published
5SSZ
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BU of 5ssz by Molmil
Crystal Structure of wild-type human formylglycine generating enzyme bound to Cu(I)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, COPPER (I) ION, ...
Authors:Radhakrishnan, K, Schlotawa, L, Rudolph, M.G.
Deposit date:2022-08-12
Release date:2023-08-23
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Crystal Structure of wild-type human formylglycine generating enzyme bound to Cu(I)
To be published
5P8Z
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BU of 5p8z by Molmil
humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide at 1.42A
Descriptor: (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-08-29
Release date:2017-08-30
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Crystal Structure of a COMT complex
To be published
5P9D
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BU of 5p9d by Molmil
rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-imidazol-1-ylpentyl)benzamide at 1.42A
Descriptor: (4S,5S)-1,2-DITHIANE-4,5-DIOL, 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-imidazol-1-ylpentyl)benzamide, Catechol O-methyltransferase, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-08-30
Release date:2017-08-30
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Crystal Structure of a COMT complex
To be published
5PA0
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BU of 5pa0 by Molmil
humanized rat COMT in complex with 3-hydroxy-1-methyl-5-phenylpyridin-2-one
Descriptor: 1-methyl-3-oxidanyl-5-phenyl-pyridin-2-one, 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, CHLORIDE ION, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-10-19
Release date:2017-11-22
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Crystal Structure of a COMT complex
To be published
5PAQ
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BU of 5paq by Molmil
Crystal Structure of Factor VIIa in complex with 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone
Descriptor: 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone, CALCIUM ION, CHLORIDE ION, ...
Authors:Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G.
Deposit date:2016-11-10
Release date:2017-06-21
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Crystal Structure of a Factor VIIa complex
To be published
5P93
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BU of 5p93 by Molmil
humanized rat catechol O-methyltransferase in complex with single conformation of 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide at 1.24A
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide, CHLORIDE ION, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-08-29
Release date:2017-08-30
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:Crystal Structure of a COMT complex
To be published
5P9X
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BU of 5p9x by Molmil
humanized rat catechol O-methyltransferase in complex with N-[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-10-19
Release date:2017-11-22
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Crystal Structure of a COMT complex
To be published
5PAB
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BU of 5pab by Molmil
Crystal Structure of Factor VIIa in complex with 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-phenylurea
Descriptor: 1-[[3-[2-oxidanyl-3-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-phenyl-urea, CALCIUM ION, CHLORIDE ION, ...
Authors:Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G.
Deposit date:2016-11-10
Release date:2017-06-21
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Crystal Structure of a Factor VIIa complex
To be published
5PAR
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BU of 5par by Molmil
Crystal Structure of Factor VIIa in complex with 1H-benzimidazol-2-amine
Descriptor: 1H-benzimidazol-2-amine, CALCIUM ION, CHLORIDE ION, ...
Authors:Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G.
Deposit date:2016-11-10
Release date:2017-06-21
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal Structure of a Factor VIIa complex
To be published
5P92
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BU of 5p92 by Molmil
humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[2,3-c]pyridin-2-ylbutyl)benzamide at 1.61A
Descriptor: (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[2,3-c]pyridin-2-ylbutyl)benzamide, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-08-29
Release date:2017-08-30
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Crystal Structure of a COMT complex
To be published
5P9E
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BU of 5p9e by Molmil
rat catechol O-methyltransferase in complex with N-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.50A
Descriptor: (4S,5S)-1,2-DITHIANE-4,5-DIOL, CHLORIDE ION, Catechol O-methyltransferase, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-08-30
Release date:2017-08-30
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Crystal Structure of a COMT complex
To be published
5P9R
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BU of 5p9r by Molmil
humanized rat COMT in complex with 5-chloro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
Descriptor: 5-chloranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one, CHLORIDE ION, Catechol O-methyltransferase, ...
Authors:Ehler, A, Jakob-Roetne, R, Rudolph, M.G.
Deposit date:2016-10-19
Release date:2017-11-22
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal Structure of a COMT complex
To be published
5P98
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BU of 5p98 by Molmil
rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(2-hydroxyethyl)benzamide at 1.20A
Descriptor: (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-2,3-dihydroxy-N-(2-hydroxyethyl)benzamide, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-08-30
Release date:2017-08-30
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Crystal Structure of a COMT complex
To be published
5PA4
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BU of 5pa4 by Molmil
humanized rat COMT in complex with 6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
Descriptor: 6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one, Catechol O-methyltransferase, MAGNESIUM ION, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-10-19
Release date:2017-11-22
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Crystal Structure of a COMT complex
To be published
5PAF
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BU of 5paf by Molmil
Crystal Structure of Factor VIIa in complex with N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-5-chlorophenyl]acetamide;2,2,2-trifluoroacetic acid
Descriptor: CALCIUM ION, CHLORIDE ION, Coagulation factor VII heavy chain, ...
Authors:Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G.
Deposit date:2016-11-10
Release date:2017-06-21
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Crystal Structure of a Factor VIIa complex
To be published

226707

數據於2024-10-30公開中

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