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PDB: 142 results

6IAG
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Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-637
Descriptor: 1,2-ETHANEDIOL, 1-cycloheptyl-3-{4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl}-4,4-dimethyl-4,5-dihydro- 1H-pyrazol-5-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2018-11-26
Release date:2019-12-18
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:hPDE4D2 structure with inhibitor NPD-637
To be published
6IBF
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Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-417
Descriptor: (4~{a}~{S},8~{a}~{R})-4-[4-methoxy-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2018-11-29
Release date:2019-12-18
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:hPDE4D2 structure with inhibitor NPD-417
To be published
6HWO
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Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1335
Descriptor: 1,2-ETHANEDIOL, 3-[5-[(4aR,8aS)-4-OXIDANYLIDENE-3-PROPAN-2-YL-4a,5,8,8a-TETRAHYDROPHTHALAZIN-1-YL]-2-METHOXY-PHENYL]-N-(PHENYLMETHYL)PROP-2-YNAMIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2018-10-12
Release date:2019-07-24
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019
4AU1
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BU of 4au1 by Molmil
Crystal Structure of CobH (precorrin-8x methyl mutase) complexed with C5 desmethyl-HBA
Descriptor: DESMETHYL-HBA, PRECORRIN-8X METHYLMUTASE, SULFATE ION
Authors:Deery, E, Lawrence, A.D, Schroeder, S, Taylor, S.L, Seyedarabi, A, Vevodova, J, Wilson, K.S, Brown, D, Geeves, M.A, Howard, M.J, Pickersgill, R.W, Warren, M.J.
Deposit date:2012-05-11
Release date:2012-09-19
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:An Enzyme-Trap Approach Allows Isolation of Intermediates in Cobalamin Biosynthesis
Nat.Chem.Biol., 8, 2012
2BU5
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crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands
Descriptor: 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE, PYRUVATE DEHYDROGENASE KINASE ISOENZYME 2
Authors:Knoechel, T.R, Tucker, A.D, Robinson, C.M, Phillips, C, Taylor, W, Bungay, P.J, Kasten, S.A, Roche, T.E, Brown, D.G.
Deposit date:2005-06-08
Release date:2006-02-02
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
2BU6
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crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands
Descriptor: (N-{4-[(ETHYLANILINO)SULFONYL]-2-METHYLPHENYL}-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANAMIDE, PYRUVATE DEHYDROGENASE KINASE ISOENZYME 2
Authors:Knoechel, T.R, Tucker, A.D, Robinson, C.M, Phillips, C, Taylor, W, Bungay, P.J, Kasten, S.A, Roche, T.E, Brown, D.G.
Deposit date:2005-06-08
Release date:2006-02-02
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
2BTZ
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crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands
Descriptor: PYRUVATE DEHYDROGENASE KINASE ISOENZYME 2
Authors:Knoechel, T.R, Tucker, A.D, Robinson, C.M, Phillips, C, Taylor, W, Bungay, P.J, Kasten, S.A, Roche, T.E, Brown, D.G.
Deposit date:2005-06-08
Release date:2006-02-02
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
2BU7
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BU of 2bu7 by Molmil
crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands
Descriptor: N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, PYRUVATE DEHYDROGENASE KINASE ISOENZYME 2
Authors:Knoechel, T.R, Tucker, A.D, Robinson, C.M, Phillips, C, Taylor, W, Bungay, P.J, Kasten, S.A, Roche, T.E, Brown, D.G.
Deposit date:2005-06-08
Release date:2006-02-02
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
417D
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BU of 417d by Molmil
A THYMINE-LIKE BASE ANALOGUE FORMS WOBBLE PAIRS WITH ADENINE
Descriptor: DNA (5'-D(*CP*AP*CP*GP*(C46)P*G)-3')
Authors:Lin, P.K.T, Schuerman, M.H, Moore, G.S, Van Meervelt, L, Loakes, D, Brown, D.M, Moore, M.H.
Deposit date:1998-07-15
Release date:1998-09-30
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:A thymine-like base analogue forms wobble pairs with adenine in a Z-DNA duplex.
J.Mol.Biol., 282, 1998
5L8Y
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Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-937
Descriptor: 2-[(4-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}phenyl)formamido]-N-(2-hydroxyethyl)acetamide, FORMIC ACID, GLYCEROL, ...
Authors:Singh, A.K, Anthonyrajah, E.S, Brown, D.G.
Deposit date:2016-06-08
Release date:2018-03-14
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
4CZD
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Sirohaem decarboxylase AhbA/B - an enzyme with structural homology to the Lrp/AsnC transcription factor family that is part of the alternative haem biosynthesis pathway.
Descriptor: PUTATIVE TRANSCRIPTIONAL REGULATOR, ASNC FAMILY
Authors:Palmer, D.J, Brown, D.G, Warren, M.J.
Deposit date:2014-04-17
Release date:2014-06-11
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:The Structure, Function and Properties of Sirohaem Decarboxylase - an Enzyme with Structural Homology to a Transcription Factor Family that is Part of the Alternative Haem Biosynthesis Pathway.
Mol.Microbiol., 93, 2014
4UN1
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Sirohaem decarboxylase AhbA/B - an enzyme with structural homology to the Lrp/AsnC transcription factor family that is part of the alternative haem biosynthesis pathway.
Descriptor: 12,18-DIDECARBOXY-SIROHEME, PUTATIVE TRANSCRIPTIONAL REGULATOR, ASNC FAMILY
Authors:Palmer, D.J, Brown, D.G, Warren, M.J, Pickersgill, R.W.
Deposit date:2014-05-23
Release date:2014-06-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:The Structure, Function and Properties of Sirohaem Decarboxylase - an Enzyme with Structural Homology to a Transcription Factor Family that is Part of the Alternative Haem Biosynthesis Pathway.
Mol.Microbiol., 93, 2014
5L8C
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Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-039
Descriptor: 4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ...
Authors:Singh, A.K, Anthonyrajah, E.S, Brown, D.G.
Deposit date:2016-06-07
Release date:2018-03-14
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
5LAQ
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BU of 5laq by Molmil
Crystal structure of human phosphodiesterase 4B catalytic domain with inhibitor NPD-001
Descriptor: (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one, ACETATE ION, MAGNESIUM ION, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2016-06-14
Release date:2018-03-14
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
2BU2
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BU of 2bu2 by Molmil
crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands
Descriptor: 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ...
Authors:Knoechel, T.R, Tucker, A.D, Robinson, C.M, Phillips, C, Taylor, W, Bungay, P.J, Kasten, S.A, Roche, T.E, Brown, D.G.
Deposit date:2005-06-08
Release date:2006-02-02
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
5L9H
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BU of 5l9h by Molmil
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-340
Descriptor: 5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one, FORMIC ACID, GLYCEROL, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2016-06-10
Release date:2018-03-14
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
2BU8
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BU of 2bu8 by Molmil
crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands
Descriptor: ADENOSINE-5'-DIPHOSPHATE, DICHLORO-ACETIC ACID, MAGNESIUM ION, ...
Authors:Knoechel, T.R, Tucker, A.D, Robinson, C.M, Phillips, C, Taylor, W, Bungay, P.J, Kasten, S.A, Roche, T.E, Brown, D.G.
Deposit date:2005-06-08
Release date:2006-02-02
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
5G5V
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BU of 5g5v by Molmil
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-038
Descriptor: (4AS,8AR)-4-(3-{4-[(3R)-3-HYDROXYPYRROLIDINE-1-, 1,2-ETHANEDIOL, FORMIC ACID, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2016-06-06
Release date:2018-03-14
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
5G57
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BU of 5g57 by Molmil
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-001
Descriptor: (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2016-05-22
Release date:2017-11-29
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
2CHM
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BU of 2chm by Molmil
Crystal structure of N2 substituted pyrazolo pyrimidinones - a flipped binding mode in PDE5
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[2-(BUT-3-EN-1-YLOXY)-5-(1-HYDROXYVINYL)PYRIDIN-3-YL]-3-ETHYL-2-(1-ETHYLAZETIDIN-3-YL)-1,2,6,7A-TETRAHYDRO-7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE, CGMP-SPECIFIC 3', ...
Authors:Allerton, C.M.N, Barber, C.G, Beaumont, K.C, Brown, D.G, Cole, S.M, Ellis, D, Lane, C.A.L, Maw, G.N, Mount, N.M, Rawson, D.J, Robinson, C.M, Street, S.D.A, Summerhill, N.W.
Deposit date:2006-03-15
Release date:2006-06-08
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A Novel Series of Potent and Selective Pde5 Inhibitors with Potential for High and Dose-Independent Oral Bioavailability
J.Med.Chem., 49, 2006
1POS
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BU of 1pos by Molmil
CRYSTAL STRUCTURE OF A NOVEL DISULFIDE-LINKED "TREFOIL" MOTIF FOUND IN A LARGE FAMILY OF PUTATIVE GROWTH FACTORS
Descriptor: PORCINE PANCREATIC SPASMOLYTIC POLYPEPTIDE
Authors:De, A, Brown, D, Gorman, M, Carr, M, Sanderson, M.R, Freemont, P.S.
Deposit date:1993-10-08
Release date:1994-01-31
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structure of a disulfide-linked "trefoil" motif found in a large family of putative growth factors.
Proc.Natl.Acad.Sci.USA, 91, 1994
5G2B
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BU of 5g2b by Molmil
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-008
Descriptor: CLASS 1 PHOSPHODIESTERASE PDEB1, FORMIC ACID, GLYCEROL, ...
Authors:Singh, A.K, Anthonyrajah, E.S, Brown, D.G.
Deposit date:2016-04-07
Release date:2017-11-29
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
223D
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BU of 223d by Molmil
DIRECT OBSERVATION OF TWO BASE-PAIRING MODES OF A CYTOSINE-THYMINE ANALOGUE WITH GUANINE IN A DNA Z-FORM DUPLEX: SIGNIFICANCE FOR BASE ANALOGUE MUTAGENESIS
Descriptor: DNA (5'-D(*CP*GP*CP*GP*(C46)P*G)-3')
Authors:Moore, M.H, Van Meervelt, L, Salisbury, S.A, Kong Thoo Lin, P, Brown, D.M.
Deposit date:1995-08-01
Release date:1995-12-09
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Direct observation of two base-pairing modes of a cytosine-thymine analogue with guanine in a DNA Z-form duplex: significance for base analogue mutagenesis.
J.Mol.Biol., 251, 1995
1DA2
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BU of 1da2 by Molmil
MOLECULAR AND CRYSTAL STRUCTURE OF D(CGCGMO4CG): N4-METHOXYCYTOSINE/GUANINE BASE-PAIRS IN Z-DNA
Descriptor: DNA (5'-D(*CP*GP*CP*GP*(C45)P*G)-3')
Authors:Van Meervelt, L, Moore, M.H, Lin, P.K.T, Brown, D.M, Kennard, O.
Deposit date:1992-10-17
Release date:1993-07-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Molecular and crystal structure of d(CGCGmo4CG): N4-methoxycytosine.guanine base-pairs in Z-DNA.
J.Mol.Biol., 216, 1990
5LBO
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BU of 5lbo by Molmil
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-001
Descriptor: (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one, 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2016-06-16
Release date:2018-03-14
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018

226707

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