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3NK7
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BU of 3nk7 by Molmil
Structure of the Nosiheptide-resistance methyltransferase S-adenosyl-L-methionine Complex
Descriptor: 23S rRNA methyltransferase, S-ADENOSYLMETHIONINE
Authors:Yang, H, Wang, Z, Shen, Y, Wang, P, Murchie, A, Xu, Y.
Deposit date:2010-06-18
Release date:2010-07-21
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal Structure of the Nosiheptide-Resistance Methyltransferase of Streptomyces actuosus
Biochemistry, 49, 2010
6XDB
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BU of 6xdb by Molmil
Crystal structure of IRE1a in complex with G-6904
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-amino-N-(6-chloro-2-fluoro-3-{[(2-fluorophenyl)sulfonyl]amino}phenyl)-6-(1,3-dimethyl-1H-pyrazol-4-yl)quinazoline-8-carboxamide, Serine/threonine-protein kinase/endoribonuclease IRE1
Authors:Wallweber, H.A, Weiru, W.
Deposit date:2020-06-10
Release date:2021-04-21
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity.
Acs Med.Chem.Lett., 11, 2020
6XDF
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BU of 6xdf by Molmil
Crystal structure of IRE1a in complex with G-4100
Descriptor: 4-amino-N-(6-chloro-2-fluoro-3-{[(pyrrolidin-1-yl)sulfonyl]amino}phenyl)quinazoline-8-carboxamide, SODIUM ION, Serine/threonine-protein kinase/endoribonuclease IRE1
Authors:Steinbacher, S, Wang, W.
Deposit date:2020-06-10
Release date:2021-04-21
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.54 Å)
Cite:Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity.
Acs Med.Chem.Lett., 11, 2020
6XDD
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BU of 6xdd by Molmil
Crystal structure of IRE1 in complex with G-3053
Descriptor: 4-[(trans-4-aminocyclohexyl)amino]-N-(6-chloro-3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)thieno[3,2-d]pyrimidine-7-carboxamide, Serine/threonine-protein kinase/endoribonuclease IRE1
Authors:Ackerly-Wallweber, H, Wang, W.
Deposit date:2020-06-10
Release date:2021-04-21
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity.
Acs Med.Chem.Lett., 11, 2020
4E86
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BU of 4e86 by Molmil
Crystal structure of human alpha-defensin 5, HD5 (Leu29Aba mutant)
Descriptor: CHLORIDE ION, Defensin-5
Authors:Wu, X, Pazgier, M.
Deposit date:2012-03-19
Release date:2012-05-16
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Functional determinants of human enteric {alpha}-defensin HD5: crucial role for hydrophobicity at dimer interface.
J.Biol.Chem., 287, 2012
4E82
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BU of 4e82 by Molmil
Crystal structure of monomeric variant of human alpha-defensin 5, HD5 (Glu21EMe mutant)
Descriptor: Defensin-5
Authors:Pazgier, M.
Deposit date:2012-03-19
Release date:2012-05-16
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Functional determinants of human enteric {alpha}-defensin HD5: crucial role for hydrophobicity at dimer interface.
J.Biol.Chem., 287, 2012
4E83
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BU of 4e83 by Molmil
Crystal structure of human alpha-defensin 5, HD5 (Leu29NLe mutant)
Descriptor: CHLORIDE ION, Defensin-5
Authors:Pazgier, M.
Deposit date:2012-03-19
Release date:2012-05-16
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Functional determinants of human enteric {alpha}-defensin HD5: crucial role for hydrophobicity at dimer interface.
J.Biol.Chem., 287, 2012
3F0G
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BU of 3f0g by Molmil
Co-crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase with CMP
Descriptor: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, CYTIDINE-5'-MONOPHOSPHATE, ZINC ION
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2008-10-24
Release date:2008-11-04
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Leveraging structure determination with fragment screening for infectious disease drug targets: MECP synthase from Burkholderia pseudomallei.
J Struct Funct Genomics, 12, 2011
3TPX
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BU of 3tpx by Molmil
Crystal structure of human MDM2 in complex with a trifluoromethylated D-peptide inhibitor
Descriptor: ACETATE ION, CHLORIDE ION, D-peptide inhibitor DPMI-delta, ...
Authors:Wu, X, Pazgier, M.
Deposit date:2011-09-08
Release date:2012-06-20
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:An Ultrahigh Affinity d-Peptide Antagonist Of MDM2.
J.Med.Chem., 55, 2012
6WY5
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BU of 6wy5 by Molmil
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-37 A.K.A 7-(1-phenyl-3-(((1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl)amino)propyl)-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-[(1R)-1-phenyl-3-{[(1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ...
Authors:Khan, J.A.
Deposit date:2020-05-12
Release date:2020-10-14
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.898 Å)
Cite:Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Bioorg.Med.Chem., 28, 2020
6WY0
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BU of 6wy0 by Molmil
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-40 A.K.A 7-[(1R)-1-phenyl-3-{[(1r,4r)-4-phenylcyclohexyl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ...
Authors:Khan, J.A.
Deposit date:2020-05-12
Release date:2020-10-14
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.799 Å)
Cite:Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Bioorg.Med.Chem., 28, 2020
6WY7
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BU of 6wy7 by Molmil
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-41 A.K.A 7-[1-phenyl-3-({4-phenylbicyclo[2.2.2]octan-1-yl}amino)propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, CALCIUM ION, ...
Authors:Khan, J.A.
Deposit date:2020-05-12
Release date:2020-10-14
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.089 Å)
Cite:Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Bioorg.Med.Chem., 28, 2020
6WXZ
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BU of 6wxz by Molmil
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-29 A.K.A 7-(1,2-DIPHENYLETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN-5-AMINE
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, CALCIUM ION, ...
Authors:Khan, J.A.
Deposit date:2020-05-12
Release date:2020-10-14
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.226 Å)
Cite:Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Bioorg.Med.Chem., 28, 2020
6WYD
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BU of 6wyd by Molmil
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-12 (AKA; 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyrid
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, CALCIUM ION, ...
Authors:Khan, J.A.
Deposit date:2020-05-12
Release date:2020-10-14
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Bioorg.Med.Chem., 28, 2020
6WB4
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BU of 6wb4 by Molmil
Microbiome-derived Acarbose Kinase Mak1 Labeled with selenomethionine
Descriptor: 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, ADENOSINE-5'-TRIPHOSPHATE, Acarbose Kinase Mak1, ...
Authors:Jeffrey, P.D, Balaich, J.N, Estrella, M.A, Donia, M.S.
Deposit date:2020-03-26
Release date:2021-04-21
Last modified:2021-12-15
Method:X-RAY DIFFRACTION (2.593 Å)
Cite:The human microbiome encodes resistance to the antidiabetic drug acarbose.
Nature, 600, 2021
6WB5
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BU of 6wb5 by Molmil
Microbiome-derived Acarbose Kinase Mak1 as a Complex with Acarbose and AMP-PNP
Descriptor: 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, Acarbose Kinase Mak1, MANGANESE (II) ION, ...
Authors:Jeffrey, P.D, Balaich, J.N, Estrella, M.A, Donia, M.S.
Deposit date:2020-03-26
Release date:2021-04-21
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.102 Å)
Cite:The human microbiome encodes resistance to the antidiabetic drug acarbose.
Nature, 600, 2021
6WB7
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BU of 6wb7 by Molmil
Acarbose Kinase AcbK as a Complex with Acarbose and AMP-PNP
Descriptor: 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, Acarbose 7(IV)-phosphotransferase, MANGANESE (II) ION, ...
Authors:Jeffrey, P.D, Balaich, J.N, Estrella, M.A, Donia, M.S.
Deposit date:2020-03-26
Release date:2021-04-21
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:The human microbiome encodes resistance to the antidiabetic drug acarbose.
Nature, 600, 2021
3IKF
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BU of 3ikf by Molmil
Crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase from Burkholderia pseudomallei with FOL fragment 717, imidazo[2,,1-b][1,3]thiazol-6-ylmethanol
Descriptor: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, ACETATE ION, CHLORIDE ION, ...
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2009-08-05
Release date:2009-08-18
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Leveraging structure determination with fragment screening for infectious disease drug targets: MECP synthase from Burkholderia pseudomallei.
J Struct Funct Genomics, 12, 2011
7C4U
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BU of 7c4u by Molmil
MicroED structure of orthorhombic Vancomycin at 1.2 A resolution
Descriptor: CHLORIDE ION, Vancomycin, vancosamine-(1-2)-beta-D-glucopyranose
Authors:Fan, Q, Zhou, H, Li, X, Wang, J.
Deposit date:2020-05-18
Release date:2020-08-12
Last modified:2021-03-17
Method:ELECTRON CRYSTALLOGRAPHY (1.2 Å)
Cite:Precise Control Over Kinetics of Molecular Assembly: Production of Particles with Tunable Sizes and Crystalline Forms.
Angew.Chem.Int.Ed.Engl., 59, 2020
3JVH
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BU of 3jvh by Molmil
Crystal structure of 2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase from Burkholderia pseudomallei with FOL fragment 8395
Descriptor: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, 5-[(pyridin-3-ylmethyl)amino]-1H-pyrazole-4-carboxamide, GLYCEROL, ...
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2009-09-16
Release date:2009-09-29
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Leveraging structure determination with fragment screening for infectious disease drug targets: MECP synthase from Burkholderia pseudomallei.
J Struct Funct Genomics, 12, 2011
7C4V
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BU of 7c4v by Molmil
MicroED structure of anorthic Vancomycin at 1.05 A resolution
Descriptor: CHLORIDE ION, Vancomycin, vancosamine-(1-2)-beta-D-glucopyranose
Authors:Fan, Q, Zhou, H, Li, X, Wang, J.
Deposit date:2020-05-18
Release date:2020-08-12
Last modified:2023-11-29
Method:ELECTRON CRYSTALLOGRAPHY (1.05 Å)
Cite:Precise Control Over Kinetics of Molecular Assembly: Production of Particles with Tunable Sizes and Crystalline Forms.
Angew.Chem.Int.Ed.Engl., 59, 2020
3LC3
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BU of 3lc3 by Molmil
Benzothiophene Inhibitors of Factor IXa
Descriptor: 1-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]methanediamine, CALCIUM ION, Coagulation factor IX
Authors:Wang, S, Beck, R.
Deposit date:2010-01-09
Release date:2010-02-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Studies of Benzothiophene Template as Potent Factor IXa (FIXa) Inhibitors in Thrombosis.
J.Med.Chem., 53, 2010
3KE1
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BU of 3ke1 by Molmil
Crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase from Burkholderia pseudomallei in complex with a fragment-nucleoside fusion D000161829
Descriptor: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, 5'-deoxy-5'-[(pyridin-4-ylcarbonyl)amino]cytidine, POTASSIUM ION, ...
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2009-10-23
Release date:2009-11-10
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Cytidine derivatives as IspF inhibitors of Burkolderia pseudomallei.
Bioorg.Med.Chem.Lett., 8, 2013
8UVL
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BU of 8uvl by Molmil
Crystal structure of selective IRE1a inhibitor 29 at the enzyme active site
Descriptor: 1,2-ETHANEDIOL, 1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide, Serine/threonine-protein kinase/endoribonuclease IRE1
Authors:Kiefer, J.R, Wallweber, H.A, Braun, M.-G, Wei, W, Jiang, F, Wang, W, Rudolph, J, Ashkenazi, A.
Deposit date:2023-11-03
Release date:2024-05-29
Last modified:2024-06-26
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Discovery of Potent, Selective, and Orally Available IRE1 alpha Inhibitors Demonstrating Comparable PD Modulation to IRE1 Knockdown in a Multiple Myeloma Model.
J.Med.Chem., 67, 2024
7TVA
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BU of 7tva by Molmil
Stat5a Core in complex with AK2292
Descriptor: DI(HYDROXYETHYL)ETHER, MALONATE ION, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N-(5-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}pent-4-yn-1-yl)-N-methyl-N~3~-[4-(1,3-thiazol-2-yl)phenyl]-beta-alaninamide, ...
Authors:Meagher, J.L, Stuckey, J.A.
Deposit date:2022-02-04
Release date:2023-02-15
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.835 Å)
Cite:A selective small-molecule STAT5 PROTAC degrader capable of achieving tumor regression in vivo.
Nat.Chem.Biol., 19, 2023

222624

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