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8CCJ
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BU of 8ccj by Molmil
Crystal structure of Mycobacterium smegmatis thioredoxin reductase in complex with NADPH
Descriptor: DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ...
Authors:Fuesser, F.T, Koch, O, Kuemmel, D.
Deposit date:2023-01-27
Release date:2024-02-07
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fragment-based design of mycobacterial thioredoxin reductase inhibitors based on computational exploration of a huge virtual space
To Be Published
8CCM
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BU of 8ccm by Molmil
Crystal structure of Mycobacterium smegmatis thioredoxin reductase in complex with Compound 2-06
Descriptor: CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ...
Authors:Fuesser, F.T, Koch, O, Kuemmel, D.
Deposit date:2023-01-27
Release date:2024-02-07
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Fragment-based design of mycobacterial thioredoxin reductase inhibitors based on computational exploration of a huge virtual space
To Be Published
8CCL
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BU of 8ccl by Molmil
Crystal structure of Mycobacterium smegmatis thioredoxin reductase in complex with fragment F2X-Entry A09
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, MAGNESIUM ION, ...
Authors:Fuesser, F.T, Koch, O, Kuemmel, D.
Deposit date:2023-01-27
Release date:2024-02-07
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Fragment-based design of mycobacterial thioredoxin reductase inhibitors based on computational exploration of a huge virtual space
To Be Published
5HN0
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BU of 5hn0 by Molmil
Dengue serotype 3 RNA-dependent RNA polymerase bound to compound 4
Descriptor: (6-hydroxybiphenyl-3-yl)acetic acid, RNA-directed RNA polymerase NS5, ZINC ION
Authors:Noble, C.G.
Deposit date:2016-01-17
Release date:2016-03-30
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery of Potent Non-Nucleoside Inhibitors of Dengue Viral RNA-Dependent RNA Polymerase from a Fragment Hit Using Structure-Based Drug Design.
J.Med.Chem., 59, 2016
4UIP
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BU of 4uip by Molmil
The complex structure of extracellular domain of EGFR with Repebody (rAC1).
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, EPIDERMAL GROWTH FACTOR RECEPTOR, ...
Authors:Kang, Y.J, Cha, Y.J, Cho, H.S, Lee, J.J, Kim, H.S.
Deposit date:2015-03-31
Release date:2015-11-25
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Enzymatic Prenylation and Oxime Ligation for the Synthesis of Stable and Homogeneous Protein-Drug Conjugates for Targeted Therapy.
Angew.Chem.Int.Ed.Engl., 54, 2015
4UOW
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BU of 4uow by Molmil
Crystal structure of the titin M10-Obscurin Ig domain 1 complex
Descriptor: CHLORIDE ION, Obscurin, SODIUM ION, ...
Authors:Pernigo, S, Fukuzawa, A, Gautel, M, Steiner, R.A.
Deposit date:2014-06-10
Release date:2014-12-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:The Crystal Structure of the Human Titin:Obscurin Complex Reveals a Conserved Yet Specific Muscle M-Band Zipper Module.
J.Mol.Biol., 427, 2015
5IIT
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BU of 5iit by Molmil
Structure of SPX domain of the yeast inorganic polyphophate polymerase Vtc4 crystallized by carrier-driven crystallization in fusion with the macro domain of human histone macroH2A1.1
Descriptor: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, ...
Authors:Wild, R, Hothorn, M.
Deposit date:2016-03-01
Release date:2016-04-27
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.134 Å)
Cite:Control of eukaryotic phosphate homeostasis by inositol polyphosphate sensor domains.
Science, 352, 2016
6RG0
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BU of 6rg0 by Molmil
Structure of pdxj
Descriptor: Pyridoxine 5'-phosphate synthase
Authors:Rohweder, B, Rajendran, C, Sterner, R.
Deposit date:2019-04-16
Release date:2020-05-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (3.074 Å)
Cite:Library Selection with a Randomized Repertoire of ( beta alpha )8-Barrel Enzymes Results in Unexpected Induction of Gene Expression.
Biochemistry, 58, 2019
6S4B
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BU of 6s4b by Molmil
Crystal Structure of BRD4(1) bound to inhibitor BUX1 (8)
Descriptor: (R,R)-2,3-BUTANEDIOL, Bromodomain-containing protein 4, CALCIUM ION, ...
Authors:Huegle, M.
Deposit date:2019-06-27
Release date:2020-12-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020
6S6K
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BU of 6s6k by Molmil
Crystal Structure of BRD4(1) bound to inhibitor BUX2 (9)
Descriptor: (R,R)-2,3-BUTANEDIOL, Bromodomain-containing protein 4, ~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
Authors:Huegle, M.
Deposit date:2019-07-03
Release date:2020-12-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020
5IO3
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BU of 5io3 by Molmil
Crystal structure of the legionella pneumophila effector protein RavZ - I422
Descriptor: Uncharacterized protein RavZ
Authors:Kwon, D.H, Kim, L, Kim, B.-W, Hong, S.B, Song, H.K.
Deposit date:2016-03-08
Release date:2016-11-09
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:The 1:2 complex between RavZ and LC3 reveals a mechanism for deconjugation of LC3 on the phagophore membrane
Autophagy, 13, 2017
5IJH
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BU of 5ijh by Molmil
Structure of the SPX domain of the human phosphate transporter XPR1 in complex with a sulfate ion
Descriptor: SULFATE ION, Xenotropic and polytropic retrovirus receptor 1
Authors:Wild, R, Hothorn, M.
Deposit date:2016-03-02
Release date:2016-04-27
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Control of eukaryotic phosphate homeostasis by inositol polyphosphate sensor domains.
Science, 352, 2016
5IIQ
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BU of 5iiq by Molmil
Structure of the SPX-TTM domain fragment of the yeast inorganic polyphophate polymerase Vtc4 (form B).
Descriptor: PYROPHOSPHATE 2-, SULFATE ION, Vacuolar transporter chaperone 4
Authors:Wild, R, Hothorn, M.
Deposit date:2016-03-01
Release date:2016-04-27
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3.03 Å)
Cite:Control of eukaryotic phosphate homeostasis by inositol polyphosphate sensor domains.
Science, 352, 2016
5IJJ
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BU of 5ijj by Molmil
Structure of the SPX domain of Chaetomium thermophilum Glycerophosphodiester Phosphodiesterase 1 in complex with inositol hexakisphosphate (InsP6)
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, INOSITOL HEXAKISPHOSPHATE, ...
Authors:Wild, R, Hothorn, M.
Deposit date:2016-03-02
Release date:2016-04-27
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Control of eukaryotic phosphate homeostasis by inositol polyphosphate sensor domains.
Science, 352, 2016
5IJP
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BU of 5ijp by Molmil
Crystal structure of the SPX domain of Chaetomium thermophilum Vtc4 in complex with inositol hexakisphosphate (InsP6).
Descriptor: ACETATE ION, INOSITOL HEXAKISPHOSPHATE, Putative uncharacterized protein
Authors:Wild, R, Hothorn, M.
Deposit date:2016-03-02
Release date:2016-04-27
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Control of eukaryotic phosphate homeostasis by inositol polyphosphate sensor domains.
Science, 352, 2016
6SA2
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BU of 6sa2 by Molmil
Crystal Structure of BRD4(1) bound to inhibitor BUX3 (10)
Descriptor: (R,R)-2,3-BUTANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-methoxy-5-morpholin-4-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
Authors:Huegle, M.
Deposit date:2019-07-16
Release date:2020-12-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020
6S8Z
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BU of 6s8z by Molmil
Elongation Factor P from Corynebacterium glutamicum
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, Elongation factor P, ...
Authors:Schneider, S, Scheidler, C.M.
Deposit date:2019-07-11
Release date:2020-02-26
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure and Function of an Elongation Factor P Subfamily in Actinobacteria.
Cell Rep, 30, 2020
6RWJ
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BU of 6rwj by Molmil
Crystal Structure of BRD4(1) bound to inhibitor BUG0 (6)
Descriptor: Bromodomain-containing protein 4, ~{N},3-dimethyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
Authors:Huegle, M.
Deposit date:2019-06-05
Release date:2020-12-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020
6SAH
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BU of 6sah by Molmil
Crystal Structure of BRD4(1) bound to inhibitor BUX5 (11)
Descriptor: Bromodomain-containing protein 4, ~{N}-(2-methoxy-5-piperidin-1-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
Authors:Huegle, M.
Deposit date:2019-07-16
Release date:2020-12-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020
6SA3
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BU of 6sa3 by Molmil
Crystal Structure of BRD4(1) bound to inhibitor BUX4 (13)
Descriptor: Bromodomain-containing protein 4, ~{N}-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
Authors:Huegle, M.
Deposit date:2019-07-16
Release date:2020-12-09
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020
5J7N
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BU of 5j7n by Molmil
Crystal structure of a small heat-shock protein from Xylella fastidiosa reveals a distinct high order structure
Descriptor: Low molecular weight heat shock protein
Authors:Fonseca, E.M.B, Scorsato, V, dos Santos, C.A, Tomazini Jr, A, Aparicio, R, Polikarpov, I.
Deposit date:2016-04-06
Release date:2017-04-12
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal structure of a small heat-shock protein from Xylella fastidiosa reveals a distinct high-order structure.
Acta Crystallogr F Struct Biol Commun, 73, 2017
6SB8
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BU of 6sb8 by Molmil
Crystal Structure of BRD4(1) bound to inhibitor BUX14 (7)
Descriptor: (R,R)-2,3-BUTANEDIOL, Bromodomain-containing protein 4, ~{N}-[5-(diethylsulfamoyl)-2-oxidanyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
Authors:Huegle, M.
Deposit date:2019-07-19
Release date:2020-12-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020
5HX8
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BU of 5hx8 by Molmil
Jak1 complex with 4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one
Descriptor: 4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one, Tyrosine-protein kinase JAK1
Authors:Su, H.P.
Deposit date:2016-01-29
Release date:2016-03-16
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-based design and development of (benz)imidazole pyridones as JAK1-selective kinase inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
5I76
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BU of 5i76 by Molmil
Crystal structure of FM318, a recombinant Fab adopted from cetuximab
Descriptor: FM318_heavy_cahin, FM318_light_chain
Authors:Sim, D.W, Kim, J.H, Seok, S.H, Seo, M.D, Kim, Y.P, Won, H.S.
Deposit date:2016-02-16
Release date:2016-12-07
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.922 Å)
Cite:Bacterial production and structure-functional validation of a recombinant antigen-binding fragment (Fab) of an anti-cancer therapeutic antibody targeting epidermal growth factor receptor.
Appl.Microbiol.Biotechnol., 100, 2016
6SAJ
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BU of 6saj by Molmil
Crystal Structure of BRD4(1) bound to inhibitor BUX6 (12)
Descriptor: (R,R)-2,3-BUTANEDIOL, Bromodomain-containing protein 4, ~{N}-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
Authors:Huegle, M.
Deposit date:2019-07-16
Release date:2020-12-16
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020

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數據於2024-06-26公開中

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