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5F46
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BU of 5f46 by Molmil
Crystal structure of an aminoglycoside acetyltransferase meta-AAC0020 from an uncultured soil metagenomic sample, apoenzyme form
Descriptor: CHLORIDE ION, aminoglycoside acetyltransferase meta-AAC0020
Authors:Xu, Z, Skarina, T, Stogios, P.J, Yim, V, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2015-12-03
Release date:2015-12-16
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structural and Functional Survey of Environmental Aminoglycoside Acetyltransferases Reveals Functionality of Resistance Enzymes.
ACS Infect Dis, 3, 2017
5F48
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BU of 5f48 by Molmil
Crystal structure of an aminoglycoside acetyltransferase meta-AAC0020 from an uncultured soil metagenomic sample in complex with coenzyme A
Descriptor: CHLORIDE ION, COENZYME A, MAGNESIUM ION, ...
Authors:Xu, Z, Skarina, T, Stogios, P.J, Yim, V, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2015-12-03
Release date:2015-12-30
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural and Functional Survey of Environmental Aminoglycoside Acetyltransferases Reveals Functionality of Resistance Enzymes.
ACS Infect Dis, 3, 2017
6MN3
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BU of 6mn3 by Molmil
Crystal structure of aminoglycoside acetyltransferase AAC(3)-IVa, apoenzyme
Descriptor: Aminoglycoside N(3)-acetyltransferase, AAC(3)-IVa, CHLORIDE ION, ...
Authors:Stogios, P.J, Evdokimova, E, Wawrzak, Z, Di Leo, R, Savchenko, A, Joachimiak, A, Satchell, K.J, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2018-10-01
Release date:2018-10-24
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural and molecular rationale for the diversification of resistance mediated by the Antibiotic_NAT family.
Commun Biol, 5, 2022
5F47
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BU of 5f47 by Molmil
Crystal structure of an aminoglycoside acetyltransferase meta-AAC0020 from an uncultured soil metagenomic sample in complex with trehalose
Descriptor: CALCIUM ION, CHLORIDE ION, alpha-D-glucopyranose-(1-1)-alpha-D-glucopyranose, ...
Authors:Xu, Z, Skarina, T, Wawrzak, Z, Stogios, P.J, Yim, V, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2015-12-03
Release date:2015-12-30
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.497 Å)
Cite:Structural and Functional Survey of Environmental Aminoglycoside Acetyltransferases Reveals Functionality of Resistance Enzymes.
ACS Infect Dis, 3, 2017
5U08
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BU of 5u08 by Molmil
Crystal structure of an aminoglycoside acetyltransferase meta-AAC0020 from an uncultured soil metagenomic sample in complex with sisomicin
Descriptor: (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside, ACETATE ION, CALCIUM ION, ...
Authors:Xu, Z, Skarina, T, Wawrzak, Z, Stogios, P.J, Yim, V, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2016-11-23
Release date:2017-02-08
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Structural and Functional Survey of Environmental Aminoglycoside Acetyltransferases Reveals Functionality of Resistance Enzymes.
ACS Infect Dis, 3, 2017
7KES
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BU of 7kes by Molmil
Crystal structure of meta-AAC0038, an environmental aminoglycoside resistance enzyme, mutant H168A in complex with apramycin and CoA
Descriptor: APRAMYCIN, Aminoglycoside N(3)-acetyltransferase, CHLORIDE ION, ...
Authors:Stogios, P.J, Skarina, T, Michalska, K, Xu, Z, Yim, V, Savchenko, A, Joachimiak, A, Satchell, K.J, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-10-12
Release date:2020-10-21
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Structural and molecular rationale for the diversification of resistance mediated by the Antibiotic_NAT family.
Commun Biol, 5, 2022
5KIT
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BU of 5kit by Molmil
Crystal Structure of Nicotinamide Phosphoribosyltransferase (Nampt) in Complex with Inhibitors 37
Descriptor: 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION, ...
Authors:Li, D, Wang, W.
Deposit date:2016-06-17
Release date:2016-08-31
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Minimizing CYP2C9 Inhibition of Exposed-Pyridine NAMPT (Nicotinamide Phosphoribosyltransferase) Inhibitors.
J.Med.Chem., 59, 2016
5V9T
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BU of 5v9t by Molmil
Crystal structure of selective pyrrolidine amide KDM5a inhibitor N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide (compound 48)
Descriptor: Lysine-specific demethylase 5A, N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide, NICKEL (II) ION, ...
Authors:Kiefer, J.R, Liang, J, Vinogradova, M.
Deposit date:2017-03-23
Release date:2017-05-10
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
1AWF
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BU of 1awf by Molmil
NOVEL COVALENT THROMBIN INHIBITOR FROM PLANT EXTRACT
Descriptor: ALPHA THROMBIN, HIRUGEN, R3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-12,16-DIHYDROXY-14-HYDROXYMETHYL-4,10,13-TRIMETHYL-2,3,4,5,6,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-4-CARBOXYLIC ACID IDOPYRANOSYL ESTER
Authors:Jhoti, H, Cleasby, A, Wonacott, A.
Deposit date:1997-10-02
Release date:1998-10-28
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Novel natural product 5,5-trans-lactone inhibitors of human alpha-thrombin: mechanism of action and structural studies.
Biochemistry, 37, 1998
7SVH
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BU of 7svh by Molmil
Bile Salt Hydrolase B from Lactobacillus gasseri
Descriptor: Choloylglycine hydrolase, MAGNESIUM ION
Authors:Walker, M.E, Redinbo, M.R.
Deposit date:2021-11-19
Release date:2023-01-25
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Bile salt hydrolases shape the bile acid landscape and restrict Clostridioides difficile growth in the murine gut.
Nat Microbiol, 8, 2023
7SVG
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BU of 7svg by Molmil
Bile Salt Hydrolase A from Lactobacillus gasseri with chenodeoxycholate and taurine bound
Descriptor: 2-AMINOETHANESULFONIC ACID, CHENODEOXYCHOLIC ACID, Choloylglycine hydrolase
Authors:Walker, M.E, Redinbo, M.R.
Deposit date:2021-11-19
Release date:2023-01-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Bile salt hydrolases shape the bile acid landscape and restrict Clostridioides difficile growth in the murine gut.
Nat Microbiol, 8, 2023
7SVI
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BU of 7svi by Molmil
Bile Salt Hydrolase C from Lactobacillus johnsonii
Descriptor: Choloylglycine hydrolase
Authors:Walker, M.E, Redinbo, M.R.
Deposit date:2021-11-19
Release date:2023-01-25
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Bile salt hydrolases shape the bile acid landscape and restrict Clostridioides difficile growth in the murine gut.
Nat Microbiol, 8, 2023
7SVK
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BU of 7svk by Molmil
Bile Salt Hydrolase from Lactobacillus reuteri
Descriptor: Choloylglycine hydrolase, SULFATE ION
Authors:Walker, M.E, Beaty, V.V, Redinbo, M.R.
Deposit date:2021-11-19
Release date:2023-01-25
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Bile salt hydrolases shape the bile acid landscape and restrict Clostridioides difficile growth in the murine gut.
Nat Microbiol, 8, 2023
7SVE
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BU of 7sve by Molmil
Bile Salt Hydrolase A from Lactobacillus acidophilus
Descriptor: Choloylglycine hydrolase
Authors:Walker, M.E, Redinbo, M.R.
Deposit date:2021-11-19
Release date:2023-01-25
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Bile salt hydrolases shape the bile acid landscape and restrict Clostridioides difficile growth in the murine gut.
Nat Microbiol, 8, 2023
7SVF
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BU of 7svf by Molmil
Bile salt hydrolase A from Lactobacillus gasseri with taurine bound
Descriptor: 2-AMINOETHANESULFONIC ACID, Choloylglycine hydrolase, POTASSIUM ION
Authors:Walker, M.E, Redinbo, M.R.
Deposit date:2021-11-19
Release date:2023-01-25
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Bile salt hydrolases shape the bile acid landscape and restrict Clostridioides difficile growth in the murine gut.
Nat Microbiol, 8, 2023
3DBS
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BU of 3dbs by Molmil
Structure of PI3K gamma in complex with GDC0941
Descriptor: 2-(1H-indazol-4-yl)-6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-yl-thieno[3,2-d]pyrimidine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Wiesmann, C, Ultsch, M.
Deposit date:2008-06-02
Release date:2008-06-17
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:The identification of 2-(1H-indazol-4-yl)-6-(4-methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine (GDC-0941) as a potent, selective, orally bioavailable inhibitor of class I PI3 kinase for the treatment of cancer
J.Med.Chem., 51, 2008
7LAP
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BU of 7lap by Molmil
Crystal structure of aminoglycoside acetyltransferase AAC(3)-Xa
Descriptor: Aminoglycoside N(3)-acetyltransferase, CHLORIDE ION, D(-)-TARTARIC ACID, ...
Authors:Stogios, P.J, Skarina, T, Kim, Y, Di Leo, R, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2021-01-06
Release date:2021-02-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Structural and molecular rationale for the diversification of resistance mediated by the Antibiotic_NAT family.
Commun Biol, 5, 2022
7LAO
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BU of 7lao by Molmil
Crystal structure of aminoglycoside acetyltransferase AAC(3)-IIb
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Aminoglycoside N(3)-acetyltransferase III, MAGNESIUM ION
Authors:Stogios, P.J, Evdokimova, E, Osipiuk, J, Di Leo, R, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2021-01-06
Release date:2021-01-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Structural and molecular rationale for the diversification of resistance mediated by the Antibiotic_NAT family.
Commun Biol, 5, 2022
1AWH
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BU of 1awh by Molmil
NOVEL COVALENT THROMBIN INHIBITOR FROM PLANT EXTRACT
Descriptor: 3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-16-HYDROXY-4,10,13,14-TETRAMETHYL-2,3,4,5,6,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-4-CARBOXYLIC ACID, ALPHA THROMBIN
Authors:Jhoti, H, Cleasby, A, Wonacott, A.
Deposit date:1997-10-02
Release date:1998-10-28
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (3 Å)
Cite:Novel natural product 5,5-trans-lactone inhibitors of human alpha-thrombin: mechanism of action and structural studies.
Biochemistry, 37, 1998
5V9P
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BU of 5v9p by Molmil
Crystal structure of pyrrolidine amide inhibitor [(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone (compound 35) in complex with KDM5A
Descriptor: Lysine-specific demethylase 5A, NICKEL (II) ION, SULFATE ION, ...
Authors:Kiefer, J.R, Liang, J, Vinogradova, M.
Deposit date:2017-03-23
Release date:2017-05-10
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3 Å)
Cite:From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
3C27
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BU of 3c27 by Molmil
Cyanofluorophenylacetamides as Orally Efficacious Thrombin Inhibitors
Descriptor: Hirudin-3A, N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide, Thrombin heavy chain, ...
Authors:Spurlino, J.C, McMillan, M, Lewandowski, F, Milligan, C.
Deposit date:2008-01-24
Release date:2009-02-17
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.182 Å)
Cite:Cyanofluorophenylacetamides as Orally Efficacious Thrombin Inhibitors
To be Published
7LTG
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BU of 7ltg by Molmil
STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH APICIDIN
Descriptor: (3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Klein, D.J, Beshore, D.C.
Deposit date:2021-02-19
Release date:2021-05-05
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Redefining the Histone Deacetylase Inhibitor Pharmacophore: High Potency with No Zinc Cofactor Interaction.
Acs Med.Chem.Lett., 12, 2021
7LTK
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BU of 7ltk by Molmil
STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH AN INHIBITOR THAT LACKS A ZINC BINDING GROUP (COMPOUND 12)
Descriptor: ACETATE ION, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Klein, D.J, Beshore, D.C.
Deposit date:2021-02-19
Release date:2021-05-05
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Redefining the Histone Deacetylase Inhibitor Pharmacophore: High Potency with No Zinc Cofactor Interaction.
Acs Med.Chem.Lett., 12, 2021
7LTL
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BU of 7ltl by Molmil
STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH AN INHIBITOR LACKING A ZINC BINDING GROUP (COMPOUND 19)
Descriptor: (2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}propanamide, ACETATE ION, CALCIUM ION, ...
Authors:Klein, D.J, Beshore, D.C.
Deposit date:2021-02-19
Release date:2021-05-05
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Redefining the Histone Deacetylase Inhibitor Pharmacophore: High Potency with No Zinc Cofactor Interaction.
Acs Med.Chem.Lett., 12, 2021
5FPM
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BU of 5fpm by Molmil
Structure of heat shock-related 70kDA protein 2 with small-molecule ligand 5-phenyl-1,3,4-oxadiazole-2-thiol (AT809) in an alternate binding site.
Descriptor: 5-PHENYL-1,3,4-OXADIAZOLE-2-THIOL, HEAT SHOCK-RELATED 70KDA PROTEIN 2
Authors:Jhoti, H, Ludlow, R.F, Patel, S, Saini, H.K, Tickle, I.J, Verdonk, M.
Deposit date:2015-12-02
Release date:2015-12-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Detection of Secondary Binding Sites in Proteins Using Fragment Screening.
Proc.Natl.Acad.Sci.USA, 112, 2015

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