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8R16
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BU of 8r16 by Molmil
Structure of compound 12 bound to SARS-CoV-2 main protease
Descriptor: 1,2-ETHANEDIOL, 1-[6,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ...
Authors:Mac Sweeney, A, Hazemann, J.
Deposit date:2023-11-01
Release date:2024-02-07
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches
To Be Published
8R14
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BU of 8r14 by Molmil
Structure of compound 11 bound to SARS-CoV-2 main protease
Descriptor: (5-chloranylpyridin-3-yl)-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone, 3C-like proteinase, BROMIDE ION, ...
Authors:Mac Sweeney, A, Hazemann, J.
Deposit date:2023-11-01
Release date:2024-02-07
Method:X-RAY DIFFRACTION (1.336 Å)
Cite:Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches
To Be Published
8R12
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BU of 8r12 by Molmil
Structure of compound 8 bound to SARS-CoV-2 main protease
Descriptor: 2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile, 3C-like proteinase, CHLORIDE ION, ...
Authors:Mac Sweeney, A, Hazemann, J.
Deposit date:2023-11-01
Release date:2024-02-07
Method:X-RAY DIFFRACTION (1.587 Å)
Cite:Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches
To Be Published
8R11
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BU of 8r11 by Molmil
Structure of compound 7 bound to SARS-CoV-2 main protease
Descriptor: 1,2-ETHANEDIOL, 1-[(2~{S})-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ...
Authors:Mac Sweeney, A, Hazemann, J.
Deposit date:2023-11-01
Release date:2024-02-07
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches
To Be Published
6G3R
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BU of 6g3r by Molmil
Structure of tellurium-centred Anderson-Evans polyoxotungstate (TEW) bound to the nucleotide binding domain of HSP70. Structure one of two TEW-HSP70 structures deposited.
Descriptor: 6-tungstotellurate(VI), ADENOSINE-5'-DIPHOSPHATE, Heat shock 70 kDa protein 1A, ...
Authors:Mac Sweeney, A, Chambovey, A, Wicki, M, Mueller, M, Artico, N, Lange, R, Bijelic, A, Breibeck, J, Rompel, A.
Deposit date:2018-03-26
Release date:2018-10-17
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:The crystallization additive hexatungstotellurate promotes the crystallization of the HSP70 nucleotide binding domain into two different crystal forms.
PLoS ONE, 13, 2018
6G3S
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BU of 6g3s by Molmil
Structure of tellurium-centred Anderson-Evans polyoxotungstate (TEW) bound to the nucleotide binding domain of HSP70. Second structure of two TEW-HSP70 structures deposited.
Descriptor: 6-tungstotellurate(VI), ADENOSINE-5'-DIPHOSPHATE, Heat shock 70 kDa protein 1A, ...
Authors:Mac Sweeney, A, Chambovey, A, Wicki, M, Mueller, M, Artico, N, Lange, R, Bijelic, A, Breibeck, J, Rompel, A.
Deposit date:2018-03-26
Release date:2018-10-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The crystallization additive hexatungstotellurate promotes the crystallization of the HSP70 nucleotide binding domain into two different crystal forms.
PLoS ONE, 13, 2018
4PIS
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BU of 4pis by Molmil
Crystal structure of human adenovirus 8 protease in complex with a nitrile inhibitor
Descriptor: N~2~-[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]-N-({2-[(Z)-iminomethyl]pyrimidin-4-yl}methyl)-L-isoleucinamide, PVI, Protease
Authors:Mac Sweeney, A, Grosche, P, Ellis, D, Combrink, K, Erbel, P, Hughes, N, Sirockin, F, Melkko, S, Bernardi, A, Ramage, P, Jarousse, N, Altmann, E.
Deposit date:2014-05-09
Release date:2014-09-10
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery and structure-based optimization of adenain inhibitors.
Acs Med.Chem.Lett., 5, 2014
4PIE
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BU of 4pie by Molmil
Crystal structure of human adenovirus 2 protease a substrate based nitrile inhibitor
Descriptor: ACETATE ION, N-{(2S)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]acetyl}-L-phenylalanyl-N-[(2Z)-2-iminoethyl]glycinamide, Pre-protein VI, ...
Authors:Mac Sweeney, A, Grosche, P, Ellis, D, Combrink, C, Erbel, C, Hughes, N, Sirockin, F, Melkko, S, Bernardi, A, Ramage, P, Jarousse, N, Altmann, E.
Deposit date:2014-05-08
Release date:2014-09-10
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Discovery and structure-based optimization of adenain inhibitors.
Acs Med.Chem.Lett., 5, 2014
4PID
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BU of 4pid by Molmil
Crystal structure of human adenovirus 2 protease with a weak pyrimidine nitrile inhibitor
Descriptor: ACETATE ION, N-benzyl-2-[(Z)-iminomethyl]pyrimidine-5-carboxamide, Pre-protein VI, ...
Authors:Mac Sweeney, A, Grosche, P, Ellis, D, Combrink, K, Erbel, P, Hughes, N, Sirockin, F, Melkko, S, Bernardi, A, Ramage, P, Jarousse, N, Altmann, E.
Deposit date:2014-05-08
Release date:2014-09-10
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Discovery and structure-based optimization of adenain inhibitors.
Acs Med.Chem.Lett., 5, 2014
4PIQ
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BU of 4piq by Molmil
Crystal structure of human adenovirus 8 protease with a nitrile inhibitor
Descriptor: N-[(3,5-dichlorophenyl)acetyl]-L-threonyl-N-[(2Z)-2-iminoethyl]glycinamide, PVI, Protease
Authors:Mac Sweeney, A, Grosche, P, Ellis, D, Combrink, K, Erbel, P, Hughes, N, Sirockin, F, Melkko, S, Bernardi, A, Ramage, P, Jarousse, N, Altmann, E.
Deposit date:2014-05-09
Release date:2014-09-10
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Discovery and structure-based optimization of adenain inhibitors.
Acs Med.Chem.Lett., 5, 2014
1Q0Q
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BU of 1q0q by Molmil
Crystal structure of DXR in complex with the substrate 1-deoxy-D-xylulose-5-phosphate
Descriptor: 1-DEOXY-D-XYLULOSE-5-PHOSPHATE, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Mac Sweeney, A, Lange, R, D'Arcy, A, Douangamath, A, Surivet, J.-P, Oefner, C.
Deposit date:2003-07-17
Release date:2004-07-20
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The crystal structure of E.coli 1-deoxy-D-xylulose-5-phosphate reductoisomerase in a ternary complex with the antimalarial compound fosmidomycin and NADPH reveals a tight-binding closed enzyme conformation.
J.Mol.Biol., 345, 2005
1Q0L
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BU of 1q0l by Molmil
Crystal structure of DXR in complex with fosmidomycin
Descriptor: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, 3-[FORMYL(HYDROXY)AMINO]PROPYLPHOSPHONIC ACID, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Mac Sweeney, A, Lange, R, D'Arcy, A, Douangamath, A, Surivet, J.-P, Oefner, C.
Deposit date:2003-07-16
Release date:2004-07-20
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:The crystal structure of E.coli 1-deoxy-D-xylulose-5-phosphate reductoisomerase in a ternary complex with the antimalarial compound fosmidomycin and NADPH reveals a tight-binding closed enzyme conformation.
J.Mol.Biol., 345, 2005
1Q0H
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BU of 1q0h by Molmil
Crystal structure of selenomethionine-labelled DXR in complex with fosmidomycin
Descriptor: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, 3-[FORMYL(HYDROXY)AMINO]PROPYLPHOSPHONIC ACID, CITRIC ACID, ...
Authors:Mac Sweeney, A, Lange, R, D'Arcy, A, Douangamath, A, Surivet, J.-P, Oefner, C.
Deposit date:2003-07-16
Release date:2004-07-20
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The crystal structure of E.coli 1-deoxy-D-xylulose-5-phosphate reductoisomerase in a ternary complex with the antimalarial compound fosmidomycin and NADPH reveals a tight-binding closed enzyme conformation.
J.Mol.Biol., 345, 2005
3EDG
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BU of 3edg by Molmil
Crystal structure of bone morphogenetic protein 1 protease domain
Descriptor: ACETYL GROUP, Bone morphogenetic protein 1, ZINC ION
Authors:Mac Sweeney, A.
Deposit date:2008-09-03
Release date:2008-09-16
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:Structural basis for the substrate specificity of bone morphogenetic protein 1/tolloid-like metalloproteases
To be Published
3EDI
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BU of 3edi by Molmil
Crystal structure of tolloid-like protease 1 (TLL-1) protease domain
Descriptor: ACETYL GROUP, DIMETHYL SULFOXIDE, SULFATE ION, ...
Authors:Mac Sweeney, A.
Deposit date:2008-09-03
Release date:2008-09-16
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structural basis for the substrate specificity of bone morphogenetic protein 1/tolloid-like metalloproteases
To be Published
3EDH
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BU of 3edh by Molmil
Crystal structure of bone morphogenetic protein 1 protease domain in complex with partially bound DMSO
Descriptor: ACETYL GROUP, Bone morphogenetic protein 1, DIMETHYL SULFOXIDE, ...
Authors:Mac Sweeney, A.
Deposit date:2008-09-03
Release date:2008-09-16
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Structural basis for the substrate specificity of bone morphogenetic protein 1/tolloid-like metalloproteases
To be Published
1DLK
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BU of 1dlk by Molmil
CRYSTAL STRUCTURE ANALYSIS OF DELTA-CHYMOTRYPSIN BOUND TO A PEPTIDYL CHLOROMETHYL KETONE INHIBITOR
Descriptor: CHLORIDE ION, Thrombin heavy chain, Thrombin light chain, ...
Authors:Mac Sweeney, A, Birrane, G, Walsh, M.A, O'Connell, T, Malthouse, J.P.G.
Deposit date:1999-12-10
Release date:2000-05-03
Last modified:2018-09-12
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Crystal structure of delta-chymotrypsin bound to a peptidyl chloromethyl ketone inhibitor.
Acta Crystallogr.,Sect.D, 56, 2000
7PP1
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BU of 7pp1 by Molmil
Crystal structure of the P2Y12 receptor in complex with the inverse agonist selatogrel.
Descriptor: CHOLESTEROL, P2Y purinoceptor 12,Soluble cytochrome b562,P2Y purinoceptor 12, Selatogrel
Authors:Mac Sweeney, A, Tidten-Luksch, N.
Deposit date:2021-09-13
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.78 Å)
Cite:Inverse agonist efficacy of selatogrel blunts constitutive P2Y12 receptor signaling by inducing the inactive receptor conformation.
Biochem Pharmacol, 206, 2022
5NB7
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BU of 5nb7 by Molmil
Complement factor D
Descriptor: 1-[2-[(1~{R},3~{S},5~{R})-3-[(6-bromanylpyridin-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]indazole-3-carboxamide, Complement factor D, DIMETHYL SULFOXIDE
Authors:Mac Sweeney, A, Ostermann, N.
Deposit date:2017-03-01
Release date:2017-06-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
5NAR
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BU of 5nar by Molmil
Complement factor D in complex with the inhibitor (S)-pyrrolidine-1,2-dicarboxylic acid 1-[(1-carbamoyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide]
Descriptor: (2~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide, Complement factor D, SULFATE ION
Authors:Mac Sweeney, A, Ostermann, N.
Deposit date:2017-02-28
Release date:2017-06-28
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
5NAW
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BU of 5naw by Molmil
Complement factor D in complex with the inhibitor (1R,3S,5R)-2-Aza-bicyclo[3.1.0]hexane-2,3-dicarboxylic acid 2-[(1-carbamoyl-1H-indol-3-yl)-amide] 3-[(3-trifluoromethoxy-phenyl)-amide]
Descriptor: (1~{R},3~{S},5~{R})-~{N}2-(1-aminocarbonylindol-3-yl)-~{N}3-[3-(trifluoromethyloxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide, Complement factor D
Authors:Mac Sweeney, A, Ostermann, N.
Deposit date:2017-02-28
Release date:2017-06-28
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
5NBA
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BU of 5nba by Molmil
Complement factor D in complex with the inhibitor (2S,4R)-4-Fluoro-pyrrolidine-1,2-dicarboxylic acid 1-[(1-carbamoyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide]
Descriptor: (2~{S},4~{R})-~{N}1-(1-aminocarbonylindol-3-yl)-4-fluoranyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide, Complement factor D
Authors:Mac Sweeney, A, Ostermann, N.
Deposit date:2017-03-01
Release date:2017-06-28
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
5NB6
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BU of 5nb6 by Molmil
Complement factor D in complex with the inhibitor (2S,4S)-4-Amino-pyrrolidine-1,2-dicarboxylic acid 1-[(1-carbamoyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide]
Descriptor: (2~{S},4~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-4-azanyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide, Complement factor D
Authors:Mac Sweeney, A, Ostermann, N.
Deposit date:2017-03-01
Release date:2017-06-28
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
5NAT
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BU of 5nat by Molmil
Complement factor D in complex with the inhibitor (S)-Pyrrolidine-1,2-dicarboxylic acid 1-[(1-methyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide]
Descriptor: (2~{S})-~{N}1-(1-methylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide, Complement factor D, GLYCEROL
Authors:Mac Sweeney, A, Ostermann, N.
Deposit date:2017-02-28
Release date:2018-03-21
Last modified:2019-10-02
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J.Med.Chem., 60, 2017
5FCR
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BU of 5fcr by Molmil
MOUSE COMPLEMENT FACTOR D
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Complement factor D, DIMETHYL SULFOXIDE, ...
Authors:Mac Sweeney, A.
Deposit date:2015-12-15
Release date:2016-10-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016

 

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