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6I7N
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BU of 6i7n by Molmil
Trypanothione Reductase from Leismania infantum in complex with TRL156
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, SULFATE ION, ...
Authors:Carriles, A.A, Hermoso, J.A.
Deposit date:2018-11-16
Release date:2019-05-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Pyrrolopyrimidine vs Imidazole-Phenyl-Thiazole Scaffolds in Nonpeptidic Dimerization Inhibitors of Leishmania infantum Trypanothione Reductase.
Acs Infect Dis., 5, 2019
5RKE
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BU of 5rke by Molmil
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z906021418
Descriptor: 5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide, PH-interacting protein
Authors:Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C.
Deposit date:2020-06-02
Release date:2020-06-17
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.291 Å)
Cite:PanDDA analysis group deposition of ground-state model
To Be Published
7H1I
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BU of 7h1i by Molmil
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z336080990
Descriptor: DIMETHYL SULFOXIDE, N-(propan-2-yl)-1H-benzimidazol-2-amine, Serine protease NS3, ...
Authors:Ni, X, Godoy, A.S, Marples, P.G, Fairhead, M, Balcomb, B.H, Tomlinson, C.W.E, Koekemoer, L, Aschenbrenner, J.C, Lithgo, R.M, Thompson, W, Wild, C, Williams, E.P, Winokan, M, Chandran, A.V, Fearon, D, Walsh, M.A, von Delft, F.
Deposit date:2024-04-03
Release date:2024-05-08
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.414 Å)
Cite:PanDDA analysis group deposition of ZIKV NS2B-NS3 protease
To Be Published
7H1W
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PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z270834034
Descriptor: (2R)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)propan-1-amine, DIMETHYL SULFOXIDE, Serine protease NS3, ...
Authors:Ni, X, Godoy, A.S, Marples, P.G, Fairhead, M, Balcomb, B.H, Tomlinson, C.W.E, Koekemoer, L, Aschenbrenner, J.C, Lithgo, R.M, Thompson, W, Wild, C, Williams, E.P, Winokan, M, Chandran, A.V, Fearon, D, Walsh, M.A, von Delft, F.
Deposit date:2024-04-03
Release date:2024-05-08
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.396 Å)
Cite:PanDDA analysis group deposition of ZIKV NS2B-NS3 protease
To Be Published
7G9K
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BU of 7g9k by Molmil
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z1262246195
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3,3,3-tris(fluoranyl)-1-piperazin-1-yl-propan-1-one, ...
Authors:Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F.
Deposit date:2023-07-03
Release date:2023-07-26
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.551 Å)
Cite:PanDDA analysis group deposition
To Be Published
7G9Z
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PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z1216822028
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 2-(propan-2-yl)-1H-pyrrolo[3,2-b]pyridine, ...
Authors:Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F.
Deposit date:2023-07-03
Release date:2023-07-26
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.622 Å)
Cite:PanDDA analysis group deposition
To Be Published
5SDK
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BU of 5sdk by Molmil
PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z416341642
Descriptor: (2S)-N,2-dimethyl-N-(propan-2-yl)morpholine-4-sulfonamide, Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION
Authors:Tham, C.T, Coker, J.A, Krojer, T, Foster, W.R, Koekemoer, L, Douangamath, A, Talon, R, Fearon, D, von Delft, F, Yue, W.W, Bountra, C, Bezerra, G.A.
Deposit date:2022-01-20
Release date:2022-02-09
Method:X-RAY DIFFRACTION (1.977 Å)
Cite:PanDDA analysis group deposition
To Be Published
5QI7
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BU of 5qi7 by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000506a
Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 14, ...
Authors:Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J.
Deposit date:2018-05-21
Release date:2019-04-10
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QJ7
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BU of 5qj7 by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z32327641
Descriptor: 1,2-ETHANEDIOL, ADP-sugar pyrophosphatase, CHLORIDE ION, ...
Authors:Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F.
Deposit date:2018-10-31
Release date:2018-12-19
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QJO
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BU of 5qjo by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z57292369
Descriptor: 1,2-ETHANEDIOL, 2-methyl-N-(2-methyl-2H-tetrazol-5-yl)propanamide, ADP-sugar pyrophosphatase, ...
Authors:Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F.
Deposit date:2018-10-31
Release date:2018-12-19
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QI0
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BU of 5qi0 by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000352a
Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 14, ...
Authors:Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J.
Deposit date:2018-05-21
Release date:2019-04-10
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
3BF1
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BU of 3bf1 by Molmil
Type III pantothenate kinase from Thermotoga maritima complexed with pantothenate and ADP
Descriptor: ADENOSINE-5'-DIPHOSPHATE, PANTOTHENOIC ACID, Type III pantothenate kinase
Authors:Yang, K, Huerta, C, Strauss, E, Zhang, H.
Deposit date:2007-11-20
Release date:2008-06-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural basis for substrate binding and the catalytic mechanism of type III pantothenate kinase.
Biochemistry, 47, 2008
3UY4
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BU of 3uy4 by Molmil
Crystal Structure of Pantoate--Beta-Alanine Ligase from Campylobacter jejuni complexed with AMP and vitamin B5
Descriptor: ADENOSINE MONOPHOSPHATE, GLYCEROL, PANTOTHENOIC ACID, ...
Authors:Kim, Y, Zhou, M, Kwon, K, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2011-12-05
Release date:2011-12-28
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.851 Å)
Cite:Crystal Structure of Pantoate--Beta-Alanine Ligase from Campylobacter jejuni complexed with AMP and vitamin B5
To be Published
5QRH
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BU of 5qrh by Molmil
PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z32327641
Descriptor: CADMIUM ION, T-box transcription factor T, [4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone
Authors:Newman, J.A, Gavard, A.E, Fernandez-Cid, A, Sherestha, L, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2019-05-25
Release date:2019-07-10
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:PanDDA analysis group deposition
To Be Published
5QS7
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BU of 5qs7 by Molmil
PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z32327641
Descriptor: T-box transcription factor T, [4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone
Authors:Newman, J.A, Gavard, A.E, Sherestha, L, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2019-05-25
Release date:2019-08-21
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:PanDDA analysis group deposition
To Be Published
3UNV
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BU of 3unv by Molmil
Pantoea agglomerans Phenylalanine Aminomutase
Descriptor: (3S)-3-amino-3-phenylpropanoic acid, 1,2-ETHANEDIOL, AdmH, ...
Authors:Geiger, J, Strom, S.
Deposit date:2011-11-16
Release date:2012-02-22
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Insights into the mechanistic pathway of the Pantoea agglomerans phenylalanine aminomutase.
Angew.Chem.Int.Ed.Engl., 51, 2012
7T1I
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BU of 7t1i by Molmil
Crystal structure of CAB1 Pantothenate Kinase from Saccharomyces cerevisiae in complex with compound YU385597
Descriptor: (8S)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(piperidin-1-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ...
Authors:Gihaz, S, Ben Mamoun, C.
Deposit date:2021-12-02
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:High-resolution crystal structure and chemical screening reveal pantothenate kinase as a new target for antifungal development.
Structure, 30, 2022
7GTT
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BU of 7gtt by Molmil
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000148a
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-(3,4-dihydroquinoline-1(2H)-carbothioyl)propanamide, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Ginn, H.M, Keedy, D.A.
Deposit date:2024-01-03
Release date:2024-01-24
Last modified:2024-04-24
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
5Q20
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BU of 5q20 by Molmil
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A in complex with FMOPL000524a
Descriptor: 1-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-3-phenyl-urea, DNA cross-link repair 1A protein, MALONATE ION, ...
Authors:Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2017-05-15
Release date:2018-08-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:PanDDA analysis group deposition
To Be Published
6CKW
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BU of 6ckw by Molmil
Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-((7-(((S)-2-amino-2-(2-methoxyphenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)-3-(3-chlorophenyl)propanenitrile
Descriptor: (3R)-3-[(7-{[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-3-(3-chlorophenyl)propanenitrile, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ...
Authors:Mamo, M, Appleton, B.A.
Deposit date:2018-03-01
Release date:2018-04-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
6CHM
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BU of 6chm by Molmil
Phosphopantetheine adenylyltransferase (CoaD) in complex with N-(2-(5-methoxy-1H-indol-3-yl)ethyl)pivalamide
Descriptor: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,2-dimethylpropanamide, Phosphopantetheine adenylyltransferase, SULFATE ION
Authors:Mamo, M, Appleton, B.A.
Deposit date:2018-02-22
Release date:2018-04-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
6CHL
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BU of 6chl by Molmil
Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile
Descriptor: (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ...
Authors:Mamo, M, Appleton, B.A.
Deposit date:2018-02-22
Release date:2018-04-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
7GSQ
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BU of 7gsq by Molmil
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000149a
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-[(4-chlorophenyl)methyl]methanesulfonamide, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Ginn, H.M, Keedy, D.A.
Deposit date:2024-01-03
Release date:2024-01-24
Last modified:2024-04-24
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
7GTD
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BU of 7gtd by Molmil
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000110a
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-[2-(4-chlorophenyl)ethyl]hydrazinecarbothioamide, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Ginn, H.M, Keedy, D.A.
Deposit date:2024-01-03
Release date:2024-01-24
Last modified:2024-04-24
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
7GSU
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BU of 7gsu by Molmil
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000382a
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[(morpholin-4-yl)methyl]phenol, Tyrosine-protein phosphatase non-receptor type 1
Authors:Mehlman, T, Ginn, H.M, Keedy, D.A.
Deposit date:2024-01-03
Release date:2024-01-24
Last modified:2024-04-24
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024

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数据于2024-06-19公开中

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