4EZ5
 
 | | CDK6 (monomeric) in complex with inhibitor | | Descriptor: | Cyclin-dependent kinase 6, {5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone | | Authors: | Chopra, R, Xu, M. | | Deposit date: | 2012-05-02 | | Release date: | 2013-02-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors.
ACS Med Chem Lett, 3, 2012
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7XZW
 | | Crystal structure of Ricin A chain bound with (2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)-D-phenylalanine | | Descriptor: | (2R)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-phenyl-propanoic acid, Ricin A chain, SULFATE ION | | Authors: | Goto, M, Higashi, S, Ohba, T, Kawata, R, Nagatsu, K, Suzuki, S, Saito, R. | | Deposit date: | 2022-06-03 | | Release date: | 2022-12-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Conformational change in ricin toxin A-Chain: A critical factor for inhibitor binding to the secondary pocket.
Biochem.Biophys.Res.Commun., 627, 2022
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7XZU
 | | Crystal structure of Ricin A chain bound with (2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)-L-phenylalanine | | Descriptor: | (2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-phenyl-propanoic acid, Ricin A chain, SULFATE ION | | Authors: | Goto, M, Higashi, S, Ohba, T, Kawata, R, Nagatsu, K, Suzuki, S, Saito, R. | | Deposit date: | 2022-06-03 | | Release date: | 2022-12-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Conformational change in ricin toxin A-Chain: A critical factor for inhibitor binding to the secondary pocket.
Biochem.Biophys.Res.Commun., 627, 2022
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7Y02
 | | Crystal structure of Ricin A chain bound with (S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-3-(4-fluorophenyl)propanoic acid | | Descriptor: | (2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-(4-fluorophenyl)propanoic acid, Ricin A chain, SULFATE ION | | Authors: | Goto, M, Higashi, S, Ohba, T, Kawata, R, Nagatsu, K, Suzuki, S, Saito, R. | | Deposit date: | 2022-06-03 | | Release date: | 2022-12-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Conformational change in ricin toxin A-Chain: A critical factor for inhibitor binding to the secondary pocket.
Biochem.Biophys.Res.Commun., 627, 2022
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7Y05
 | | Crystal structure of Ricin A chain bound with (R)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-2-phenylacetic acid | | Descriptor: | (2R)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-2-phenyl-ethanoic acid, Ricin A chain, SULFATE ION | | Authors: | Goto, M, Higashi, S, Ohba, T, Kawata, R, Nagatsu, K, Suzuki, S, Saito, R. | | Deposit date: | 2022-06-03 | | Release date: | 2022-12-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Conformational change in ricin toxin A-Chain: A critical factor for inhibitor binding to the secondary pocket.
Biochem.Biophys.Res.Commun., 627, 2022
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7Y06
 | | Crystal structure of Ricin A chain bound with (S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-4-phenylbutanoic acid | | Descriptor: | (2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-4-phenyl-butanoic acid, Ricin A chain, SULFATE ION | | Authors: | Goto, M, Higashi, S, Ohba, T, Kawata, R, Nagatsu, K, Suzuki, S, Saito, R. | | Deposit date: | 2022-06-03 | | Release date: | 2022-12-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Conformational change in ricin toxin A-Chain: A critical factor for inhibitor binding to the secondary pocket.
Biochem.Biophys.Res.Commun., 627, 2022
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7Y03
 | | Crystal structure of Ricin A chain bound with (S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-2-phenylacetic acid | | Descriptor: | (2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-2-phenyl-ethanoic acid, Ricin A chain, SULFATE ION | | Authors: | Goto, M, Higashi, S, Ohba, T, Kawata, R, Nagatsu, K, Suzuki, S, Saito, R. | | Deposit date: | 2022-06-03 | | Release date: | 2022-12-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Conformational change in ricin toxin A-Chain: A critical factor for inhibitor binding to the secondary pocket.
Biochem.Biophys.Res.Commun., 627, 2022
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5CPP
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7Y07
 | | Crystal structure of Ricin A chain bound with (S)-2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-4-oxo-3,4-dihydropteridine-7-carboxamide | | Descriptor: | 2-azanyl-4-oxidanylidene-N-[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]-3H-pteridine-7-carboxamide, Ricin A chain, SULFATE ION | | Authors: | Goto, M, Higashi, S, Ohba, T, Kawata, R, Nagatsu, K, Suzuki, S, Saito, R. | | Deposit date: | 2022-06-03 | | Release date: | 2022-12-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Conformational change in ricin toxin A-Chain: A critical factor for inhibitor binding to the secondary pocket.
Biochem.Biophys.Res.Commun., 627, 2022
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7Y08
 | | Crystal structure of Ricin A chain bound with (2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)glycyl-L-phenylalanine | | Descriptor: | N-[(2-amino-4-oxo-1,4-dihydropteridin-7-yl)carbonyl]glycyl-L-phenylalanine, Ricin A chain, SULFATE ION | | Authors: | Goto, M, Higashi, S, Ohba, T, Kawata, R, Nagatsu, K, Suzuki, S, Saito, R. | | Deposit date: | 2022-06-03 | | Release date: | 2022-12-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Conformational change in ricin toxin A-Chain: A critical factor for inhibitor binding to the secondary pocket.
Biochem.Biophys.Res.Commun., 627, 2022
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4RJZ
 | | Crystal structure of ATU4361 sugar transporter from Agrobacterium fabrum C58, target EFI-510558, an open conformation | | Descriptor: | ABC transporter, substrate binding protein (Sugar), CHLORIDE ION, ... | | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Al Obaidi, N, Chamala, S, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Lafleur, J, Siedel, R.D, Hillerich, B, Love, J, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2014-10-11 | | Release date: | 2014-11-05 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Crystal Structure of Maltoside Transporter ATU4361 from Agrobacterium Fabrum, Target EFI-510558
To be Published
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5NCK
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4RUW
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5NHH
 | | Human Erk2 with an Erk1/2 inhibitor | | Descriptor: | 5-(2-methoxyethyl)-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | | Deposit date: | 2017-03-21 | | Release date: | 2017-04-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
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5NHO
 | | Human Erk2 with an Erk1/2 inhibitor | | Descriptor: | (6~{S})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | | Deposit date: | 2017-03-22 | | Release date: | 2017-04-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
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6TS9
 | | Crystal structure of GES-5 carbapenemase | | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, Beta-lactamase, ... | | Authors: | Maso, L, Tondi, D, Klein, R, Montanari, M, Bellio, C, Celenza, G, Brenk, R, Cendron, L. | | Deposit date: | 2019-12-20 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Targeting the Class A Carbapenemase GES-5 via Virtual Screening.
Biomolecules, 10, 2020
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8EDM
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4RK0
 | | Crystal structure of LacI family transcriptional regulator from Enterococcus faecalis V583, Target EFI-512923, with bound ribose | | Descriptor: | LacI family sugar-binding transcriptional regulator, alpha-D-ribofuranose | | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Al Obaidi, N, Chamala, S, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Lafleur, J, Siedel, R.D, Hillerich, B, Love, J, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2014-10-11 | | Release date: | 2014-10-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of LacI Transcriptional Regulator Ef_2962 from Enterococcus faecalis V583, Target EFI-512923
To be Published
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5UBK
 | | Inactive S1A/N269D-cpPvdQ mutant in complex with the pyoverdine precursor PVDIq reveals a specific binding pocket for the D-Tyr of this substrate | | Descriptor: | Acyl-homoserine lactone acylase PvdQ, N-[(1R)-1-{(6S)-6-[(2-amino-2-oxoethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl]-N~2~-tetradecanoyl-L-glutamine | | Authors: | Mascarenhas, R, Catlin, D, Wu, R, Clevenger, K, Fast, W, Liu, D. | | Deposit date: | 2016-12-20 | | Release date: | 2017-03-01 | | Last modified: | 2019-11-27 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Circular Permutation Reveals a Chromophore Precursor Binding Pocket of the Siderophore Tailoring Enzyme PvdQ
To Be Published
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5FZH
 | | Crystal structure of the catalytic domain of human JARID1B in complex with Maybridge fragment 4,5-dihydronaphtho(1,2-b)thiophene-2- carboxylicacid (N11181a) (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening) | | Descriptor: | (3R)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Nowak, R, Krojer, T, Johansson, C, Kupinska, K, Szykowska, A, Pearce, N, Talon, R, Collins, P, Gileadi, C, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | | Deposit date: | 2016-03-14 | | Release date: | 2016-05-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Maybridge Fragment 4,5-Dihydronaphtho(1,2-B)Thiophene-2-Carboxylicacid (N11181A) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening)
To be Published
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5EAP
 | | Crystal structure of human WDR5 in complex with compound 9e | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | DONG, A, DOMBROVSKI, L, SMIL, D, GETLIK, M, BOLSHAN, Y, WALKER, J.R, SENISTERRA, G, PODA, G, AL-AWAR, R, SCHAPIRA, M, VEDADI, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-10-16 | | Release date: | 2015-11-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Structure-Based Optimization of a Small Molecule Antagonist of the Interaction Between WD Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1).
J. Med. Chem., 59, 2016
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6TDO
 | | Crystal structure of the disulfide engineered HLA-A0201 molecule in complex with one GM dipeptide in the A pocket. | | Descriptor: | Beta-2-microglobulin, GLYCEROL, GLYCINE, ... | | Authors: | Anjanappa, R, Garcia Alai, M, Springer, S, Meijers, R. | | Deposit date: | 2019-11-09 | | Release date: | 2020-03-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structures of peptide-free and partially loaded MHC class I molecules reveal mechanisms of peptide selection.
Nat Commun, 11, 2020
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6TDQ
 | | Crystal structure of the disulfide engineered HLA-A0201 molecule in complex with one GM dipeptide in the A pocket and one GM dipeptide in the F pocket. | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, CHLORIDE ION, ... | | Authors: | Anjanappa, R, Garcia Alai, M, Springer, S, Meijers, R. | | Deposit date: | 2019-11-10 | | Release date: | 2020-03-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structures of peptide-free and partially loaded MHC class I molecules reveal mechanisms of peptide selection.
Nat Commun, 11, 2020
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4RXT
 | | Crystal structure of carbohydrate transporter solute binding protein Arad_9553 from Agrobacterium Radiobacter, Target EFI-511541, in complex with D-arabinose | | Descriptor: | Sugar ABC transporter, alpha-L-arabinopyranose | | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Al Obaidi, N, Morisco, L.L, Wasserman, S.R, Chamala, S, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Lafleur, J, Hillerich, B, Siedel, R.D, Love, J, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2014-12-11 | | Release date: | 2014-12-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Crystal Structure of Sugar Binding Transporter Arad_9553 from Agrobacterium Radiobacter, Target Efi-511541
To be Published
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5FZ9
 | | Crystal structure of the catalytic domain of human JARID1B in complex with Maybridge fragment thieno(3,2-b)thiophene-5-carboxylic acid (N06263b) (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening) | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Nowak, R, Krojer, T, Johansson, C, Kupinska, K, Szykowska, A, Pearce, N, Talon, R, Collins, P, Gileadi, C, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | | Deposit date: | 2016-03-12 | | Release date: | 2016-03-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Maybridge Fragment Thieno(3,2-B)Thiophene -5-Carboxylic Acid (N06263B) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening)
To be Published
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