8EYD
 
 | | Plasmodium falciparum M1 in complex with inhibitor 15ah | | Descriptor: | GLYCEROL, M1 family aminopeptidase, N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-(4-fluorophenyl)glycinamide, ... | | Authors: | Calic, P.P.S, McGowan, S, Webb, C.T. | | Deposit date: | 2022-10-26 | | Release date: | 2023-01-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structure-based development of potent Plasmodium falciparum M1 and M17 aminopeptidase selective and dual inhibitors via S1'-region optimisation.
Eur.J.Med.Chem., 248, 2022
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8EWZ
 | | Plasmodium falciparum M1 in complex with inhibitor 9c | | Descriptor: | (2R)-2-(cyclopentylcarbamamido)-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Calic, P.P.S, McGowan, S, Webb, C.T. | | Deposit date: | 2022-10-24 | | Release date: | 2023-01-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure-based development of potent Plasmodium falciparum M1 and M17 aminopeptidase selective and dual inhibitors via S1'-region optimisation.
Eur.J.Med.Chem., 248, 2022
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8EYF
 | | Plasmodium falciparum M1 in complex with inhibitor 15aa | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, M1 family aminopeptidase, ... | | Authors: | Calic, P.P.S, McGowan, S, Webb, C.T. | | Deposit date: | 2022-10-26 | | Release date: | 2023-01-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based development of potent Plasmodium falciparum M1 and M17 aminopeptidase selective and dual inhibitors via S1'-region optimisation.
Eur.J.Med.Chem., 248, 2022
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8EZ2
 | | Plasmodium falciparum M1 in complex with inhibitor 15ag | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, M1 family aminopeptidase, ... | | Authors: | Calic, P.P.S, McGowan, S, Webb, C.T. | | Deposit date: | 2022-10-31 | | Release date: | 2023-01-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structure-based development of potent Plasmodium falciparum M1 and M17 aminopeptidase selective and dual inhibitors via S1'-region optimisation.
Eur.J.Med.Chem., 248, 2022
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7OYG
 | | Dimeric form of SARS-CoV-2 RNA-dependent RNA polymerase | | Descriptor: | RNA (5'-R(P*CP*UP*AP*CP*GP*CP*AP*GP*UP*G)-3'), RNA (5'-R(P*UP*GP*CP*AP*CP*UP*GP*CP*GP*UP*AP*G)-3'), SARS-CoV-2 RNA-dependent RNA polymerase (nsp12), ... | | Authors: | Jochheim, F.A, Tegunov, D, Hillen, H.S, Schmitzova, J, Kokic, G, Dienemann, C, Cramer, P. | | Deposit date: | 2021-06-24 | | Release date: | 2021-08-25 | | Last modified: | 2021-09-01 | | Method: | ELECTRON MICROSCOPY (5.5 Å) | | Cite: | The structure of a dimeric form of SARS-CoV-2 polymerase
Communications Biology, 4, 2021
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4TUU
 | | Isolated p110a subunit of PI3Ka provides a platform for structure-based drug design | | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Chen, P, Deng, Y.-L, Bergqvist, S, Falk, M, Liu, W, Timofeevski, S. | | Deposit date: | 2014-06-24 | | Release date: | 2014-08-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Engineering of an isolated p110 alpha subunit of PI3K alpha permits crystallization and provides a platform for structure-based drug design.
Protein Sci., 23, 2014
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2XZT
 | | Caspase-3 in Complex with DARPin-3.4_I78S | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, CASPASE-3, DARPIN-3.4_I78S | | Authors: | Barandun, J, Schroeder, T, Mittl, P, Grutter, M.G. | | Deposit date: | 2010-11-29 | | Release date: | 2011-12-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Caspase-3 in Complex with Darpin-3.4_I78S
To be Published
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4TVW
 | | Resorufin ligase with bound resorufin-AMP analog | | Descriptor: | 5'-O-{[5-(7-hydroxy-3-oxo-3H-phenoxazin-2-yl)pentanoyl]sulfamoyl}adenosine, Lipoate-protein ligase A | | Authors: | Goldman, P.J, Drennan, C.L. | | Deposit date: | 2014-06-28 | | Release date: | 2014-10-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3.505 Å) | | Cite: | Computational design of a red fluorophore ligase for site-specific protein labeling in living cells.
Proc.Natl.Acad.Sci.USA, 111, 2014
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7OX8
 | | Target-bound SpCas9 complex with TRAC full RNA guide | | Descriptor: | CRISPR-associated endonuclease Cas9/Csn1, MAGNESIUM ION, POTASSIUM ION, ... | | Authors: | Donohoue, P, Pacesa, M, Lau, E, Vidal, B, Irby, M.J, Nyer, D.B, Rotstein, T, Banh, L, Toh, M.T, Gibson, J, Kohrs, B, Baek, K, Owen, A.L.G, Slorach, E.M, van Overbeek, M, Fuller, C.K, May, A.P, Jinek, M, Cameron, P. | | Deposit date: | 2021-06-22 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Conformational control of Cas9 by CRISPR hybrid RNA-DNA guides mitigates off-target activity in T cells.
Mol.Cell, 81, 2021
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7OXA
 | | Target-bound SpCas9 complex with AAVS1 chimeric RNA-DNA guide | | Descriptor: | AAVS1 non-target DNA strand, AAVS1 target DNA strand, CRISPR-associated endonuclease Cas9/Csn1, ... | | Authors: | Donohoue, P, Pacesa, M, Lau, E, Vidal, B, Irby, M.J, Nyer, D.B, Rotstein, T, Banh, L, Toh, M.T, Gibson, J, Kohrs, B, Baek, K, Owen, A.L.G, Slorach, E.M, van Overbeek, M, Fuller, C.K, May, A.P, Jinek, M, Cameron, P. | | Deposit date: | 2021-06-22 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Conformational control of Cas9 by CRISPR hybrid RNA-DNA guides mitigates off-target activity in T cells.
Mol.Cell, 81, 2021
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7OX7
 | | Target-bound SpCas9 complex with TRAC chimeric RNA-DNA guide | | Descriptor: | CRISPR-associated endonuclease Cas9/Csn1, MAGNESIUM ION, POTASSIUM ION, ... | | Authors: | Donohoue, P, Pacesa, M, Lau, E, Vidal, B, Irby, M.J, Nyer, D.B, Rotstein, T, Banh, L, Toh, M.T, Gibson, J, Kohrs, B, Baek, K, Owen, A.L.G, Slorach, E.M, van Overbeek, M, Fuller, C.K, May, A.P, Jinek, M, Cameron, P. | | Deposit date: | 2021-06-22 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Conformational control of Cas9 by CRISPR hybrid RNA-DNA guides mitigates off-target activity in T cells.
Mol.Cell, 81, 2021
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7OX9
 | | Target-bound SpCas9 complex with AAVS1 all-RNA guide | | Descriptor: | AAVS1 non-target DNA strand, AAVS1 target DNA strand, CRISPR-associated endonuclease Cas9/Csn1, ... | | Authors: | Pacesa, M, Donohoue, P, May, A.P, Jinek, M, Cameron, P. | | Deposit date: | 2021-06-22 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Conformational control of Cas9 by CRISPR hybrid RNA-DNA guides mitigates off-target activity in T cells.
Mol.Cell, 81, 2021
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7OOP
 | | Pol II-CSB-CSA-DDB1-UVSSA-PAF-SPT6 (Structure 3) | | Descriptor: | DNA damage-binding protein 1, DNA excision repair protein ERCC-6, DNA excision repair protein ERCC-8, ... | | Authors: | Kokic, G, Cramer, P. | | Deposit date: | 2021-05-28 | | Release date: | 2021-10-06 | | Last modified: | 2021-10-27 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structural basis of human transcription-DNA repair coupling.
Nature, 598, 2021
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4U0J
 | | Crystal structure of Mycobacterium tuberculosis enoyl reductase (INHA) complexed with 1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE, refined with new ligand restraints | | Descriptor: | (3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | He, X, Alian, A, Stroud, R.M, Ortiz de Montellano, P.R. | | Deposit date: | 2014-07-11 | | Release date: | 2014-07-30 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Pyrrolidine carboxamides as a novel class of inhibitors of enoyl acyl carrier protein reductase from Mycobacterium tuberculosis
J. Med. Chem., 2006
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4U0K
 | | Crystal structure of Mycobacterium tuberculosis enoyl reductase complexed with N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide | | Descriptor: | (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | He, X, Alian, A, Stroud, R.M, Ortiz de Montellano, P.R. | | Deposit date: | 2014-07-11 | | Release date: | 2014-07-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Pyrrolidine carboxamides as a novel class of inhibitors of enoyl acyl carrier protein reductase from Mycobacterium tuberculosis
J. Med. Chem., 2006
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4U3V
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7OO3
 | | Pol II-CSB-CSA-DDB1-UVSSA (Structure1) | | Descriptor: | CSB element, DNA damage-binding protein 1, DNA excision repair protein ERCC-6, ... | | Authors: | Kokic, G, Cramer, P. | | Deposit date: | 2021-05-26 | | Release date: | 2021-10-06 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structural basis of human transcription-DNA repair coupling.
Nature, 598, 2021
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4U44
 | | MAP4K4 in complex with inhibitor (compound 16) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-phenyl-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine, Mitogen-activated protein kinase kinase kinase kinase 4, ... | | Authors: | Harris, S.F, Wu, P, Coons, M. | | Deposit date: | 2014-07-23 | | Release date: | 2014-09-03 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Fragment-based identification and optimization of a class of potent pyrrolo[2,1-f][1,2,4]triazine MAP4K4 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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7OPD
 | | Pol II-CSB-CRL4CSA-UVSSA-SPT6-PAF (Structure 5) | | Descriptor: | Cullin-4A, DNA damage-binding protein 1, DNA excision repair protein ERCC-6, ... | | Authors: | Kokic, G, Cramer, P. | | Deposit date: | 2021-05-31 | | Release date: | 2021-10-06 | | Last modified: | 2021-10-27 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural basis of human transcription-DNA repair coupling.
Nature, 598, 2021
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7OOB
 | | Pol II-CSB-CSA-DDB1-UVSSA-ADPBeF3 (Structure2) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, DNA damage-binding protein 1, ... | | Authors: | Kokic, G, Cramer, P. | | Deposit date: | 2021-05-27 | | Release date: | 2021-10-13 | | Last modified: | 2021-10-27 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Structural basis of human transcription-DNA repair coupling.
Nature, 598, 2021
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7OPC
 | | Pol II-CSB-CRL4CSA-UVSSA-SPT6-PAF (Structure 4) | | Descriptor: | Cullin-4A, DNA damage-binding protein 1, DNA excision repair protein ERCC-6, ... | | Authors: | Kokic, G, Cramer, P. | | Deposit date: | 2021-05-31 | | Release date: | 2021-10-13 | | Last modified: | 2021-10-27 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural basis of human transcription-DNA repair coupling.
Nature, 598, 2021
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4UBH
 | | Resting state of rat cysteine dioxygenase Y157F variant | | Descriptor: | CHLORIDE ION, Cysteine dioxygenase type 1, FE (II) ION, ... | | Authors: | Tchesnokov, E.P, Fellner, M, Jameson, G.N.L, Wilbanks, S.M. | | Deposit date: | 2014-08-13 | | Release date: | 2015-02-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Crystal structure of cysteine dioxygenase mutant
To be published
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4UC0
 | | Crystal Structure Of a purine nucleoside phosphorylase (PSI-NYSGRC-029736) from Agrobacterium vitis | | Descriptor: | HYPOXANTHINE, Purine nucleoside phosphorylase | | Authors: | Cameron, S.A, Sampathkumar, P, Ramagopal, U.A, Attonito, J, Ahmed, M, Bhosle, R, Bonanno, J, Chamala, S, Chowdhury, S, Glenn, A.S, Hammonds, J, Hillerich, B, Love, J.D, Seidel, R, Stead, M, Toro, R, Wasserman, S.R, Schramm, V.L, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2014-08-13 | | Release date: | 2014-10-08 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structure Of a purine nucleoside phosphorylase (PSI-NYSGRC-029736) from Agrobacterium vitis
To be published
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4U43
 | | MAP4K4 in complex with inhibitor (compound 6) | | Descriptor: | Mitogen-activated protein kinase kinase kinase kinase 4, N-(pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine | | Authors: | Harris, S.F, Wu, P, Coons, M. | | Deposit date: | 2014-07-23 | | Release date: | 2014-09-03 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Fragment-based identification and optimization of a class of potent pyrrolo[2,1-f][1,2,4]triazine MAP4K4 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4U49
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