6UFA
| S4 symmetric peptide design number 1, Tim zinc-bound form | Descriptor: | S4-1, Tim, Zinc-bound form, ... | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | Deposit date: | 2019-09-24 | Release date: | 2020-12-02 | Method: | X-RAY DIFFRACTION (0.77 Å) | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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6UG2
| C2 symmetric peptide design number 1, Zappy, crystal form 2 | Descriptor: | C2-1, Zappy, crystal form 2, ... | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | Deposit date: | 2019-09-25 | Release date: | 2020-12-02 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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6UF4
| S2 symmetric peptide design number 4 crystal form 2, Pugsley | Descriptor: | S2-4, Pusgley crystal form 2 | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | Deposit date: | 2019-09-23 | Release date: | 2020-12-02 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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6UF9
| S4 symmetric peptide design number 1, Tim apo form | Descriptor: | S4-1, Tim apo-form, SULFATE ION | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | Deposit date: | 2019-09-24 | Release date: | 2020-12-02 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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6UG6
| C3 symmetric peptide design number 1, Sporty, crystal form 2 | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, C3-1, ... | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | Deposit date: | 2019-09-25 | Release date: | 2020-12-02 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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6UGB
| C3 symmetric peptide design number 2, Baby Basil | Descriptor: | C3 symmetric peptide design number 2, Baby Basil, CHLORIDE ION, ... | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | Deposit date: | 2019-09-26 | Release date: | 2020-12-02 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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6UDW
| S2 symmetric peptide design number 3 crystal form 2, Lurch | Descriptor: | S2-3, Lurch crystal form 2 | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | Deposit date: | 2019-09-19 | Release date: | 2020-09-23 | Last modified: | 2020-12-02 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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6UF7
| S2 symmetric peptide design number 5, Uncle Fester | Descriptor: | S2-5, Uncle Fester | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | Deposit date: | 2019-09-23 | Release date: | 2020-12-02 | Method: | X-RAY DIFFRACTION (0.8 Å) | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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6UF8
| S2 symmetric peptide design number 6, London Bridge | Descriptor: | S2-6, London Bridge | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | Deposit date: | 2019-09-23 | Release date: | 2020-12-02 | Method: | X-RAY DIFFRACTION (0.8 Å) | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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6UFU
| C2 symmetric peptide design number 1, Zappy, crystal form 1 | Descriptor: | C2-1, Zappy, crystal form 1 | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | Deposit date: | 2019-09-25 | Release date: | 2020-12-02 | Method: | X-RAY DIFFRACTION (1.101 Å) | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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6UG3
| C3 symmetric peptide design number 1, Sporty, crystal form 1 | Descriptor: | C3-1, Sporty, crystal form 1, ... | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | Deposit date: | 2019-09-25 | Release date: | 2020-12-02 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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6UGC
| C3 symmetric peptide design number 3 | Descriptor: | C3-3 cyclic peptide design, CADMIUM ION, SODIUM ION | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | Deposit date: | 2019-09-26 | Release date: | 2020-12-02 | Method: | X-RAY DIFFRACTION (0.9 Å) | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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6UDR
| S2 symmetric peptide design number 3 crystal form 1, Lurch | Descriptor: | S2-3, Lurch crystal form 1 | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | Deposit date: | 2019-09-19 | Release date: | 2020-09-23 | Last modified: | 2020-12-02 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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6UCX
| S2 symmetric peptide design number 1, Wednesday | Descriptor: | S2-1, Wednesday, trifluoroacetic acid | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | Deposit date: | 2019-09-18 | Release date: | 2020-09-23 | Last modified: | 2021-07-28 | Method: | X-RAY DIFFRACTION (0.85 Å) | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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6UDZ
| S2 symmetric peptide design number 4 crystal form 1, Pugsley | Descriptor: | S2-4, Pusgley crystal form 1, trifluoroacetic acid | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | Deposit date: | 2019-09-20 | Release date: | 2020-09-23 | Last modified: | 2020-12-02 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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6UD9
| S2 symmetric peptide design number 2, Morticia | Descriptor: | S2-2, Morticia | Authors: | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | Deposit date: | 2019-09-19 | Release date: | 2020-09-23 | Last modified: | 2020-12-02 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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6I29
| X-ray structure of the p53-MDM2 inhibitor NMI801 bound to HDM2 at 2.1A resolution | Descriptor: | 6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]pyridin-3-yl]-1~{H}-indole-2-carboxamide, Human E3 Ubiquitin-Protein Ligase MDM2 | Authors: | Kallen, J. | Deposit date: | 2018-11-01 | Release date: | 2019-11-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | p53 dynamics vary between tissues and are linked with radiation sensitivity To be published
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4WZV
| Crystal structure of a hydroxamate based inhibitor EN140 in complex with the MMP-9 catalytic domain | Descriptor: | (2R)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-hydroxy-2-{[(4'-methoxybiphenyl-4-yl)sulfonyl](propan-2-yloxy)amino}butanamide, 1,2-ETHANEDIOL, AZIDE ION, ... | Authors: | Stura, E.A, Vera, L, Cassar-Lajeunesse, E, Nuti, E, Dive, V, Rossello, A. | Deposit date: | 2014-11-20 | Release date: | 2015-08-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | N-O-Isopropyl Sulfonamido-Based Hydroxamates as Matrix Metalloproteinase Inhibitors: Hit Selection and in Vivo Antiangiogenic Activity. J.Med.Chem., 58, 2015
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4XCT
| Crystal structure of a hydroxamate based inhibitor ARP101 (EN73) in complex with the MMP-9 catalytic domain. | Descriptor: | (2S,3S)-butane-2,3-diol, (2~{R})-3-methyl-~{N}-oxidanylidene-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxy-amino]butanamide, 1,2-ETHANEDIOL, ... | Authors: | Stura, E.A, Tepshi, L, Nuti, E, Dive, V, Cassar-Lajeunesse, E, Vera, L, Rossello, A. | Deposit date: | 2014-12-18 | Release date: | 2015-04-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | N-O-Isopropyl Sulfonamido-Based Hydroxamates as Matrix Metalloproteinase Inhibitors: Hit Selection and in Vivo Antiangiogenic Activity. J.Med.Chem., 58, 2015
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5UFP
| Crystal structure of PT2399 bound to HIF2a-B*:ARNT-B* complex | Descriptor: | 3-({(1S)-7-[(difluoromethyl)sulfonyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl}oxy)-5-fluorobenzonitrile, Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1 | Authors: | Du, X. | Deposit date: | 2017-01-05 | Release date: | 2017-01-25 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | On-target efficacy of a HIF-2 alpha antagonist in preclinical kidney cancer models. Nature, 539, 2016
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6QU3
| Crystal Structure of Phosphofructokinase from Trypanosoma brucei in complex with an allosteric inhibitor ctcb360 | Descriptor: | 1-[(3,4-dichlorophenyl)methyl]-7~{H}-pyrrolo[3,2-c]pyridin-4-one, ATP-dependent 6-phosphofructokinase, CITRIC ACID, ... | Authors: | McNae, I.W, Dornan, J, Walkinshaw, M.D. | Deposit date: | 2019-02-26 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Fast acting allosteric phosphofructokinase inhibitors block trypanosome glycolysis and cure acute African trypanosomiasis in mice. Nat Commun, 12, 2021
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6QU4
| Crystal Structure of Phosphofructokinase from Trypanosoma brucei in complex with an allosteric inhibitor ctcb405 | Descriptor: | 1-[(3,4-dichlorophenyl)methyl]-5-[2-(dimethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one, ATP-dependent 6-phosphofructokinase, CITRIC ACID, ... | Authors: | McNae, I.W, Dornan, J, Walkinshaw, M.D. | Deposit date: | 2019-02-26 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Fast acting allosteric phosphofructokinase inhibitors block trypanosome glycolysis and cure acute African trypanosomiasis in mice. Nat Commun, 12, 2021
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6QU5
| Crystal Structure of Phosphofructokinase from Trypanosoma brucei in complex with an allosteric inhibitor ctcb12 | Descriptor: | 1-[(3,4-dichlorophenyl)methyl]imidazole, ATP-dependent 6-phosphofructokinase, CITRIC ACID, ... | Authors: | McNae, I.W, Dornan, J, Walkinshaw, M.D. | Deposit date: | 2019-02-26 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Fast acting allosteric phosphofructokinase inhibitors block trypanosome glycolysis and cure acute African trypanosomiasis in mice. Nat Commun, 12, 2021
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3BJW
| Crystal Structure of ecarpholin S complexed with suramin | Descriptor: | 8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFON IC ACID, Phospholipase A2 | Authors: | Zhou, X, Sivaraman, J. | Deposit date: | 2007-12-04 | Release date: | 2007-12-18 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural Characterization of Myotoxic Ecarpholin S from Echis carinatus Venom Biophys.J., 95, 2008
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4PME
| Human transthyretin (TTR) complexed with ferulic acid and curcumin. | Descriptor: | (1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one, 1,2-ETHANEDIOL, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID, ... | Authors: | Stura, E.A, Ciccone, L. | Deposit date: | 2014-05-21 | Release date: | 2014-10-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.264 Å) | Cite: | Transthyretin complexes with curcumin and bromo-estradiol: evaluation of solubilizing multicomponent mixtures. N Biotechnol, 32, 2014
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