2CJF
| TYPE II DEHYDROQUINASE INHIBITOR COMPLEX | Descriptor: | (1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYCLOHEX-2-ENE-1-CARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-DEHYDROQUINATE DEHYDRATASE, ... | Authors: | Payne, R.J, Riboldi-Tunnicliffe, A, Abell, A.D, Lapthorn, A.J, Abell, C. | Deposit date: | 2006-03-31 | Release date: | 2007-04-10 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design, synthesis, and structural studies on potent biaryl inhibitors of type II dehydroquinases. Chemmedchem, 2, 2007
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2MPM
| Structural Basis of Receptor Sulfotyrosine Recognition by a CC Chemokine: the N-terminal Region of CCR3 Bound to CCL11/Eotaxin-1 | Descriptor: | CCR3, Eotaxin | Authors: | Millard, C.J, Ludeman, J.P, Canals, M, Bridgford, J.L, Hinds, M.G, Clayton, D.J, Christopoulos, A, Payne, R.J, Stone, M.J. | Deposit date: | 2014-05-26 | Release date: | 2014-12-10 | Method: | SOLUTION NMR | Cite: | Structural Basis of Receptor Sulfotyrosine Recognition by a CC Chemokine: The N-Terminal Region of CCR3 Bound to CCL11/Eotaxin-1. Structure, 22, 2014
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3ST6
| Structure of a M. tuberculosis Synthase, MbtI, in Complex with an Isochorismate Analogue Inhibitor | Descriptor: | 3-[(1-carboxyethenyl)oxy]-2-hydroxybenzoic acid, Isochorismate synthase/isochorismate-pyruvate lyase mbtI | Authors: | Chi, G, Bulloch, E.M.M, Manos-Turvey, A, Payne, R.J, Lott, J.S, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2011-07-08 | Release date: | 2012-05-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Implications of binding mode and active site flexibility for inhibitor potency against the salicylate synthase from Mycobacterium tuberculosis Biochemistry, 51, 2012
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3VEH
| Structure of a M. tuberculosis salicylate synthase, MbtI, in complex with an inhibitor methylAMT | Descriptor: | 3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Bulloch, E.M, Chi, G, Manos-Turvey, A, Johnston, J.M, Baker, E.N, Payne, R.J, Lott, J.S, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2012-01-08 | Release date: | 2012-06-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Implications of binding mode and active site flexibility for inhibitor potency against the salicylate synthase from Mycobacterium tuberculosis. Biochemistry, 51, 2012
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8TOR
| ACE2-peptide 2 complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Christie, M, Payne, R.J. | Deposit date: | 2023-08-03 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of High Affinity Cyclic Peptide Ligands for Human ACE2 with SARS-CoV-2 Entry Inhibitory Activity. Acs Chem.Biol., 19, 2024
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8TOQ
| ACE2-peptide 1 complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, CHLORIDE ION, ... | Authors: | Christie, M, Payne, R.J. | Deposit date: | 2023-08-03 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of High Affinity Cyclic Peptide Ligands for Human ACE2 with SARS-CoV-2 Entry Inhibitory Activity. Acs Chem.Biol., 19, 2024
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8TOU
| ACE2-peptide 2 complex crystal form 3 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, ... | Authors: | Franck, C, Payne, R.J, Christie, M. | Deposit date: | 2023-08-04 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Discovery of High Affinity Cyclic Peptide Ligands for Human ACE2 with SARS-CoV-2 Entry Inhibitory Activity. Acs Chem.Biol., 19, 2024
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8TOT
| ACE2-peptide2 complex crystal form 2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, ... | Authors: | Christie, M, Payne, R.J. | Deposit date: | 2023-08-03 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of High Affinity Cyclic Peptide Ligands for Human ACE2 with SARS-CoV-2 Entry Inhibitory Activity. Acs Chem.Biol., 19, 2024
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7T2Q
| PEGylated Calmodulin-1 (K148U) | Descriptor: | CALCIUM ION, Calmodulin-1, MAGNESIUM ION, ... | Authors: | Mackay, J.P, Payne, R.J, Patel, K, Dowman, L.J. | Deposit date: | 2021-12-06 | Release date: | 2022-10-26 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Site-selective photocatalytic functionalization of peptides and proteins at selenocysteine. Nat Commun, 13, 2022
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3RV9
| Structure of a M. tuberculosis Salicylate Synthase, MbtI, in Complex with an Inhibitor with Ethyl R-Group | Descriptor: | 3-{[(1Z)-1-carboxybut-1-en-1-yl]oxy}-2-hydroxybenzoic acid, Isochorismate synthase/isochorismate-pyruvate lyase mbtI | Authors: | Chi, G, Bulloch, E.M.M, Manos-Turvey, A, Payne, R.J, Lott, J.S, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2011-05-06 | Release date: | 2012-05-09 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Implications of binding mode and active site flexibility for inhibitor potency against the salicylate synthase from Mycobacterium tuberculosis Biochemistry, 51, 2012
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3RV8
| Structure of a M. tuberculosis Salicylate Synthase, MbtI, in Complex with an Inhibitor with Cyclopropyl R-Group | Descriptor: | 3-{[(E)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid, 3-{[(Z)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid, Isochorismate synthase/isochorismate-pyruvate lyase mbtI | Authors: | Chi, G, Bulloch, E.M.M, Manos-Turvey, A, Payne, R.J, Lott, J.S, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2011-05-06 | Release date: | 2012-05-09 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Implications of binding mode and active site flexibility for inhibitor potency against the salicylate synthase from Mycobacterium tuberculosis Biochemistry, 51, 2012
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3RV7
| Structure of a M. tuberculosis Salicylate Synthase, MbtI, in Complex with an Inhibitor with Isopropyl R-Group | Descriptor: | 3-{[(1Z)-1-carboxy-3-methylbut-1-en-1-yl]oxy}-2-hydroxybenzoic acid, Isochorismate synthase/isochorismate-pyruvate lyase mbtI | Authors: | Chi, G, Bulloch, E.M.M, Manos-Turvey, A, Payne, R.J, Lott, J.S, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2011-05-06 | Release date: | 2012-05-09 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Implications of binding mode and active site flexibility for inhibitor potency against the salicylate synthase from Mycobacterium tuberculosis Biochemistry, 51, 2012
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3RV6
| Structure of a M. tuberculosis Salicylate Synthase, MbtI, in Complex with an Inhibitor with Phenyl R-Group | Descriptor: | 3-{[(E)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic acid, 3-{[(Z)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic acid, Isochorismate synthase/isochorismate-pyruvate lyase mbtI, ... | Authors: | Chi, G, Bulloch, E.M.M, Manos-Turvey, A, Payne, R.J, Lott, J.S, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2011-05-06 | Release date: | 2012-05-09 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Implications of binding mode and active site flexibility for inhibitor potency against the salicylate synthase from Mycobacterium tuberculosis Biochemistry, 51, 2012
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7L4Z
| Structure of SARS-CoV-2 spike RBD in complex with cyclic peptide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACE-DTY-LYS-ALA-GLY-VAL-VAL-TYR-GLY-TYR-ASN-ALA-TRP-ILE-ARG-CYS-NH2, Spike protein S1 | Authors: | Christie, M, Mackay, J.P, Passioura, T, Payne, R.J. | Deposit date: | 2020-12-21 | Release date: | 2021-06-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.96 Å) | Cite: | Discovery of Cyclic Peptide Ligands to the SARS-CoV-2 Spike Protein Using mRNA Display. Acs Cent.Sci., 7, 2021
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4WWQ
| Apo structure of the Grb7 SH2 domain | Descriptor: | Growth factor receptor-bound protein 7, MALONIC ACID | Authors: | Watson, G.M, Ambaye, N.D, Wilce, M.C, Wilce, J.A. | Deposit date: | 2014-11-12 | Release date: | 2015-09-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Cyclic Peptides Incorporating Phosphotyrosine Mimetics as Potent and Specific Inhibitors of the Grb7 Breast Cancer Target. J.Med.Chem., 58, 2015
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4X6S
| Grb7 SH2 domain with phosphotyrosine mimetic inhibitor peptide | Descriptor: | Growth factor receptor-bound protein 7, Phosphotyrosine mimetic inhibitor peptide G7-TEM1 | Authors: | Watson, G.M, Panjikar, S, Wilce, M.C, Wilce, J.A. | Deposit date: | 2014-12-09 | Release date: | 2015-09-23 | Last modified: | 2015-10-28 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Cyclic Peptides Incorporating Phosphotyrosine Mimetics as Potent and Specific Inhibitors of the Grb7 Breast Cancer Target. J.Med.Chem., 58, 2015
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8FK6
| Crystal Structure of the Tick Evasin EVA-AAM1001(Y44A) Complexed to Human Chemokine CCL7 | Descriptor: | C-C motif chemokine 7, Evasin P1243 | Authors: | Devkota, S.R, Bhusal, R.P, Aryal, P, Wilce, M.C.J, Stone, M.J. | Deposit date: | 2022-12-20 | Release date: | 2023-03-29 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Engineering broad-spectrum inhibitors of inflammatory chemokines from subclass A3 tick evasins. Nat Commun, 14, 2023
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8TOS
| ACE2-peptide 6 complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, CHLORIDE ION, ... | Authors: | Christie, M, Payne, R. | Deposit date: | 2023-08-03 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery of High Affinity Cyclic Peptide Ligands for Human ACE2 with SARS-CoV-2 Entry Inhibitory Activity. Acs Chem.Biol., 19, 2024
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4TZA
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4TZG
| Crystal structure of eCGP123, an extremely thermostable green fluorescent protein | Descriptor: | Fluorescent Protein | Authors: | Close, D.W, Don Paul, C, Traore, D.A.K, Wilce, M.C.J, Prescott, M, Bradbury, A.R.M. | Deposit date: | 2014-07-10 | Release date: | 2014-10-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Thermal green protein, an extremely stable, nonaggregating fluorescent protein created by structure-guided surface engineering. Proteins, 83, 2015
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5L6N
| Disulfated madanin-thrombin complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Prothrombin, SODIUM ION, ... | Authors: | Ripoll-Rozada, J, Pereira, P.J.B. | Deposit date: | 2016-05-30 | Release date: | 2017-03-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.627 Å) | Cite: | Tyrosine sulfation modulates activity of tick-derived thrombin inhibitors. Nat Chem, 9, 2017
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3LOG
| Crystal structure of MbtI from Mycobacterium tuberculosis | Descriptor: | CARBONATE ION, GLYCEROL, Isochorismate synthase/isochorismate-pyruvate lyase mbtI, ... | Authors: | Bulloch, E.M.M, Lott, J.S, Baker, E.N, Johnston, J.M. | Deposit date: | 2010-02-03 | Release date: | 2011-02-09 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Inhibition studies of Mycobacterium tuberculosis salicylate synthase (MbtI). Chemmedchem, 5, 2010
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5UBM
| Crystal structure of human C1s in complex with inhibitor gigastasin | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Complement C1s subcomponent, Gigastasin | Authors: | Pang, S.S, Whisstock, J.C. | Deposit date: | 2016-12-20 | Release date: | 2017-11-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The Structural Basis for Complement Inhibition by Gigastasin, a Protease Inhibitor from the Giant Amazon Leech. J. Immunol., 199, 2017
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8DNQ
| BRD2-BD1 in complex with cyclic peptide 2.2B | Descriptor: | Bromodomain-containing protein 2, Cyclic peptide 2.2B, GLYCEROL | Authors: | Patel, K, Franck, C, Mackay, J.P. | Deposit date: | 2022-07-11 | Release date: | 2023-07-19 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Discovery and characterization of cyclic peptides selective for the C-terminal bromodomains of BET family proteins. Structure, 31, 2023
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3N59
| Type II dehydroquinase from Mycobacterium Tuberculosis complexed with 3-dehydroshikimate | Descriptor: | (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid, 3-dehydroquinate dehydratase, CHLORIDE ION | Authors: | Snee, W.C, Palaninathan, S.K, Sacchettini, J.C, Dias, M.V.B, Bromfield, K.M, Payne, R, Ciulli, A, Howard, N.I, Abell, C, Blundell, T.L, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2010-05-24 | Release date: | 2010-07-21 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis. Biochem.J., 436, 2011
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