3IKD
 
 | | Structure-Based Design of Novel PIN1 Inhibitors (I) | | Descriptor: | (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-phenylpropyl phosphate, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Matthews, D, Greasley, S, Ferre, R, Parge, H. | | Deposit date: | 2009-08-05 | | Release date: | 2009-09-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design of novel human Pin1 inhibitors (I).
Bioorg.Med.Chem.Lett., 19, 2009
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3IK8
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4DPD
 | | WILD TYPE PLASMODIUM FALCIPARUM DIHYDROFOLATE REDUCTASE-THYMIDYLATE SYNTHASE (PfDHFR-TS), DHF COMPLEX, NADP+, dUMP | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, DIHYDROFOLIC ACID, ... | | Authors: | Yuthavong, Y, Vilaivan, T, Kamchonwongpaisan, S, Charman, S.A, McLennan, D.N, White, K.L, Vivas, L, Bongard, E, Chitnumsub, P, Tarnchompoo, B, Thongphanchang, C, Taweechai, S, Vanichtanakul, J, Arwon, U, Fantauzzi, P, Yuvaniyama, J, Charman, W.N, Matthews, D. | | Deposit date: | 2012-02-13 | | Release date: | 2012-11-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Malarial dihydrofolate reductase as a paradigm for drug development against a resistance-compromised target
Proc.Natl.Acad.Sci.USA, 109, 2012
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4DDR
 | | Human dihydrofolate reductase complexed with NADPH and P218 | | Descriptor: | 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Yuthavong, Y, Tarnchompoo, B, Vilaivan, T, Chitnumsub, P, Kamchonwongpaisan, S, Charman, S.A, McLennan, D.N, White, K.L, Vivas, L, Bongard, E, Thongphanchang, C, Taweechai, S, Vanichtanankul, J, Rattanajak, R, Arwon, U, Fantauzzi, P, Yuvaniyama, J, Charman, W.N, Matthews, D. | | Deposit date: | 2012-01-19 | | Release date: | 2012-11-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Malarial dihydrofolate reductase as a paradigm for drug development against a resistance-compromised target
Proc.Natl.Acad.Sci.USA, 109, 2012
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4DP3
 | | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with P218 and NADPH | | Descriptor: | 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Yuthavong, Y, Vilaivan, T, Kamchonwongpaisan, S, Charman, S.A, McLennan, D.N, White, K.L, Vivas, L, Bongard, E, Chitnumsub, P, Tarnchompoo, B, Thongphanchang, C, Taweechai, S, Vanichtanakul, J, Arwon, U, Fantauzzi, P, Yuvaniyama, J, Charman, W.N, Matthews, D. | | Deposit date: | 2012-02-13 | | Release date: | 2012-11-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Malarial dihydrofolate reductase as a paradigm for drug development against a resistance-compromised target
Proc.Natl.Acad.Sci.USA, 109, 2012
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4DPH
 | | Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with P65 and NADPH | | Descriptor: | 2,4-diamino-6-methyl-5-[3-(2,4,5-trichlorophenoxy)propyloxy]pyrimidine, BETA-MERCAPTOETHANOL, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Yuthavong, Y, Vilaivan, T, Kamchonwongpaisan, S, Charman, S.A, McLennan, D.N, White, K.L, Vivas, L, Bongard, E, Chitnumsub, P, Tarnchompoo, B, Thongphanchang, C, Taweechai, S, Vanichtanakul, J, Arwon, U, Fantauzzi, P, Yuvaniyama, J, Charman, W.N, Matthews, D. | | Deposit date: | 2012-02-13 | | Release date: | 2012-11-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Malarial dihydrofolate reductase as a paradigm for drug development against a resistance-compromised target
Proc.Natl.Acad.Sci.USA, 109, 2012
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3IKG
 | | Structure-Based Design of Novel PIN1 Inhibitors (I) | | Descriptor: | (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-(3-methylphenyl)propyl phosphate, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Parge, H, Ferre, R.A, Greasley, S, Matthews, D. | | Deposit date: | 2009-08-05 | | Release date: | 2009-09-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structure-based design of novel human Pin1 inhibitors (I).
Bioorg.Med.Chem.Lett., 19, 2009
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1P33
 | | Pteridine reductase from Leishmania tarentolae complex with NADPH and MTX | | Descriptor: | METHOTREXATE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase 1 | | Authors: | Zhao, H, Bray, T, Ouellette, M, Zhao, M, Ferre, R.A, Matthews, D, Whiteley, J.M, Varughese, K.I. | | Deposit date: | 2003-04-16 | | Release date: | 2003-09-02 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Structure of pteridine reductase (PTR1) from Leishmania tarentolae.
Acta Crystallogr.,Sect.D, 59, 2003
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1CQQ
 | | TYPE 2 RHINOVIRUS 3C PROTEASE WITH AG7088 INHIBITOR | | Descriptor: | 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER, TYPE 2 RHINOVIRUS 3C PROTEASE | | Authors: | Matthews, D, Ferre, R.A. | | Deposit date: | 1999-08-10 | | Release date: | 1999-09-20 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-assisted design of mechanism-based irreversible inhibitors of human rhinovirus 3C protease with potent antiviral activity against multiple rhinovirus serotypes.
Proc.Natl.Acad.Sci.USA, 96, 1999
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6AGT
 | | Crystal structure of PfKRS complexed with chromone inhibitor | | Descriptor: | COBALT (II) ION, FORMIC ACID, LYSINE, ... | | Authors: | Yogavel, M, Sharma, A, Sharma, A, Baragana, B, Walpole, C. | | Deposit date: | 2018-08-14 | | Release date: | 2019-03-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.953 Å) | | Cite: | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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7NP1
 | | Crystal Structure of the SARS-CoV-2 Receptor Binding Domain in Complex with Antibody ION-360 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Immunoblobulin light chain, Immunoglobulin gamma-1 heavy chain, ... | | Authors: | Hall, G, Cowan, R, Carr, M. | | Deposit date: | 2021-02-26 | | Release date: | 2021-11-17 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Cross-Reactive SARS-CoV-2 Neutralizing Antibodies From Deep Mining of Early Patient Responses.
Front Immunol, 12, 2021
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6HCW
 | | Crystal Structure of Lysyl-tRNA Synthetase from Cryptosporidium parvum complexed with L-lysine and a difluoro cyclohexyl chromone ligand | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, LYSINE, Lysine--tRNA ligase, ... | | Authors: | Robinson, D.A, Baragana, B, Norcross, N, Forte, B, Walpole, C, Gilbert, I.H. | | Deposit date: | 2018-08-16 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6HCV
 | | Crystal Structure of Lysyl-tRNA Synthetase from Plasmodium falciparum complexed with a chromone ligand | | Descriptor: | 6-fluoranyl-~{N}-[(1-oxidanylcyclohexyl)methyl]-4-oxidanylidene-chromene-2-carboxamide, Lysine--tRNA ligase | | Authors: | Robinson, D.A, Baragana, B, Norcross, N, Forte, B, Walpole, C, Gilbert, I.H. | | Deposit date: | 2018-08-16 | | Release date: | 2019-04-03 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6HCU
 | | Crystal Structure of Lysyl-tRNA Synthetase from Plasmodium falciparum bound to a difluoro cyclohexyl chromone ligand | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, HISTIDINE, ... | | Authors: | Tamjar, J, Robinson, D.A, Baragana, B, Norcross, N, Forte, B, Walpole, C, Gilbert, I.H. | | Deposit date: | 2018-08-16 | | Release date: | 2019-04-03 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc.Natl.Acad.Sci.USA, 116, 2019
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7QVK
 | | NM-02 in complex with HER2-ECD | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, NM-02, Receptor tyrosine-protein kinase erbB-2, ... | | Authors: | Cowan, R, Hall, G, Carr, M. | | Deposit date: | 2022-01-21 | | Release date: | 2023-02-01 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Co-crystallisation and humanisation of an anti-HER2 single-domain antibody as a theranostic tool.
Plos One, 18, 2023
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5ELN
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5ELO
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7BNV
 | | Crystal Structure of the SARS-CoV-2 Receptor Binding Domain in Complex with Antibody ION-300 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy Chain, Light Chain, ... | | Authors: | Hall, G, Cowan, R, Carr, M. | | Deposit date: | 2021-01-22 | | Release date: | 2021-11-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Cross-Reactive SARS-CoV-2 Neutralizing Antibodies From Deep Mining of Early Patient Responses.
Front Immunol, 12, 2021
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5TBO
 | | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM421 | | Descriptor: | 2-(1,1-difluoroethyl)-5-methyl-N-[6-(trifluoromethyl)pyridin-3-yl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | Authors: | Deng, X, Phillips, M. | | Deposit date: | 2016-09-12 | | Release date: | 2016-09-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.151 Å) | | Cite: | A Triazolopyrimidine-Based Dihydroorotate Dehydrogenase Inhibitor with Improved Drug-like Properties for Treatment and Prevention of Malaria.
ACS Infect Dis, 2, 2016
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7OXN
 | | Crystal Structure of TAP01 in complex with cyclised amyloid beta peptide | | Descriptor: | 1,2-ETHANEDIOL, Amyloid-beta precursor protein, TAP01 family antibody heavy chain, ... | | Authors: | Hall, G, Cowan, R, Carr, M.D. | | Deposit date: | 2021-06-22 | | Release date: | 2022-06-29 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of a novel pseudo beta-hairpin structure of N-truncated amyloid-beta for use as a vaccine against Alzheimer's disease.
Mol Psychiatry, 27, 2022
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7OW1
 | | Crystal Structure of TAP01 in complex with amyloid beta peptide | | Descriptor: | Amyloid-beta precursor protein, CITRATE ANION, TAP01 family antibody heavy chain, ... | | Authors: | Hall, G, Cowan, R, Carr, M.D. | | Deposit date: | 2021-06-16 | | Release date: | 2022-06-29 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery of a novel pseudo beta-hairpin structure of N-truncated amyloid-beta for use as a vaccine against Alzheimer's disease.
Mol Psychiatry, 27, 2022
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7M7V
 | | Crystal Structure of Mtb Pks13 Thioesterase domain in complex with Compound 6 | | Descriptor: | 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-[(2-oxa-6-azaspiro[3.4]octan-6-yl)methyl]-1-benzofuran-3-carboxamide, Polyketide synthase Pks13 | | Authors: | Aggarwal, A, Sacchettini, J.C. | | Deposit date: | 2021-03-29 | | Release date: | 2022-02-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Optimization of TAM16, a Benzofuran That Inhibits the Thioesterase Activity of Pks13; Evaluation toward a Preclinical Candidate for a Novel Antituberculosis Clinical Target.
J.Med.Chem., 65, 2022
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4GAG
 | | Structure of the broadly neutralizing antibody AP33 in complex with its HCV epitope (E2 residues 412-423) | | Descriptor: | GLYCEROL, Genome polyprotein, NEUTRALIZING ANTIBODY AP33 HEAVY CHAIN, ... | | Authors: | Potter, J.A, Owsianka, A, Angus, A.G.N, Jeffery, N, Matthews, D, Keck, Z, Lau, P, Foung, S.K.H, Taylor, G.L, Patel, A.H. | | Deposit date: | 2012-07-25 | | Release date: | 2012-10-10 | | Last modified: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Toward a Hepatitis C Virus Vaccine: the Structural Basis of Hepatitis C Virus Neutralization by AP33, a Broadly Neutralizing Antibody.
J.Virol., 86, 2012
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4GAY
 | | Structure of the broadly neutralizing antibody AP33 | | Descriptor: | NEUTRALIZING ANTIBODY AP33 HEAVY CHAIN, NEUTRALIZING ANTIBODY AP33 LIGHT CHAIN, TRIETHYLENE GLYCOL | | Authors: | Potter, J.A, Owsianka, A, Jeffery, N, Matthews, D, Keck, Z, Lau, P, Foung, S.K.H, Taylor, G.L, Patel, A.H. | | Deposit date: | 2012-07-26 | | Release date: | 2012-10-10 | | Last modified: | 2012-11-21 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Toward a Hepatitis C Virus Vaccine: the Structural Basis of Hepatitis C Virus Neutralization by AP33, a Broadly Neutralizing Antibody.
J.Virol., 86, 2012
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5V3W
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