8APV
 
 | | Crystal Structure of H. influenzae TrmD in complex with Compound 27 | | Descriptor: | 1-[[4-(aminomethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide, CITRIC ACID, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Hall, G, Cowan, R, Carr, M.D. | | Deposit date: | 2022-08-10 | | Release date: | 2023-06-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Evaluating the druggability of TrmD, a potential antibacterial target, through design and microbiological profiling of a series of potent TrmD inhibitors.
Bioorg.Med.Chem.Lett., 90, 2023
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8APW
 | | Crystal Structure of H. influenzae TrmD in complex with Compound 30 | | Descriptor: | 1-[2-oxidanylidene-2-(piperidin-4-ylamino)ethyl]pyrrolo[2,3-b]pyridine-5-carboxamide, CITRIC ACID, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Hall, G, Cowan, R, Carr, M.D. | | Deposit date: | 2022-08-10 | | Release date: | 2023-06-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Evaluating the druggability of TrmD, a potential antibacterial target, through design and microbiological profiling of a series of potent TrmD inhibitors.
Bioorg.Med.Chem.Lett., 90, 2023
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6CBU
 | | Crystal structure of C4S3: A computationally designed immunogen to target Carbohydrate-Occluded Epitopes on the HIV envelope | | Descriptor: | Acylphosphatase-1, SULFATE ION | | Authors: | Zhu, C, Ke, H.M, Swanstrom, R, Dokholyan, N.V. | | Deposit date: | 2018-02-05 | | Release date: | 2019-02-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Rationally designed carbohydrate-occluded epitopes elicit HIV-1 Env-specific antibodies.
Nat Commun, 10, 2019
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6PJB
 | | HIV-1 Protease NL4-3 WT in Complex with Lopinavir | | Descriptor: | N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-06-28 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.984 Å) | | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
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6PJN
 | | HIV-1 Protease NL4-3 WT in Complex with LR2-41 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3S,5S)-3-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-06-28 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
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6PJL
 | | HIV-1 Protease NL4-3 WT in Complex with LR3-95 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-alloisoleucyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-06-28 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.993 Å) | | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
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6PJE
 | | HIV-1 Protease NL4-3 WT in Complex with LR2-43 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-06-28 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.922 Å) | | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
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6PJO
 | | HIV-1 Protease NL4-3 WT in Complex with LR2-42 | | Descriptor: | Protease NL4-3, SULFATE ION, methyl [(1S)-1-cyclopentyl-2-({(2S,4S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-06-28 | | Release date: | 2020-07-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
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6PJH
 | | HIV-1 Protease NL4-3 WT in Complex with LR3-28 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-06-28 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
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6PJF
 | | HIV-1 Protease NL4-3 WT in Complex with LR2-44 | | Descriptor: | Protease NL4-3, SULFATE ION, methyl [(1S)-1-cyclopentyl-2-({(2S,3S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-06-28 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
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6PJD
 | | HIV-1 Protease NL4-3 WT in Complex with LR2-32 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-3-methyl-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-06-28 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.892 Å) | | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
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6PJM
 | | HIV-1 Protease NL4-3 WT in Complex with LR2-35 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3S,5S)-3-hydroxy-5-{[N-(methoxycarbonyl)-3-methyl-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-06-28 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
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5TRS
 | | Structure of Mycobacterium tuberculosis proteasome in complex with N,C-capped dipeptide PKS2144 | | Descriptor: | N-tert-butoxy-N~2~-(5-methyl-1,2-oxazole-3-carbonyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide, Proteasome subunit alpha, Proteasome subunit beta | | Authors: | Hsu, H.-C, Fan, H, Singh, P.K, Wang, R, Sukenick, G, Nathan, C, Lin, G, Li, H. | | Deposit date: | 2016-10-27 | | Release date: | 2017-01-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3.083567 Å) | | Cite: | Structural Basis for the Species-Selective Binding of N,C-Capped Dipeptides to the Mycobacterium tuberculosis Proteasome.
Biochemistry, 56, 2017
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5TRG
 | | Structure of Mycobacterium tuberculosis proteasome in complex with N,C-capped dipeptide DPLG-2 | | Descriptor: | N,N-diethyl-N~2~-[(2E)-3-phenylprop-2-enoyl]-L-asparaginyl-4-fluoro-N-[(naphthalen-1-yl)methyl]-L-phenylalaninamide, Proteasome subunit alpha, Proteasome subunit beta | | Authors: | Hsu, H.-C, Fan, H, Singh, R.K, Wang, R, Sukenick, G, Nathan, C, Lin, G, Li, H. | | Deposit date: | 2016-10-26 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.804 Å) | | Cite: | Structural Basis for the Species-Selective Binding of N,C-Capped Dipeptides to the Mycobacterium tuberculosis Proteasome.
Biochemistry, 56, 2017
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4WWY
 | | human cationic trypsin G193R mutant in complex with bovine pancreatic trypsin inhibitor | | Descriptor: | CALCIUM ION, Pancreatic trypsin inhibitor, SULFATE ION, ... | | Authors: | Alloy, A, Kayode, O, Soares, A.S, Wang, R, Radisky, E.S. | | Deposit date: | 2014-11-12 | | Release date: | 2015-07-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Mesotrypsin Has Evolved Four Unique Residues to Cleave Trypsin Inhibitors as Substrates.
J.Biol.Chem., 290, 2015
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4WXV
 | | Human cationic trypsin K97D mutant in complex with bovine pancreatic trypsin inhibitor (BPTI) | | Descriptor: | CALCIUM ION, Pancreatic trypsin inhibitor, SULFATE ION, ... | | Authors: | Alloy, A, Kayode, O, Soares, A.S, Wang, R, Radisky, E.S. | | Deposit date: | 2014-11-14 | | Release date: | 2015-07-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Mesotrypsin Has Evolved Four Unique Residues to Cleave Trypsin Inhibitors as Substrates.
J.Biol.Chem., 290, 2015
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5JHH
 | | Crystal structure of the ternary complex between the human RhoA, its inhibitor and the DH/PH domain of human ARHGEF11 | | Descriptor: | 3-{3-[ethyl(quinolin-2-yl)amino]phenyl}propanoic acid, GLYCEROL, Rho guanine nucleotide exchange factor 11, ... | | Authors: | Lv, Z, Wang, R, Ma, L, Miao, Q, Wu, J, Yan, Z, Li, J, Miao, L, Wang, F. | | Deposit date: | 2016-04-21 | | Release date: | 2017-04-26 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystallization and preliminary X-ray crystallographic analysis of a small GTPase RhoA bound with its inhibitor and PDZRhoGEF
To Be Published
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5TOE
 | | Pim-1 kinase in complex with a 7-azaindole | | Descriptor: | 2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile, Serine/threonine-protein kinase pim-1 | | Authors: | Mclean, L, Mechin, I, Zhang, Y, Wang, R, Batchelor, J.D. | | Deposit date: | 2016-10-17 | | Release date: | 2017-10-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.301 Å) | | Cite: | Discovery of N-substituted 7-azaindoles as PIM1 kinase inhibitors - Part I.
Bioorg. Med. Chem. Lett., 27, 2017
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6JYV
 | | Structure of an isopenicillin N synthase from Pseudomonas aeruginosa PAO1 | | Descriptor: | Probable iron/ascorbate oxidoreductase, SODIUM ION | | Authors: | Hao, Z, Che, S, Wang, R, Liu, R, Zhang, Q, Bartlam, M. | | Deposit date: | 2019-04-28 | | Release date: | 2019-05-22 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.651 Å) | | Cite: | Structural characterization of an isopenicillin N synthase family oxygenase from Pseudomonas aeruginosa PAO1.
Biochem.Biophys.Res.Commun., 514, 2019
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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: | 2024-01-31 | | 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: | 2024-01-31 | | 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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5GT9
 | | The X-ray structure of 7beta-hydroxysteroid dehydrogenase | | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Oxidoreductase, short chain dehydrogenase/reductase family protein | | Authors: | Wang, F, Wang, R, Lv, Z, Chen, Q, Huo, X. | | Deposit date: | 2016-08-19 | | Release date: | 2017-05-17 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure of NADP(+)-bound 7 beta-hydroxysteroid dehydrogenase reveals two cofactor-binding modes
Acta Crystallogr F Struct Biol Commun, 73, 2017
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4RIA
 | | FAN1 Nuclease bound to 5' phosphorylated nicked DNA | | Descriptor: | BARIUM ION, DNA (5'-D(*TP*TP*TP*TP*TP*TP*G*AP*GP*GP*CP*GP*TP*G)-3'), DNA (5'-D(P*AP*GP*AP*CP*TP*CP*CP*TP*C)-3'), ... | | Authors: | Pavletich, N.P, Wang, R. | | Deposit date: | 2014-10-05 | | Release date: | 2014-12-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | DNA repair. Mechanism of DNA interstrand cross-link processing by repair nuclease FAN1.
Science, 346, 2014
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4RID
 | | Human FAN1 nuclease | | Descriptor: | Fanconi-associated nuclease 1 | | Authors: | Pavletich, N.P, Wang, R. | | Deposit date: | 2014-10-05 | | Release date: | 2014-12-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | DNA repair. Mechanism of DNA interstrand cross-link processing by repair nuclease FAN1.
Science, 346, 2014
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4RIC
 | | FAN1 Nuclease bound to 5' hydroxyl (dT-dT) single flap DNA | | Descriptor: | CALCIUM ION, DNA (5'-D(*GP*CP*TP*GP*AP*GP*GP*AP*GP*TP*CP*T)-3'), DNA (5'-D(*TP*TP*AP*GP*CP*CP*AP*CP*GP*CP*CP*TP*AP*GP*AP*CP*TP*CP*CP*TP*C)-3'), ... | | Authors: | Pavletich, N.P, Wang, R. | | Deposit date: | 2014-10-05 | | Release date: | 2014-12-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | DNA repair. Mechanism of DNA interstrand cross-link processing by repair nuclease FAN1.
Science, 346, 2014
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