7ZE7
 
 | | BRD4 in complex with FragLite21 | | Descriptor: | 5-bromo-2-hydroxybenzonitrile, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-03-30 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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7Z9Y
 | | BRD4 in complex with FragLite2 | | Descriptor: | 4-IODOPYRAZOLE, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-03-21 | | Release date: | 2022-12-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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7Z9W
 | | BRD4 in complex with FragLite1 | | Descriptor: | 4-bromo-1H-pyrazole, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-03-21 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (0.988 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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3PQU
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3QPF
 | | Analysis of a New Family of Widely Distributed Metal-independent alpha-Mannosidases Provides Unique Insight into the Processing of N-linked Glycans, Streptococcus pneumoniae SP_2144 apo-structure | | Descriptor: | 1,2-ETHANEDIOL, Putative uncharacterized protein | | Authors: | Gregg, K.J, Zandberg, W.F, Hehemann, J.-H, Whitworth, G.E, Deng, L.E, Vocadlo, D.J. | | Deposit date: | 2011-02-12 | | Release date: | 2011-03-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Analysis of a New Family of Widely Distributed Metal-independent {alpha}-Mannosidases Provides Unique Insight into the Processing of N-Linked Glycans.
J.Biol.Chem., 286, 2011
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3QH2
 | | Crystal structure of TenI from Bacillus subtilis complexed with product cThz-P | | Descriptor: | 4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid, Regulatory protein tenI, SULFATE ION | | Authors: | Han, Y, Zhang, Y, Hazra, A, Chatterjee, A, Lai, R, Begley, T.P, Ealick, S.E. | | Deposit date: | 2011-01-25 | | Release date: | 2011-05-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.231 Å) | | Cite: | A Missing Enzyme in Thiamin Thiazole Biosynthesis: Identification of TenI as a Thiazole Tautomerase.
J.Am.Chem.Soc., 133, 2011
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3RVF
 | | FXR with SRC1 and GSK2034 | | Descriptor: | 5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid, Bile acid receptor, Nuclear receptor coactivator 1, ... | | Authors: | Williams, S.P, Madauss, K.P. | | Deposit date: | 2011-05-06 | | Release date: | 2011-09-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Conformationally constrained farnesoid X receptor (FXR) agonists: Alternative replacements of the stilbene.
Bioorg.Med.Chem.Lett., 21, 2011
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3RUU
 | | FXR with SRC1 and GSK237 | | Descriptor: | 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-3-carboxylic acid, Bile acid receptor, Nuclear receptor coactivator 1, ... | | Authors: | Williams, S.P, Madauss, K.P. | | Deposit date: | 2011-05-05 | | Release date: | 2011-09-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.502 Å) | | Cite: | Conformationally constrained farnesoid X receptor (FXR) agonists: Alternative replacements of the stilbene.
Bioorg.Med.Chem.Lett., 21, 2011
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3RUT
 | | FXR with SRC1 and GSK359 | | Descriptor: | 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1-benzothiophene-3-carboxylic acid, Bile acid receptor, Nuclear receptor coactivator 1, ... | | Authors: | Williams, S.P, Madauss, K.P. | | Deposit date: | 2011-05-05 | | Release date: | 2011-09-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Conformationally constrained farnesoid X receptor (FXR) agonists: Alternative replacements of the stilbene.
Bioorg.Med.Chem.Lett., 21, 2011
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3SGO
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3SGS
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6P9N
 | | CRYSTAL STRUCTURE OF HIV-1 LM/HT CLADE A/E CRF01 GP120 CORE IN COMPLEX WITH (S)-MCG-IV-210. | | Descriptor: | (3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tolbert, W.D, Sherburn, R, Pazgier, M. | | Deposit date: | 2019-06-10 | | Release date: | 2019-10-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | A New Family of Small-Molecule CD4-Mimetic Compounds Contacts Highly Conserved Aspartic Acid 368 of HIV-1 gp120 and Mediates Antibody-Dependent Cellular Cytotoxicity.
J.Virol., 93, 2019
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6PZD
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6PZE
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6PXG
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6PZF
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6PZG
 | | Crystal structure of human NA-80 Fab | | Descriptor: | NA-80 Fab heavy chain, NA-80 Fab light chain | | Authors: | Zhu, X, Wilson, I.A. | | Deposit date: | 2019-07-31 | | Release date: | 2019-12-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Structural Basis of Protection against H7N9 Influenza Virus by Human Anti-N9 Neuraminidase Antibodies.
Cell Host Microbe, 26, 2019
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6PZH
 | | Crystal structure of human NA-22 Fab | | Descriptor: | NA-22 Fab heavy chain, NA-22 Fab light chain | | Authors: | Zhu, X, Wilson, I.A. | | Deposit date: | 2019-07-31 | | Release date: | 2019-12-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Basis of Protection against H7N9 Influenza Virus by Human Anti-N9 Neuraminidase Antibodies.
Cell Host Microbe, 26, 2019
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6PXH
 | | Crystal Structure of MERS-CoV S1-NTD bound with G2 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DIHYDROFOLIC ACID, ... | | Authors: | Wang, N, McLellan, J.S. | | Deposit date: | 2019-07-26 | | Release date: | 2019-09-25 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Definition of a Neutralization-Sensitive Epitope on the MERS-CoV S1-NTD.
Cell Rep, 28, 2019
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6Q5Z
 | | H-Vc7.2, H-superfamily conotoxin | | Descriptor: | Conotoxin Vc7.2 | | Authors: | Nielsen, L.D, Foged, M.M, Teilum, K, Ellgaard, L. | | Deposit date: | 2018-12-10 | | Release date: | 2019-04-17 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | The three-dimensional structure of an H-superfamily conotoxin reveals a granulin fold arising from a common ICK cysteine framework.
J.Biol.Chem., 294, 2019
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6S4A
 | | Structure of human MTHFD2 in complex with TH9028 | | Descriptor: | (2~{S})-2-[[5-[[2,4-bis(azanyl)-6-oxidanylidene-5~{H}-pyrimidin-5-yl]carbamoylamino]pyridin-2-yl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ... | | Authors: | Gustafsson, R, Scaletti, E.R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P. | | Deposit date: | 2019-06-27 | | Release date: | 2021-07-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress.
Nat Cancer, 3, 2022
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6S4F
 | | Structure of human MTHFD2 in complex with TH9619 | | Descriptor: | (E,4S)-4-[[5-[2-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]ethanoylamino]-3-fluoranyl-pyridin-2-yl]carbonylamino]pent-2-enedioic acid, ADENOSINE-5'-DIPHOSPHATE, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ... | | Authors: | Scaletti, E.R, Gustafsson, R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P. | | Deposit date: | 2019-06-27 | | Release date: | 2021-07-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress.
Nat Cancer, 3, 2022
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6S4E
 | | Structure of human MTHFD2 in complex with TH7299 | | Descriptor: | (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial, ... | | Authors: | Gustafsson, R, Scaletti, E.R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P. | | Deposit date: | 2019-06-27 | | Release date: | 2021-07-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress.
Nat Cancer, 3, 2022
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5T3S
 | | HIV gp140 trimer MD39-10MUTA in complex with Fabs PGT124 and 35022 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp160, ... | | Authors: | Stanfield, R.L, Wilson, I.A. | | Deposit date: | 2016-08-26 | | Release date: | 2016-09-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (4.5 Å) | | Cite: | HIV Vaccine Design to Target Germline Precursors of Glycan-Dependent Broadly Neutralizing Antibodies.
Immunity, 45, 2016
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5TKJ
 | | Structure of vaccine-elicited diverse HIV-1 neutralizing antibody vFP1.01 in complex with HIV-1 fusion peptide residue 512-519 | | Descriptor: | HIV-1 fusion peptide residue 512-519, SULFATE ION, vFP1.01 chimeric mouse antibody heavy chain, ... | | Authors: | Xu, K, Liu, K, Kwong, P.D. | | Deposit date: | 2016-10-06 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.118 Å) | | Cite: | Epitope-based vaccine design yields fusion peptide-directed antibodies that neutralize diverse strains of HIV-1.
Nat. Med., 24, 2018
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