7GSR
 
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7GT5
 | | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000529a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, methyl [(3R,4S)-3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetate | | Authors: | Mehlman, T, Ginn, H.M, Keedy, D.A. | | Deposit date: | 2024-01-03 | | Release date: | 2024-01-24 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
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7GTT
 | | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000148a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-(3,4-dihydroquinoline-1(2H)-carbothioyl)propanamide, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Mehlman, T, Ginn, H.M, Keedy, D.A. | | Deposit date: | 2024-01-03 | | Release date: | 2024-01-24 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
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7GS7
 | | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000621a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(1,2,3-thiadiazol-4-yl)phenyl ethylcarbamate, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Mehlman, T, Ginn, H.M, Keedy, D.A. | | Deposit date: | 2024-01-03 | | Release date: | 2024-01-24 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
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5LTN
 | | Crystal structure of Lymphocytic choriomeningitis mammarenavirus endonuclease complexed with DPBA | | Descriptor: | 2-4-DIOXO-4-PHENYLBUTANOIC ACID, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Saez-Ayala, M, Yekwa, E.L, Canard, B, Alvarez, K, Ferron, F. | | Deposit date: | 2016-09-07 | | Release date: | 2017-09-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystal structures of Lymphocytic choriomeningitis virusendonuclease domain complexed with diketo-acid ligands.
Iucrj, 5, 2018
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7GSA
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6SOY
 | | Trypanosoma brucei transferrin receptor in complex with human transferrin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ESAG6, subunit of heterodimeric transferrin receptor, ... | | Authors: | Trevor, C, Carrington, M, Higgins, M.K. | | Deposit date: | 2019-08-30 | | Release date: | 2019-11-06 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure of the trypanosome transferrin receptor reveals mechanisms of ligand recognition and immune evasion.
Nat Microbiol, 4, 2019
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7ULL
 | | Human Grp94 N-terminal domain in complex with 42C | | Descriptor: | DIMETHYL SULFOXIDE, Endoplasmin, GLYCEROL, ... | | Authors: | Stachowski, T.R, Nithianantham, S, Vanarotti, M, Fischer, M. | | Deposit date: | 2022-04-05 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Pan-HSP90 ligand binding reveals isoform-specific differences in plasticity and water networks.
Protein Sci., 32, 2023
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7K81
 | | KIR3DL1*005 in complex with HLA-A*24:02 presenting the RYPLTFGW peptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ARG-TYR-PRO-LEU-THR-PHE-GLY-TRP, Beta-2-microglobulin, ... | | Authors: | MacLachlan, B.J, Rossjohn, J, Vivian, J.P. | | Deposit date: | 2020-09-24 | | Release date: | 2020-12-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Role of the HLA Class I alpha 2 Helix in Determining Ligand Hierarchy for the Killer Cell Ig-like Receptor 3DL1.
J Immunol., 206, 2021
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7ULK
 | | Human TRAP1 NM in complex with 42C | | Descriptor: | CALCIUM ION, Heat shock protein 75 kDa, mitochondrial, ... | | Authors: | Stachowski, T.R, Nithianantham, S, Vanarotti, M, Fischer, M. | | Deposit date: | 2022-04-05 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Pan-HSP90 ligand binding reveals isoform-specific differences in plasticity and water networks.
Protein Sci., 32, 2023
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7ULJ
 | | Hsp90b N-terminal domain in complex with 42C | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, GLYCEROL, Heat shock protein HSP 90-beta, ... | | Authors: | Stachowski, T.R, Nithianantham, S, Vanarotti, M, Fischer, M. | | Deposit date: | 2022-04-05 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Pan-HSP90 ligand binding reveals isoform-specific differences in plasticity and water networks.
Protein Sci., 32, 2023
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7K80
 | | KIR3DL1*001 in complex with HLA-A*24:02 presenting the RYPLTFGW peptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ARG-TYR-PRO-LEU-THR-PHE-GLY-TRP, ... | | Authors: | MacLachlan, B.J, Rossjohn, J, Vivian, J.P. | | Deposit date: | 2020-09-24 | | Release date: | 2020-12-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The Role of the HLA Class I alpha 2 Helix in Determining Ligand Hierarchy for the Killer Cell Ig-like Receptor 3DL1.
J Immunol., 206, 2021
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2JU3
 | | Solution-state NMR structures of apo-LFABP (Liver Fatty Acid-Binding Protein) | | Descriptor: | Fatty acid-binding protein, liver | | Authors: | He, Y, Yang, X, Wang, H, Estephan, R, Francis, F, Kodukula, S, Storch, J, Stark, R.E. | | Deposit date: | 2007-08-14 | | Release date: | 2007-11-20 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution-State Molecular Structure of Apo and Oleate-Liganded Liver Fatty Acid-Binding Protein
Biochemistry, 46, 2007
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3PCB
 | | STRUCTURE OF PROTOCATECHUATE 3,4-DIOXYGENASE COMPLEXED WITH 3-HYDROXYBENZOATE | | Descriptor: | 3-HYDROXYBENZOIC ACID, BETA-MERCAPTOETHANOL, FE (III) ION, ... | | Authors: | Elango, N, Orville, A.M, Lipscomb, J.D, Ohlendorf, D.H. | | Deposit date: | 1997-04-25 | | Release date: | 1998-04-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Structures of competitive inhibitor complexes of protocatechuate 3,4-dioxygenase: multiple exogenous ligand binding orientations within the active site.
Biochemistry, 36, 1997
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3TLL
 | | tRNA-Guanine Transglycosylase in complex with N-Ethyl-lin-benzoguanine Inhibitor | | Descriptor: | 6-(ethylamino)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Klebe, G, Immekus, F, Heine, A. | | Deposit date: | 2011-08-30 | | Release date: | 2012-07-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | From lin-Benzoguanines to lin-Benzohypoxanthines as Ligands for Zymomonas mobilis tRNA-Guanine Transglycosylase: Replacement of Protein-Ligand Hydrogen Bonding by Importing Water Clusters.
Chemistry, 18, 2012
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3HI6
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6CZN
 | | Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Z2OHTPE and a glucocorticoid receptor-interacting protein 1 NR box II peptide | | Descriptor: | 4,4'-[(1R,2R)-1-phenylbutane-1,2-diyl]diphenol, Estrogen receptor, GRIP Peptide | | Authors: | Fanning, S.W, Han, R, Maximov, P, Jordan, V.C, Greene, G.L. | | Deposit date: | 2018-04-09 | | Release date: | 2019-03-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Z2OHTPE and a glucocorticoid receptor-interacting protein 1 NR box II peptide
To Be Published
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6SOZ
 | | Glycosylated Trypanosoma brucei transferrin receptor in complex with human transferrin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ESAG6, ... | | Authors: | Trevor, C, Carrington, M, Higgins, M.K. | | Deposit date: | 2019-08-30 | | Release date: | 2019-11-06 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.42 Å) | | Cite: | Structure of the trypanosome transferrin receptor reveals mechanisms of ligand recognition and immune evasion.
Nat Microbiol, 4, 2019
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8INR
 | | Cryo-EM structure of the alpha-MSH-bound human melanocortin receptor 5 (MC5R)-Gs complex | | Descriptor: | CALCIUM ION, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1,HiBiT, ... | | Authors: | Feng, W.B, Zhou, Q.T, Chen, X.Y, Dai, A.T, Cai, X.Q, Liu, X, Zhao, F.H, Chen, Y, Ye, C.Y, Xu, Y.N, Cong, Z.T, Li, H, Lin, S, Yang, D.H, Wang, M.W. | | Deposit date: | 2023-03-10 | | Release date: | 2023-09-20 | | Method: | ELECTRON MICROSCOPY (2.73 Å) | | Cite: | Structural insights into ligand recognition and subtype selectivity of the human melanocortin-3 and melanocortin-5 receptors.
Cell Discov, 9, 2023
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8IOC
 | | Cryo-EM structure of the gamma-MSH-bound human melanocortin receptor 3 (MC3R)-Gs complex | | Descriptor: | CALCIUM ION, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1,HiBiT, ... | | Authors: | Feng, W.B, Zhou, Q.T, Chen, X.Y, Dai, A.T, Cai, X.Q, Liu, X, Zhao, F.H, Chen, Y, Ye, C.Y, Xu, Y.N, Cong, Z.T, Li, H, Lin, S. | | Deposit date: | 2023-03-10 | | Release date: | 2023-09-20 | | Method: | ELECTRON MICROSCOPY (2.86 Å) | | Cite: | Structural insights into ligand recognition and subtype selectivity of the human melanocortin-3 and melanocortin-5 receptors.
Cell Discov, 9, 2023
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6CVH
 | | Identification and biological evaluation of thiazole-based inverse agonists of RORgt | | Descriptor: | Nuclear receptor ROR-gamma, trans-3-({4-(cyclohexylmethyl)-5-[3-(1-methylcyclopropyl)-5-{[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl}phenyl]-1,3-thiazole-2-carbonyl}amino)cyclobutane-1-carboxylic acid | | Authors: | Spurlino, J, Milligan, C. | | Deposit date: | 2018-03-28 | | Release date: | 2018-04-25 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Identification and biological evaluation of thiazole-based inverse agonists of ROR gamma t.
Bioorg. Med. Chem. Lett., 28, 2018
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4QXS
 | | Crystal structure of human FPPS in complex with WC01088 | | Descriptor: | (2-{2-[(2S)-3-methylbutan-2-yl]-5-phenyl-1H-indol-3-yl}ethane-1,1-diyl)bis(phosphonic acid), Farnesyl pyrophosphate synthase, GLYCEROL, ... | | Authors: | Park, J, Zielinski, M, Weiling, C, Tsantrizos, Y.S, Berghuis, A.M. | | Deposit date: | 2014-07-21 | | Release date: | 2015-02-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Probing the molecular and structural elements of ligands binding to the active site versus an allosteric pocket of the human farnesyl pyrophosphate synthase.
Bioorg.Med.Chem.Lett., 25, 2015
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7ZIW
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7ZIX
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8FQ9
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