6Y98
 
 | | Crystal Structure of subtype-switched Epithelial Adhesin 9 to 1 A domain (Epa9-CBL2Epa1) from Candida glabrata in complex with beta-lactose | | Descriptor: | CALCIUM ION, PA14 domain-containing protein, beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Hoffmann, D, Diderrich, R, Kock, M, Friederichs, S, Reithofer, V, Essen, L.-O, Moesch, H.-U. | | Deposit date: | 2020-03-06 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Functional reprogramming ofCandida glabrataepithelial adhesins: the role of conserved and variable structural motifs in ligand binding.
J.Biol.Chem., 295, 2020
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6HES
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative AT050 | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-[(2-pyridin-3-ylquinazolin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Ephrin type-A receptor 2 | | Authors: | Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Gande, S.L, Saxena, K, Schwalbe, H. | | Deposit date: | 2018-08-20 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.128 Å) | | Cite: | Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity
To Be Published
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8U8K
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6BQU
 | | Human GR (418-507) in complex with monomeric DNA binding site | | Descriptor: | DNA (5'-D(P*AP*AP*GP*CP*TP*AP*GP*TP*AP*CP*AP*TP*TP*TP*GP*C)-3'), DNA (5'-D(P*TP*GP*CP*AP*AP*AP*TP*GP*TP*AP*CP*TP*AP*GP*CP*T)-3'), Glucocorticoid receptor, ... | | Authors: | Pufall, M.A. | | Deposit date: | 2017-11-28 | | Release date: | 2018-12-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | General and sequence-specific roles for DNA in glucocorticoid receptor DNA-binding stoichiometry
To Be Published
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7T0T
 | | Crystal structure of the BCL6 BTB domain in complex with OICR-10562 | | Descriptor: | DIMETHYL SULFOXIDE, Isoform 2 of B-cell lymphoma 6 protein, N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-[5-(3-cyano-4-hydroxy-5-methylphenyl)-3-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide | | Authors: | Kuntz, D.A, Prive, G.G. | | Deposit date: | 2021-11-30 | | Release date: | 2022-12-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the BCL6 BTB domain in complex with OICR-10562
To Be Published
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6QAV
 | | Crystal structure of ULK2 in complexed with MRT68921 | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, SODIUM ION, ... | | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-19 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Conservation of structure, function and inhibitor binding in UNC-51-like kinase 1 and 2 (ULK1/2).
Biochem.J., 476, 2019
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6HEX
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative ATMM006 | | Descriptor: | 4-methyl-3-[(1-methyl-6-pyrazin-2-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Ephrin type-A receptor 2 | | Authors: | Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Gande, S.L, Saxena, K, Schwalbe, H. | | Deposit date: | 2018-08-20 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.413 Å) | | Cite: | Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity
To Be Published
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6GIZ
 | | PURPLE ACID PHYTASE FROM WHEAT ISOFORM B2 - SUBSTRATE COMPLEX | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Faba-Rodriguez, R, Brearley, C.A, Hemmings, A.M. | | Deposit date: | 2018-05-15 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Structure of a cereal purple acid phytase provides new insights to phytate degradation in plants.
Plant Commun., 3, 2022
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6GGY
 | | Paenibacillus sp. YM1 laminaribiose phosphorylase with sulphate bound | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Laminaribiose phosphorylase, ... | | Authors: | Kuhaudomlarp, S, Walpole, S, Stevenson, C.E.M, Nepogodiev, S.A, Lawson, D.M, Angulo, J, Field, R.A. | | Deposit date: | 2018-05-04 | | Release date: | 2018-06-13 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Unravelling the Specificity of Laminaribiose Phosphorylase from Paenibacillus sp. YM-1 towards Donor Substrates Glucose/Mannose 1-Phosphate by Using X-ray Crystallography and Saturation Transfer Difference NMR Spectroscopy.
Chembiochem, 20, 2019
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8TNV
 | | Hemocyanin Functional Unit CCHB-g of Concholepas concholepas | | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Munoz, S, Vallejos-Baccelliere, G, Manubens, A, Salazar, M, Nascimento, A.F.Z, Ambrosio, A.L.B, Becker, M.I, Guixe, V, Castro-Fernandez, V. | | Deposit date: | 2023-08-02 | | Release date: | 2024-04-10 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural insights into a functional unit from an immunogenic mollusk hemocyanin.
Structure, 32, 2024
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7T5J
 | | Crystal Structure of Strictosidine Synthase in complex with S-IPA (2-(1H-indol-3-yl) propan-1-amine) | | Descriptor: | (2S)-2-(1H-indol-3-yl)propan-1-amine, Strictosidine synthase | | Authors: | Liu, H, Panjikar, S, Futamura, Y, Shao, N, Osada, H, Zou, H. | | Deposit date: | 2021-12-12 | | Release date: | 2022-12-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | beta-Branched Tryptamine Provoked Non Sandwich-Like-Mode Catalysis of Strictosidine Synthase to Antimalarial Indole Alkaloids
to be published
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6GJF
 | | Ancestral endocellulase Cel5A | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ENDOGLUCANASE, ... | | Authors: | Gavira, J.A, Perez-Jimenez, R, Barruetabena-Garate, N. | | Deposit date: | 2018-05-16 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Resurrection of efficient Precambrian endoglucanases for lignocellulosic biomass hydrolysis
Commun Chem, 2019
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7T34
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6GHX
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6BSF
 | | Human GR (418-507) in complex with monomeric DNA binding site | | Descriptor: | DNA (5'-D(P*AP*AP*GP*CP*TP*AP*GP*TP*AP*CP*AP*TP*TP*TP*GP*C)-3'), DNA (5'-D(P*TP*GP*CP*AP*AP*AP*TP*GP*TP*AP*CP*TP*AP*GP*CP*T)-3'), Glucocorticoid receptor, ... | | Authors: | Pufall, M.A. | | Deposit date: | 2017-12-02 | | Release date: | 2018-12-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | General and sequence-specific roles for DNA in glucocorticoid receptor DNA-binding stoichiometry
To Be Published
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8TQV
 | | Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor X20403 | | Descriptor: | 4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N-{[1-(methoxymethyl)cyclopropyl]methyl}-N-methylbenzamide, Polyketide synthase Pks13, SULFATE ION | | Authors: | Krieger, I.V, Sacchettini, J.C. | | Deposit date: | 2023-08-08 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Inhibitors of the Thioesterase Activity of Mycobacterium tuberculosis Pks13 Discovered Using DNA-Encoded Chemical Library Screening.
Acs Infect Dis., 10, 2024
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6ZYN
 | | Structure of VIM-2 with 2-Mercaptomethyl-thiazolidine L-anti-1b | | Descriptor: | (2~{S},4~{R})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid, Beta-lactamase VIM-2, FORMIC ACID, ... | | Authors: | Hinchliffe, P, Spencer, J. | | Deposit date: | 2020-08-02 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4000138 Å) | | Cite: | 2-Mercaptomethyl-thiazolidines use conserved aromatic-S interactions to achieve broad-range inhibition of metallo-beta-lactamases.
Chem Sci, 12, 2021
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6QB5
 | | Crystal structure of the N-terminal region of human cohesin subunit STAG1 | | Descriptor: | Cohesin subunit SA-1, SODIUM ION | | Authors: | Newman, J.A, Katis, V.L, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2018-12-20 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | STAG1 vulnerabilities for exploiting cohesin synthetic lethality in STAG2-deficient cancers.
Life Sci Alliance, 3, 2020
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6GL5
 | | Crystal Structure of dimethylated RSL - sulfonatocalix[4]arene complex | | Descriptor: | 1,2-ETHANEDIOL, 25,26,27,28-tetrahydroxypentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Guagnini, F, Rennie, M.L, Crowley, P.B. | | Deposit date: | 2018-05-23 | | Release date: | 2019-06-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Protein Crystallization via Sulfonatocalix[4]arene Dimethylammonium Complexation
To Be Published
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7ZU3
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6YJP
 | | Crystal structure of a complex between glycosylated NKp30 and its deglycosylated tumour ligand B7-H6 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Natural cytotoxicity triggering receptor 3, Natural cytotoxicity triggering receptor 3 ligand 1 | | Authors: | Skalova, T, Dohnalek, J, Skorepa, O, Kalouskova, B, Pazicky, S, Blaha, J, Vanek, O. | | Deposit date: | 2020-04-04 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Natural Killer Cell Activation Receptor NKp30 Oligomerization Depends on Its N -Glycosylation.
Cancers (Basel), 12, 2020
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6GIB
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6BU6
 | | Crystal Structure of the Human vaccinia-related kinase bound to a bis-difluorophenol-aminopyridine inhibitor | | Descriptor: | 4,4'-(2-aminopyridine-3,5-diyl)bis(2,6-difluorophenol), CHLORIDE ION, GLYCEROL, ... | | Authors: | Counago, R.M, dos Reis, C.V, de Souza, G.P, Santiago, A.S, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-12-08 | | Release date: | 2017-12-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a bis-difluorophenol-aminopyridine inhibitor
To Be Published
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6HFL
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7AAY
 | | Crystal structure of MerTK kinase domain in complex with Merestinib | | Descriptor: | CHLORIDE ION, N-(3-fluoro-4-{[1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy}phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide, Tyrosine-protein kinase Mer | | Authors: | Schimpl, M, Pflug, A, McCoull, W, Nissink, J.W.M, Overman, R.C, Rawlins, P.B, Truman, C, Underwood, E, Warwicker, J, Winter-Holt, J. | | Deposit date: | 2020-09-05 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | A-loop interactions in Mer tyrosine kinase give rise to inhibitors with two-step mechanism and long residence time of binding.
Biochem.J., 477, 2020
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