6XQL
 
 | | Crystal structure of SCLam E144S mutant, a non-specific endo-beta-1,3(4)-glucanase from family GH16, co-crystallized with cellohexaose, presenting a 1,3-beta-D-cellobiosyl-glucose at active site | | Descriptor: | CALCIUM ION, GH16 family protein, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-3)-alpha-D-glucopyranose | | Authors: | Liberato, M.V, Squina, F. | | Deposit date: | 2020-07-09 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Insights into the dual cleavage activity of the GH16 laminarinase enzyme class on beta-1,3 and beta-1,4 glycosidic bonds.
J.Biol.Chem., 296, 2021
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5F9Z
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6ZGV
 | | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, 2-(4-chlorophenyl)-~{N}-pyrimidin-2-yl-ethanamide, Galactokinase, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2020-06-20 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
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6Z51
 | | Crystal structure of CLK3 in complex with macrocycle ODS2002941 | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity protein kinase CLK3, N-cyclopentyl-2-[(11,15-dimethyl-10-oxo-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-6-yl)oxy]acetamide, ... | | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-05-26 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Crystal structure of CLK3 in complex with macrocycle ODS2002941
To Be Published
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6ZLN
 | | CLK1 bound with GW807982X (Cpd 8) | | Descriptor: | 1,2-ETHANEDIOL, 4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-~{N}-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine, Dual specificity protein kinase CLK1 | | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-06-30 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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6Z5A
 | | Crystal structure of haspin (GSG2) in complex with macrocycle ODS2002941 | | Descriptor: | DIMETHYL SULFOXIDE, N-cyclopentyl-2-[(11,15-dimethyl-10-oxo-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-6-yl)oxy]acetamide, PHOSPHATE ION, ... | | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-05-26 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Crystal structure of haspin (GSG2) in complex with macrocycle ODS2002941
To Be Published
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6Z2V
 | | CLK3 A319V mutant bound with beta-carboline KH-CARB13 (Cpd 3) | | Descriptor: | (4~{S})-7,8-bis(chloranyl)-9-methyl-1-oxidanylidene-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile, 1,2-ETHANEDIOL, Dual specificity protein kinase CLK3, ... | | Authors: | Schroeder, M, Chaikuad, A, Bracher, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-05-18 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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4XVC
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6Z4Y
 | | Crystal structure of Aurora A (STK6) in complex with macrocycle ODS2003208 | | Descriptor: | 1,2-ETHANEDIOL, 6-(2-methoxyethoxy)-11-methyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one, Aurora kinase A, ... | | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-05-26 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal structure of Aurora A (STK6) in complex with macrocycle ODS2003208
To Be Published
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6Z56
 | | Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003208 | | Descriptor: | 6-(2-methoxyethoxy)-11-methyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one, DIMETHYL SULFOXIDE, Serine/threonine-protein kinase haspin | | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-05-26 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003208
To Be Published
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6Z59
 | | Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003816 | | Descriptor: | 11-oxa-8,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-7-one, SODIUM ION, Serine/threonine-protein kinase haspin | | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-05-26 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003816
To Be Published
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6Z8V
 | | X-ray structure of the complex between human alpha thrombin and a thrombin binding aptamer variant (TBA-3L), which contains 1-beta-D-lactopyranosyl residue in the side chain of Thy3 at N3. | | Descriptor: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, POTASSIUM ION, Prothrombin, ... | | Authors: | Troisi, R, Timofeev, E.N, Sica, F. | | Deposit date: | 2020-06-02 | | Release date: | 2021-01-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Expanding the recognition interface of the thrombin-binding aptamer HD1 through modification of residues T3 and T12.
Mol Ther Nucleic Acids, 23, 2021
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1KJ2
 | | Murine Alloreactive ScFv TCR-Peptide-MHC Class I Molecule Complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Allogeneic H-2Kb MHC Class I Molecule, Beta-2 microglobulin, ... | | Authors: | Reiser, J.-B, Gregoire, C, Darnault, C, Mosser, T, Guimezanes, A, Schmitt-Verhulst, A.-M, Fontecilla-Camps, J.C, Mazza, G, Malissen, B, Housset, D. | | Deposit date: | 2001-12-04 | | Release date: | 2002-03-27 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | A T cell receptor CDR3beta loop undergoes conformational changes of unprecedented magnitude upon binding to a peptide/MHC class I complex.
Immunity, 16, 2002
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1KNP
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1KJV
 | | TAP-B-associated rat MHC class I molecule | | Descriptor: | Mature alpha chain of major histocompatibility complex class I antigen (HEAVY CHAIN), SULFATE ION, beta-2-microglobulin, ... | | Authors: | Rudolph, M.G, Stevens, J, Speir, J.A, Trowsdale, J, Butcher, G.W, Joly, E, Wilson, I.A. | | Deposit date: | 2001-12-05 | | Release date: | 2002-12-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Crystal structures of two rat MHC class Ia (RT1-A) molecules that are associated differentially
with peptide transporter alleles TAP-A and TAP-B.
J.Mol.Biol., 324, 2002
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6ZHZ
 | | OleP-oleandolide(DEO) in high salt crystallization conditions | | Descriptor: | (3~{R},4~{S},5~{R},6~{S},7~{S},9~{S},11~{R},12~{S},13~{R},14~{R})-3,5,7,9,11,13,14-heptamethyl-4,6,12-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cytochrome P-450, ... | | Authors: | Montemiglio, L.C, Savino, C, Vallone, B, Parisi, G, Cecchetti, C. | | Deposit date: | 2020-06-24 | | Release date: | 2020-10-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Dissecting the Cytochrome P450 OleP Substrate Specificity: Evidence for a Preferential Substrate.
Biomolecules, 10, 2020
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6XK0
 | | Albumin-dexamethasone complex | | Descriptor: | Albumin, CITRATE ANION, DEXAMETHASONE, ... | | Authors: | Czub, M.P, Majorek, K.A, Shabalin, I.G, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2020-06-24 | | Release date: | 2020-07-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Molecular determinants of vascular transport of dexamethasone in COVID-19 therapy.
Iucrj, 7, 2020
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2BFX
 | | Mechanism of Aurora-B activation by INCENP and inhibition by Hesperadin. | | Descriptor: | AURORA KINASE B-A, INNER CENTROMERE PROTEIN A | | Authors: | Sessa, F, Mapelli, M, Ciferri, C, Tarricone, C, Areces, L.B, Schneider, T.R, Stukenberg, P.T, Musacchio, A. | | Deposit date: | 2004-12-15 | | Release date: | 2005-05-03 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Mechanism of Aurora B Activation by Incenp and Inhibition by Hesperadin
Mol.Cell, 18, 2005
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6XGS
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2BUX
 | | Crystal Structure of Protocatechuate 3,4-Dioxygenase from Acinetobacter Sp. ADP1 Mutant R133H | | Descriptor: | FE (III) ION, HYDROXIDE ION, PROTOCATECHUATE 3,4-DIOXYGENASE ALPHA CHAIN, ... | | Authors: | Vetting, M.W, Valley, M.P, D'Argenio, D.A, Ornston, L.N, Lipscomb, J.D, Ohlendorf, D.H. | | Deposit date: | 2005-06-20 | | Release date: | 2006-10-26 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystallographic Studies of Intradiol Dioxygenases.
Phd Thesis, 2001
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8GTU
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6C9V
 | | Mycobacterium tuberculosis adenosine kinase bound to (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(4-phenylpiperazin-1-yl)-9H-purin-9-yl)tetrahydrofuran-3,4-diol | | Descriptor: | (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)-9H-purin-9-yl]tetrahydrofuran-3,4-diol, Adenosine kinase, GLYCEROL, ... | | Authors: | Crespo, R.A, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2018-01-28 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-Guided Drug Design of 6-Substituted Adenosine Analogues as Potent Inhibitors of Mycobacterium tuberculosis Adenosine Kinase.
J.Med.Chem., 62, 2019
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1KVG
 | | EPO-3 beta Hairpin Peptide | | Descriptor: | Protein: EPO-3 Receptor Agonist | | Authors: | Skelton, N.J, Russell, S, de Sauvage, F, Cochran, A.G. | | Deposit date: | 2002-01-25 | | Release date: | 2002-03-06 | | Last modified: | 2022-02-23 | | Method: | SOLUTION NMR | | Cite: | Amino Acid Determinants of beta-Hairpin Conformation in Erythropoeitin
Receptor Agonist Peptides Derived from a Phage Display Library
J.Mol.Biol., 316, 2002
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6XBG
 | | Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor UAW246 | | Descriptor: | 3C-like proteinase, GLYCEROL, SODIUM ION, ... | | Authors: | Sacco, M, Ma, C, Wang, J, Chen, Y. | | Deposit date: | 2020-06-05 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure and inhibition of the SARS-CoV-2 main protease reveal strategy for developing dual inhibitors against M pro and cathepsin L.
Sci Adv, 6, 2020
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6XBL
 | | Structure of human SMO-Gi complex with SAG | | Descriptor: | 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide, CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Qi, X, Li, X. | | Deposit date: | 2020-06-06 | | Release date: | 2020-09-30 | | Last modified: | 2020-11-25 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Sterols in an intramolecular channel of Smoothened mediate Hedgehog signaling.
Nat.Chem.Biol., 16, 2020
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