2OOV
 
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6T3K
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6T6N
 | | Crystal structure of Klebsiella pneumoniae FabG2(NADH-dependent) in complex with NADH at 2.5 A resolution | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 3-oxoacyl-[acyl-carrier protein] reductase, D-MALATE, ... | | Authors: | Vella, P, Schnell, R, Lindqvist, Y, Schneider, G. | | Deposit date: | 2019-10-18 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A FabG inhibitor targeting an allosteric binding site inhibits several orthologs from Gram-negative ESKAPE pathogens.
Bioorg.Med.Chem., 30, 2021
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5ODH
 | | Heterodisulfide reductase / [NiFe]-hydrogenase complex from Methanothermococcus thermolithotrophicus soaked with heterodisulfide for 3.5 minutes | | Descriptor: | 1-THIOETHANESULFONIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, ... | | Authors: | Wagner, T, Koch, J, Ermler, U, Shima, S. | | Deposit date: | 2017-07-05 | | Release date: | 2017-08-30 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Methanogenic heterodisulfide reductase (HdrABC-MvhAGD) uses two noncubane [4Fe-4S] clusters for reduction.
Science, 357, 2017
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5O9H
 | | Crystal structure of thermostabilised human C5a anaphylatoxin chemotactic receptor 1 (C5aR) in complex with NDT9513727 | | Descriptor: | 1-(1,3-benzodioxol-5-yl)-~{N}-(1,3-benzodioxol-5-ylmethyl)-~{N}-[(3-butyl-2,5-diphenyl-imidazol-4-yl)methyl]methanamine, C5a anaphylatoxin chemotactic receptor 1, CITRIC ACID, ... | | Authors: | Robertson, N, Rappas, M, Dore, A.S, Brown, J, Bottegoni, G, Koglin, M, Cansfield, J, Jazayeri, A, Cooke, R.M, Marshall, F.H. | | Deposit date: | 2017-06-19 | | Release date: | 2018-01-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure of the complement C5a receptor bound to the extra-helical antagonist NDT9513727.
Nature, 553, 2018
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5AF6
 | | Structure of Lys33-linked diUb bound to Trabid NZF1 | | Descriptor: | TRABID, UBIQUITIN, ZINC ION | | Authors: | Michel, M.A, Elliott, P.R, Swatek, K.N, Simicek, M, Pruneda, J.N, Wagstaff, J.L, Freund, S.M.V, Komander, D. | | Deposit date: | 2015-01-19 | | Release date: | 2015-03-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Assembly and Specific Recognition of K29- and K33-Linked Polyubiquitin.
Mol.Cell, 58, 2015
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2GK1
 | | X-ray crystal structure of NGT-bound HexA | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL, Beta-hexosaminidase subunit alpha, ... | | Authors: | Lemieux, M.J, Mark, B.L, Cherney, M.M, Withers, S.G, Mahuran, D.J, James, M.N. | | Deposit date: | 2006-03-31 | | Release date: | 2006-05-30 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Crystallographic Structure of Human beta-Hexosaminidase A: Interpretation of Tay-Sachs Mutations and Loss of G(M2) Ganglioside Hydrolysis.
J.Mol.Biol., 359, 2006
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1PXM
 | | HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 3-[4-(2,4-Dimethyl-thiazol-5-yl)-pyrimidin-2-ylamino]-phenol | | Descriptor: | 3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL, Cell division protein kinase 2 | | Authors: | Wang, S, Meades, C, Wood, G, Osnowski, A, Anderson, S, Yuill, R, Thomas, M, Jackson, W, Midgley, C, Griffiths, G, McNae, I, Wu, S.Y, McInnes, C, Zheleva, D, Walkinshaw, M.D, Fischer, P.M. | | Deposit date: | 2003-07-04 | | Release date: | 2004-04-13 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | 2-Anilino-4-(thiazol-5-yl)pyrimidine CDK inhibitors: synthesis, SAR analysis, X-ray crystallography, and biological activity.
J.Med.Chem., 47, 2004
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5ODI
 | | Heterodisulfide reductase / [NiFe]-hydrogenase complex from Methanothermococcus thermolithotrophicus cocrystallized with CoM-SH | | Descriptor: | 1-THIOETHANESULFONIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, ... | | Authors: | Wagner, T, Koch, J, Ermler, U, Shima, S. | | Deposit date: | 2017-07-05 | | Release date: | 2017-08-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Methanogenic heterodisulfide reductase (HdrABC-MvhAGD) uses two noncubane [4Fe-4S] clusters for reduction.
Science, 357, 2017
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1N15
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2OTR
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5AQO
 | | Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 6-METHYLQUINAZOLIN-4-AMINE, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, ... | | Authors: | Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M. | | Deposit date: | 2015-09-22 | | Release date: | 2016-10-05 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms.
Sci Rep, 6, 2016
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6HU2
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 11 | | Descriptor: | 4-methyl-~{N}-oxidanyl-3-[(phenylmethyl)amino]benzamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | | Authors: | Shaik, T.B, Marek, M, Romier, C. | | Deposit date: | 2018-10-05 | | Release date: | 2018-10-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.986 Å) | | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
J. Med. Chem., 61, 2018
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1ODF
 | | Structure of YGR205w protein. | | Descriptor: | GLYCEROL, HYPOTHETICAL 33.3 KDA PROTEIN IN ADE3-SER2 INTERGENIC REGION, SULFATE ION | | Authors: | Li De La Sierra-Gallay, I, Van Tilbeurgh, H. | | Deposit date: | 2003-02-19 | | Release date: | 2003-12-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal Structure of the Ygr205W Protein from Saccharomyces Cerevisiae: Close Structural Resemblance to E.Coli Pantothenate Kinase
Proteins: Struct.,Funct., Genet., 54, 2004
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1NP4
 | | CRYSTAL STRUCTURE OF NITROPHORIN 4 FROM RHODNIUS PROLIXUS | | Descriptor: | AMMONIA, PROTEIN (NITROPHORIN 4), PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Andersen, J.F, Weichsel, A, Champagne, D.E, Balfour, C.A, Montfort, W.R. | | Deposit date: | 1998-07-29 | | Release date: | 1998-08-05 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The crystal structure of nitrophorin 4 at 1.5 A resolution: transport of nitric oxide by a lipocalin-based heme protein.
Structure, 6, 1998
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2OM1
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1NUR
 | | CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC NMN/NaMN ADENYLYLTRANSFERASE | | Descriptor: | FKSG76, SULFATE ION | | Authors: | Zhang, X, Kurnasov, O.V, Karthikeyan, S, Grishin, N.V, Osterman, A.L, Zhang, H. | | Deposit date: | 2003-02-01 | | Release date: | 2003-06-03 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | STRUCTURAL CHARACTERIZATION OF A HUMAN CYTOSOLIC NMN/NaMN
ADENYLYLTRANSFERASE AND IMPLICATION IN HUMAN NAD BIOSYNTHESIS
J.Biol.Chem., 278, 2003
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1NWU
 | | Crystal structure of human cartilage gp39 (HC-gp39) in complex with chitotetraose | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose, 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Fusetti, F, Pijning, T, Kalk, K.H, Bos, E, Dijkstra, B.W. | | Deposit date: | 2003-02-06 | | Release date: | 2003-08-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure and carbohydrate-binding properties of the human cartilage glycoprotein-39
J.Biol.Chem., 278, 2003
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5D8Y
 | | 2.05A resolution structure of iron bound BfrB (L68A E81A) from Pseudomonas aeruginosa | | Descriptor: | ACETATE ION, FE (II) ION, Ferroxidase, ... | | Authors: | Lovell, S, Battaile, K.P, Wang, Y, Yao, H, Rivera, M. | | Deposit date: | 2015-08-18 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.
Biochemistry, 54, 2015
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5AQR
 | | Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 6-methoxyquinazolin-4-amine, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, ... | | Authors: | Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M. | | Deposit date: | 2015-09-22 | | Release date: | 2016-10-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms.
Sci Rep, 6, 2016
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1PXN
 | | HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 4-[4-(4-Methyl-2-methylamino-thiazol-5-yl)-pyrimidin-2-ylamino]-phenol | | Descriptor: | 4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL, Cell division protein kinase 2 | | Authors: | Wang, S, Meades, C, Wood, G, Osnowski, A, Anderson, S, Yuill, R, Thomas, M, Mezna, M, Jackson, W, Midgley, C, Griffiths, G, McNae, I, Wu, S.Y, McInnes, C, Zheleva, D, Walkinshaw, M.D, Fischer, P.M. | | Deposit date: | 2003-07-04 | | Release date: | 2004-04-13 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 2-Anilino-4-(thiazol-5-yl)pyrimidine CDK inhibitors: synthesis, SAR analysis, X-ray crystallography, and biological activity.
J.Med.Chem., 47, 2004
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5BRX
 | | X-ray crystal structure of Aplysia californica (Ac-AChBP) in complex with 2-pyridyl azatricyclo[3.3.1.13,7]decane; 2-pyridylazaadamantane; 2-Aza (TI-8480) | | Descriptor: | (2R,3S,5R,7S)-2-(pyridin-3-yl)-1-azatricyclo[3.3.1.1~3,7~]decane, SULFATE ION, Soluble acetylcholine receptor, ... | | Authors: | Bobango, J, Sankaran, B, Park, J.F, Wu, J, Talley, T.T. | | Deposit date: | 2015-06-01 | | Release date: | 2015-06-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Comparisons of Binding Affinities for Neuronal Nicotinic Receptors (NNRs) and AChBPs
To Be Published
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2OTK
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1PXP
 | | HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR N-[4-(2,4-Dimethyl-thiazol-5-yl)-pyrimidin-2-yl]-N',N'-dimethyl-benzene-1,4-diamine | | Descriptor: | Cell division protein kinase 2, N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE | | Authors: | Wang, S, Meades, C, Wood, G, Osnowski, A, Anderson, S, Yuill, R, Thomas, M, Mezna, M, Jackson, W, Midgley, C, Griffiths, G, McNae, I, Wu, S.Y, McInnes, C, Zheleva, D, Walkinshaw, M.D, Fischer, P.M. | | Deposit date: | 2003-07-04 | | Release date: | 2004-04-13 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 2-Anilino-4-(thiazol-5-yl)pyrimidine CDK inhibitors: synthesis, SAR analysis, X-ray crystallography, and biological activity.
J.Med.Chem., 47, 2004
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1PXK
 | | HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR N-[4-(2,4-Dimethyl-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxyiminoformamide | | Descriptor: | Cell division protein kinase 2, N-[4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-YL]-N'-HYDROXYIMIDOFORMAMIDE | | Authors: | Wu, S.Y, McNae, I, Kontopidis, G, McClue, S.J, McInnes, C, Stewart, K.J, Wang, S, Zheleva, D.I, Marriage, H, Lane, D.P, Taylor, P, Fischer, P.M, Walkinshaw, M.D. | | Deposit date: | 2003-07-04 | | Release date: | 2003-12-09 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of a novel family of CDK inhibitors with the program LIDAEUS: structural basis for ligand-induced disordering of the activation loop
Structure, 11, 2003
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