3RRD
 
 | | Native structure of Dioclea virgata lectin | | Descriptor: | CALCIUM ION, Lectin alpha chain, MANGANESE (II) ION | | Authors: | Delatorre, P, Nobrega, R.B, Gadelha, C.A.A, Santi-Gadelha, T, Farias, D.L, Rocha, B.A.M, Cavada, B.S, Nagano, C.S, Bezerra, E.H.S, Bezerra, M.J, Alencar, K.L. | | Deposit date: | 2011-04-29 | | Release date: | 2011-11-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Structure of Dioclea virgata lectin: Relations between carbohydrate binding site and nitric oxide production.
Biochimie, 94, 2012
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3DL0
 | | Crystal structure of adenylate kinase variant AKlse3 | | Descriptor: | Adenylate kinase, BIS(ADENOSINE)-5'-PENTAPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Bannen, R.M, Bianchetti, C.M, Bingman, C.A, McCoy, J.G. | | Deposit date: | 2008-06-26 | | Release date: | 2009-06-09 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Effectiveness and limitations of local structural entropy optimization in the thermal stabilization of mesophilic and thermophilic adenylate kinases.
Proteins, 82, 2014
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3OEQ
 | | Crystal structure of trimeric frataxin from the yeast Saccharomyces cerevisiae, with full length n-terminus | | Descriptor: | Frataxin homolog, mitochondrial | | Authors: | Soderberg, C.A.G, Rajan, S, Gakh, O, Ta, C, Isaya, G, Al-Karadaghi, S. | | Deposit date: | 2010-08-13 | | Release date: | 2011-08-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.96 Å) | | Cite: | Oligomerization Propensity and Flexibility of Yeast Frataxin Studied by X-ray Crystallography and Small-Angle X-ray Scattering.
J.Mol.Biol., 414, 2011
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3OER
 | | Crystal structure of trimeric frataxin from the yeast saccharomyces cerevisiae, complexed with cobalt | | Descriptor: | COBALT (II) ION, Frataxin homolog, mitochondrial | | Authors: | Soderberg, C.A.G, Rajan, S, Gakh, O, Ta, C, Isaya, G, Al-Karadaghi, S. | | Deposit date: | 2010-08-13 | | Release date: | 2011-08-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Oligomerization Propensity and Flexibility of Yeast Frataxin Studied by X-ray Crystallography and Small-Angle X-ray Scattering.
J.Mol.Biol., 414, 2011
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2FKF
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4NEO
 | | Structure of BlmI, a type-II acyl-carrier-protein from Streptomyces verticillus involved in bleomycin biosynthesis | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-METHOXYETHOXY)ETHANOL, Peptide synthetase NRPS type II-PCP | | Authors: | Cuff, M.E, Bigelow, L, Bearden, J, Babnigg, G, Bruno, C.J.P, Bingman, C.A, Yennamalli, R, Lohman, J, Ma, M, Shen, B, Phillips Jr, G.N, Joachimiak, A, Enzyme Discovery for Natural Product Biosynthesis (NatPro), Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2013-10-29 | | Release date: | 2014-01-29 | | Last modified: | 2023-03-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The crystal structure of BlmI as a model for nonribosomal peptide synthetase peptidyl carrier proteins.
Proteins, 82, 2014
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4NNQ
 | | Crystal structure of LnmF protein from Streptomyces amphibiosporus | | Descriptor: | Putative enoyl-CoA hydratase, SULFATE ION | | Authors: | Michalska, K, Bigelow, L, Endres, M, Babnigg, G, Bingman, C.A, Yennamalli, R, Lohman, J, Ma, M, Shen, B, Phillips Jr, G.N, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Enzyme Discovery for Natural Product Biosynthesis (NatPro) | | Deposit date: | 2013-11-18 | | Release date: | 2014-01-15 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: |
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4OPE
 | | Streptomcyes albus JA3453 oxazolomycin ketosynthase domain OzmH KS7 | | Descriptor: | NITRATE ION, NRPS/PKS | | Authors: | Osipiuk, J, Mack, J, Endres, M, Babnigg, G, Bingman, C.A, Yennamalli, R, Lohman, J.R, Ma, M, Shen, B, Phillips Jr, G.N, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Enzyme Discovery for Natural Product Biosynthesis (NatPro) | | Deposit date: | 2014-02-05 | | Release date: | 2014-02-19 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Structural and evolutionary relationships of "AT-less" type I polyketide synthase ketosynthases.
Proc.Natl.Acad.Sci.USA, 112, 2015
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1AIX
 | | HUMAN ALPHA-THROMBIN TERNARY COMPLEX WITH EXOSITE INHIBITOR HIRUGEN AND ACTIVE SITE INHIBITOR PHCH2OCO-D-DPA-PRO-BOROVAL | | Descriptor: | ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), HIRUGEN, ... | | Authors: | Skordalakes, E, Dodson, G, Elgendy, S, Goodwin, C.A, Green, D, Tyrrel, R, Scully, M.F, Freyssinet, J, Kakkar, V.V, Deadman, J. | | Deposit date: | 1997-04-30 | | Release date: | 1997-10-15 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The refined 1.9-A X-ray crystal structure of D-Phe-Pro-Arg chloromethylketone-inhibited human alpha-thrombin: structure analysis, overall structure, electrostatic properties, detailed active-site geometry, and structure-function relationships.
Protein Sci., 1, 1992
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1AI8
 | | HUMAN ALPHA-THROMBIN TERNARY COMPLEX WITH THE EXOSITE INHIBITOR HIRUGEN AND ACTIVE SITE INHIBITOR PHCH2OCO-D-DPA-PRO-BOROMPG | | Descriptor: | ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), HIRUDIN IIIB, ... | | Authors: | Skordalakes, E, Dodson, G, Elgendy, S, Goodwin, C.A, Green, D, Tyrrel, R, Scully, M.F, Freyssinet, J, Kakkar, V.V, Deadman, J. | | Deposit date: | 1997-05-01 | | Release date: | 1997-10-15 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The refined 1.9-A X-ray crystal structure of D-Phe-Pro-Arg chloromethylketone-inhibited human alpha-thrombin: structure analysis, overall structure, electrostatic properties, detailed active-site geometry, and structure-function relationships.
Protein Sci., 1, 1992
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4MQ1
 | | The crystal structure of DYRK1a with a bound pyrido[2,3-d]pyrimidine inhibitor | | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, N-(5-{[(1R)-3-amino-1-(3-chlorophenyl)propyl]carbamoyl}-2-chlorophenyl)-2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide, PENTAETHYLENE GLYCOL, ... | | Authors: | Lukacs, C.M, Janson, C.A, Garvie, C, Liang, L. | | Deposit date: | 2013-09-15 | | Release date: | 2013-12-11 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Pyrido[2,3-d]pyrimidines: Discovery and preliminary SAR of a novel series of DYRK1B and DYRK1A inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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3OZ3
 | | Vinyl Carbocyclic LNA | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, DNA (5'-D(*GP*CP*GP*TP*AP*(UVX)P*AP*CP*GP*C)-3') | | Authors: | Seth, P.R, Allerson, C.A, Berdeja, A, Siwkowski, A, Pallan, P.S, Gaus, H, Prakash, T.P, Watt, A.T, Egli, M, Swayze, E.E. | | Deposit date: | 2010-09-24 | | Release date: | 2010-11-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | An exocyclic methylene group acts as a bioisostere of the 2'-oxygen atom in LNA.
J.Am.Chem.Soc., 132, 2010
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1KSZ
 | | ENTRAPMENT OF 6-THIOPHOSPHORYL-IMP IN THE ACTIVE SITE OF CRYSTALLINE ADENYLOSUCCINATE SYNTHETASE FROM ESCHERICHIA COLI, DATA COLLECTED AT 298K | | Descriptor: | 2-DEAZO-6-THIOPHOSPHATE GUANOSINE-5'-MONOPHOSPHATE, ADENYLOSUCCINATE SYNTHETASE, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Poland, B.W, Bruns, C.A, Fromm, H.J, Honzatko, R.B. | | Deposit date: | 1997-01-14 | | Release date: | 1997-10-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Entrapment of 6-thiophosphoryl-IMP in the active site of crystalline adenylosuccinate synthetase from Escherichia coli.
J.Biol.Chem., 272, 1997
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4N5T
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2VX0
 | | ephB4 kinase domain inhibitor complex | | Descriptor: | EPHRIN TYPE-B RECEPTOR 4, MAGNESIUM ION, N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLPHENYL)PYRIMIDINE-2,4-DIAMINE | | Authors: | Read, J, Brassington, C.A, Green, I, McCall, E.J, Valentine, A.L, Barratt, D, Leach, A.G, Kettle, J.G. | | Deposit date: | 2008-06-30 | | Release date: | 2008-10-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Inhibitors of the Tyrosine Kinase Ephb4. Part 1: Structure-Based Design and Optimization of a Series of 2,4-Bis-Anilinopyrimidines.
Bioorg.Med.Chem.Lett., 18, 2008
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2VWY
 | | ephB4 kinase domain inhibitor complex | | Descriptor: | EPHRIN TYPE-B RECEPTOR 4, MAGNESIUM ION, N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine | | Authors: | Read, J, Brassington, C.A, Green, I, McCall, E.J, Valentine, A.L, Barratt, D, Leach, A.G, Kettle, J.G. | | Deposit date: | 2008-06-30 | | Release date: | 2008-10-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Inhibitors of the Tyrosine Kinase Ephb4. Part 2: Structure-Based Discovery and Optimisation of 3,5-Bis Substituted Anilinopyrimidines.
Bioorg.Med.Chem.Lett., 18, 2008
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2VV9
 | | CDK2 in complex with an imidazole piperazine | | Descriptor: | 2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Acton, D.G, Anderson, M, Andrews, D.M, Barker, A.J, Brassington, C.A, Finlay, M.R, Fisher, E, Gerhardt, S, Graham, M.A, Green, C.P, Heaton, D.W, Loddick, S.A, Morgentin, R, Read, J, Roberts, A, Stanway, J, Tucker, J.A, Weir, H.M. | | Deposit date: | 2008-06-04 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Imidazole Piperazines: Sar and Development of a Potent Class of Cyclin-Dependent Kinase Inhibitors with a Novel Binding Mode.
Bioorg.Med.Chem.Lett., 18, 2008
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4OPF
 | | Streptomcyes albus JA3453 oxazolomycin ketosynthase domain OzmH KS8 | | Descriptor: | NRPS/PKS | | Authors: | Osipiuk, J, Bigelow, L, Endres, M, Babnigg, G, Bingman, C.A, Yennamalli, R, Lohman, J.R, Ma, M, Shen, B, Phillips Jr, G.N, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Enzyme Discovery for Natural Product Biosynthesis (NatPro) | | Deposit date: | 2014-02-05 | | Release date: | 2014-02-19 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structural and evolutionary relationships of "AT-less" type I polyketide synthase ketosynthases.
Proc.Natl.Acad.Sci.USA, 112, 2015
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2VWU
 | | ephB4 kinase domain inhibitor complex | | Descriptor: | EPHRIN TYPE-B RECEPTOR 4, N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine | | Authors: | Read, J, Brassington, C.A, Green, I, McCall, E.J, Valentine, A.L, Barratt, D, Rowsell, S, Packer, M, McAlister, M. | | Deposit date: | 2008-06-27 | | Release date: | 2008-07-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Inhibitors of the Tyrosine Kinase Ephb4. Part 1: Structure-Based Design and Optimization of a Series of 2,4-Bis-Anilinopyrimidines
Bioorg.Med.Chem.Lett., 18, 2008
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2VWW
 | | ephB4 kinase domain inhibitor complex | | Descriptor: | EPHRIN TYPE-B RECEPTOR 4, N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3,4,5- TRIMETHOXYPHENYL)PYRIMIDINE-2,4-DIAMINE | | Authors: | Read, J, Brassington, C.A, Green, I, McCall, E.J, Valentine, A.L, Barratt, D, Leach, A.G, Kettle, J.G. | | Deposit date: | 2008-06-27 | | Release date: | 2008-07-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Inhibitors of the Tyrosine Kinase Ephb4. Part 1: Structure-Based Design and Optimization of a Series of 2,4-Bis-Anilinopyrimidines
Bioorg.Med.Chem.Lett., 18, 2008
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2VWZ
 | | ephB4 kinase domain inhibitor complex | | Descriptor: | EPHRIN TYPE-B RECEPTOR 4, MAGNESIUM ION, N-[3-[[4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL]AMINO]PHENYL]METHANESULFONAMIDE | | Authors: | Read, J, Brassington, C.A, Green, I, McCall, E.J, Valentine, A.L, Barratt, D, Leach, A.G, Kettle, J.G. | | Deposit date: | 2008-06-30 | | Release date: | 2008-10-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Inhibitors of the Tyrosine Kinase Ephb4. Part 2: Structure-Based Discovery and Optimisation of 3,5-Bis Substituted Anilinopyrimidines.
Bioorg.Med.Chem.Lett., 18, 2008
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2VX1
 | | ephB4 kinase domain inhibitor complex | | Descriptor: | 3-({4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL}AMINO)BENZAMIDE, EPHRIN TYPE-B RECEPTOR 4, MAGNESIUM ION | | Authors: | Read, J, Brassington, C.A, Green, I, McCall, E.J, Valentine, A.L, Barratt, D, Leach, A.G, Kettle, J.G. | | Deposit date: | 2008-06-30 | | Release date: | 2008-10-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Inhibitors of the Tyrosine Kinase Ephb4. Part 2: Structure-Based Discovery and Optimisation of 3,5-Bis Substituted Anilinopyrimidines.
Bioorg.Med.Chem.Lett., 18, 2008
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2VWX
 | | ephB4 kinase domain inhibitor complex | | Descriptor: | 3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide, EPHRIN TYPE-B RECEPTOR 4, MAGNESIUM ION | | Authors: | Read, J, Brassington, C.A, Green, I, McCall, E.J, Valentine, A.L, Barratt, D, Leach, A.G, Kettle, J.G. | | Deposit date: | 2008-06-27 | | Release date: | 2008-10-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Inhibitors of the Tyrosine Kinase Ephb4. Part 2: Structure-Based Discovery and Optimisation of 3,5-Bis Substituted Anilinopyrimidines.
Bioorg.Med.Chem.Lett., 18, 2008
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2VWV
 | | ephB4 kinase domain inhibitor complex | | Descriptor: | EPHRIN TYPE-B RECEPTOR 4, N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE | | Authors: | Read, J, Brassington, C.A, Green, I, McCall, E.J, Valentine, A.L, Kettle, J.G, Leach, A.G. | | Deposit date: | 2008-06-27 | | Release date: | 2008-07-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Inhibitors of the Tyrosine Kinase Ephb4. Part 1: Structure-Based Design and Optimization of a Series of 2,4-Bis-Anilinopyrimidines
Bioorg.Med.Chem.Lett., 18, 2008
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3PR2
 | | Tryptophan synthase indoline quinonoid structure with F9 inhibitor in alpha site | | Descriptor: | (Z)-N-[(1E)-1-carboxy-2-(2,3-dihydro-1H-indol-1-yl)ethylidene]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methanaminium, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, CESIUM ION, ... | | Authors: | Lai, J, Niks, D, Wang, Y, Domratcheva, T, Barends, T.R.M, Schwarz, F, Olsen, R.A, Elliott, D.W, Fatmi, M.Q, Chang, C.A, Schlichting, I, Dunn, M.F, Mueller, L.J. | | Deposit date: | 2010-11-29 | | Release date: | 2011-02-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | X-ray and NMR Crystallography in an Enzyme Active Site: The Indoline Quinonoid Intermediate in Tryptophan Synthase.
J.Am.Chem.Soc., 133, 2011
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