2VRY
 
 | | Mouse Neuroglobin with heme iron in the reduced ferrous state | | Descriptor: | NEUROGLOBIN, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | | Authors: | Arcovito, A, Moschetti, T, D'Angelo, P, Mancini, G, Vallone, B, Brunori, M, Della Longa, S. | | Deposit date: | 2008-04-16 | | Release date: | 2008-05-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | An X-Ray Diffraction and X-Ray Absorption Spectroscopy Joint Study of Neuroglobin.
Arch.Biochem.Biophys., 475, 2008
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4LXM
 | | Crystal Structure of Human Beta Secretase in Complex with compound 12a | | Descriptor: | (1S,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide, Beta-secretase 1 | | Authors: | Rondeau, J.M, Bourgier, E. | | Deposit date: | 2013-07-30 | | Release date: | 2013-08-28 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides.
Bioorg.Med.Chem.Lett., 23, 2013
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4LYH
 | | Crystal Structure of small molecule vinylsulfonamide 9 covalently bound to K-Ras G12C | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide, ... | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-07-31 | | Release date: | 2013-11-27 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.371 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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5LHN
 | | The catalytic domain of murine urokinase-type plasminogen activator in complex with the allosteric inhibitory nanobody Nb7 | | Descriptor: | 1,2-ETHANEDIOL, Camelid-Derived Antibody Fragment Nb7, SULFATE ION, ... | | Authors: | Kromann-Hansen, T, Lange, E.L, Sorensen, H.P, Ghassabeh, G.H, Huang, M, Jensen, J.K, Muyldermans, S, Declerck, P, Andreasen, P.A. | | Deposit date: | 2016-07-12 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery of a novel conformational equilibrium in urokinase-type plasminogen activator.
Sci Rep, 7, 2017
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2W0A
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5LXD
 | | Crystal structure of DYRK2 in complex with EHT 1610 (compound 2) | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 2, methyl 9-[(2-fluoranyl-4-methoxy-phenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate | | Authors: | Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Besson, T, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-20 | | Release date: | 2016-10-26 | | Last modified: | 2017-01-11 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | An Unusual Binding Model of the Methyl 9-Anilinothiazolo[5,4-f] quinazoline-2-carbimidates (EHT 1610 and EHT 5372) Confers High Selectivity for Dual-Specificity Tyrosine Phosphorylation-Regulated Kinases.
J. Med. Chem., 59, 2016
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4CKU
 | | Three dimensional structure of plasmepsin II in complex with hydroxyethylamine-based inhibitor | | Descriptor: | 5-[1,1-bis(oxidanylidene)-1,2-thiazinan-2-yl]-N3-[(2S,3R)-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-butan-2-yl]-N1,N1-dipropyl-benzene-1,3-dicarboxamide, PLASMEPSIN-2 | | Authors: | Tars, K, Leitans, J, Jaudzems, K. | | Deposit date: | 2014-01-08 | | Release date: | 2014-06-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Plasmepsin Inhibitory Activity and Structure-Guided Optimization of a Potent Hydroxyethylamine-Based Antimalarial Hit.
Acs Med.Chem.Lett., 5, 2014
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4LZU
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2VR7
 | | Crystal Structure of G85R ALS mutant of Human Cu,Zn Superoxide Dismutase (CuZnSOD) at 1.58 A resolution | | Descriptor: | COPPER (II) ION, SULFATE ION, SUPEROXIDE DISMUTASE [CU-ZN], ... | | Authors: | Antonyuk, S, Cao, X, Seetharaman, S.V, Whitson, L.J, Taylor, A.B, Holloway, S.P, Strange, R.W, Doucette, P.A, Tiwari, A, Hayward, L.J, Padua, S, Cohlberg, J.A, Selverstone Valentine, J, Hasnain, S.S, Hart, P.J. | | Deposit date: | 2008-03-28 | | Release date: | 2008-04-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structures of the G85R Variant of Sod1 in Familial Amyotrophic Lateral Sclerosis.
J.Biol.Chem., 283, 2008
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5LHQ
 | | The EGR-cmk active site inhibited catalytic domain of murine urokinase-type plasminogen activator in complex with the allosteric inhibitory nanobody Nb7 | | Descriptor: | 1,2-ETHANEDIOL, Camelid-Derived Antibody Fragment Nb7, L-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino}-1-[(1S)-2-chloro-1-hydroxyethyl]butyl}glycinamide, ... | | Authors: | Kromann-Hansen, T, Lange, E.L, Sorensen, H.P, Ghassabeh, G.H, Huang, M, Jensen, J.K, Muyldermans, S, Declerck, P.J, Andreasen, P.A. | | Deposit date: | 2016-07-12 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of a novel conformational equilibrium in urokinase-type plasminogen activator.
Sci Rep, 7, 2017
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5LI8
 | | Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with ketoconazole | | Descriptor: | 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine, PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 126 | | Authors: | Levy, C, Munro, A.W, Leys, D. | | Deposit date: | 2016-07-14 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structural Characterization and Ligand/Inhibitor Identification Provide Functional Insights into the Mycobacterium tuberculosis Cytochrome P450 CYP126A1.
J. Biol. Chem., 292, 2017
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4M22
 | | Crystal Structure of small molecule acrylamide 16 covalently bound to K-Ras G12C | | Descriptor: | 1-{4-[(2,4-dichlorophenoxy)acetyl]piperazin-1-yl}propan-1-one, GUANOSINE-5'-DIPHOSPHATE, K-Ras GTPase, ... | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-08-05 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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5LJB
 | | Crystal structure of holo human CRBP1 | | Descriptor: | RETINOL, Retinol-binding protein 1 | | Authors: | zanotti, G, Valese, F, Berni, R, menozzi, I. | | Deposit date: | 2016-07-18 | | Release date: | 2017-01-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.263 Å) | | Cite: | Structural and molecular determinants affecting the interaction of retinol with human CRBP1.
J. Struct. Biol., 197, 2017
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5LJG
 | | Crystal structure of holo human CRBP1 | | Descriptor: | PALMITIC ACID, Retinol-binding protein 1 | | Authors: | Zanotti, G, Vallese, F, Berni, R, Menozzi, I. | | Deposit date: | 2016-07-18 | | Release date: | 2017-01-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.146 Å) | | Cite: | Structural and molecular determinants affecting the interaction of retinol with human CRBP1.
J. Struct. Biol., 197, 2017
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5LKF
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4M1T
 | | Crystal Structure of small molecule vinylsulfonamide 14 covalently bound to K-Ras G12C | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, K-Ras GTPase, N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethanesulfonamide | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-08-04 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.703 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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4CXL
 | | Human insulin analogue (D-ProB8)-insulin | | Descriptor: | CHLORIDE ION, INSULIN A CHAIN, INSULIN B CHAIN | | Authors: | Kosinova, L, Veverka, V, Novotna, P, Collinsova, M, Urbanova, M, Jiracek, J, Moody, N.R, Turkenburg, J.P, Brzozowski, A.M, Zakova, L. | | Deposit date: | 2014-04-07 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | An Insight Into Structural and Biological Relevance of the T/R Transition of the B-Chain N-Terminus in Human Insulin.
Biochemistry, 53, 2014
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2VTP
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-15 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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2W1C
 | | Structure determination of Aurora Kinase in complex with inhibitor | | Descriptor: | 4-{[2-(4-{[(4-FLUOROPHENYL)CARBONYL]AMINO}-1H-PYRAZOL-3-YL)-1H-BENZIMIDAZOL-6-YL]METHYL}MORPHOLIN-4-IUM, SERINE/THREONINE-PROTEIN KINASE 6 | | Authors: | Howard, S, Berdini, V, Boulstridge, J.A, Carr, M.G, Cross, D.M, Curry, J, Devine, L.A, Early, T.R, Fazal, L, Gill, A.L, Heathcote, M, Maman, S, Matthews, J.E, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Rees, D.C, Reule, M, Tisi, D, Williams, G, Vinkovic, M, Wyatt, P.G. | | Deposit date: | 2008-10-17 | | Release date: | 2009-01-27 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (3.24 Å) | | Cite: | Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity.
J.Med.Chem., 52, 2009
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4M8Y
 | | GS-8374, a Novel Phosphonate-Containing Inhibitor of HIV-1 Protease, Effectively Inhibits HIV PR Mutants with Amino Acid Insertions | | Descriptor: | DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE, Protease | | Authors: | Grantz saskova, K, Brynda, J, Rezacova, P, Kozisek, M, Konvalinka, J. | | Deposit date: | 2013-08-14 | | Release date: | 2014-05-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | GS-8374, a prototype phosphonate-containing inhibitor of HIV-1 protease, effectively inhibits protease mutants with amino acid insertions.
J.Virol., 88, 2014
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2W1X
 | | The interdependence of wavelength, redundancy and dose in sulfur SAD experiments: 1.284 A wavelength 360 images data | | Descriptor: | CHLORIDE ION, LYSOZYME C, SODIUM ION | | Authors: | Cianci, M, Helliwell, J.R, Suzuki, A. | | Deposit date: | 2008-10-21 | | Release date: | 2008-11-04 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Interdependence of Wavelength, Redundancy and Dose in Sulfur Sad Experiments.
Acta Crystallogr.,Sect.D, 64, 2008
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4M9E
 | | Structure of Klf4 zinc finger DNA binding domain in complex with methylated DNA | | Descriptor: | ACETATE ION, DNA (5'-D(*GP*AP*GP*GP*(5CM)P*GP*TP*GP*GP*C)-3'), DNA (5'-D(*GP*CP*CP*AP*(5CM)P*GP*CP*CP*TP*C)-3'), ... | | Authors: | Liu, Y, Olanrewaju, Y.O, Blumenthal, R.M, Zhang, X, Cheng, X. | | Deposit date: | 2013-08-14 | | Release date: | 2014-02-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.851 Å) | | Cite: | Structural basis for Klf4 recognition of methylated DNA.
Nucleic Acids Res., 42, 2014
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2VTH
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H-pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design | | Descriptor: | 5-hydroxynaphthalene-1-sulfonamide, CELL DIVISION PROTEIN KINASE 2, GLYCEROL | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-15 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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2VUV
 | | Crystal structure of Codakine at 1.3A resolution | | Descriptor: | CALCIUM ION, CITRIC ACID, CODAKINE, ... | | Authors: | Gourdine, J.P, Cioci, G.C, Miguet, L, Unverzagt, C, Varrot, A, Gauthier, C, Smith-Ravin, E.J, Imberty, A. | | Deposit date: | 2008-05-30 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | High Affinity Interaction between a Bivalve C-Type Lectin and a Biantennary Complex-Type N-Glycan Revealed by Crystallography and Microcalorimetry.
J.Biol.Chem., 283, 2008
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4CK9
 | | STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH (S)-1-(4-chlorophenyl)-2-(1H-imidazol-1-yl)ethyl 4- isopropylphenylcarbamate (LFT) | | Descriptor: | (1S)-1-(4-chlorophenyl)-2-(1H-imidazol-1-yl)ethyl [4-(propan-2-yl)phenyl]carbamate, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | | Authors: | Friggeri, L, Wawrzak, Z, Tortorella, S, Lepesheva, G.I. | | Deposit date: | 2013-12-31 | | Release date: | 2014-07-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Structural Basis for Rational Design of Inhibitors Targeting Trypanosoma Cruzi Sterol 14Alpha-Demethylase: Two Regions of the Enzyme Molecule Potentiate its Inhibition.
J.Med.Chem., 57, 2014
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