6Q6T
 
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3LR7
 | | Ferric horse heart myoglobin, nitrite adduct | | Descriptor: | Myoglobin, NITRITE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Yi, J, Richter-Addo, G.B. | | Deposit date: | 2010-02-10 | | Release date: | 2010-07-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Synchrotron X-ray-Induced Photoreduction of Ferric Myoglobin Nitrite Crystals Gives the Ferrous Derivative with Retention of the O-Bonded Nitrite Ligand.
Biochemistry, 49, 2010
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4Z8Y
 | | Crystal structure of Rab GTPase Sec4p mutant - S29V | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Ras-related protein SEC4, ... | | Authors: | Rinadi, F.C, Collins, R.N. | | Deposit date: | 2015-04-09 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | New insights into the molecular mechanism of the Rab GTPase Sec4p activation.
Bmc Struct.Biol., 15, 2015
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4ZNX
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6QG4
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3L5C
 | | Structure of BACE Bound to SCH723871 | | Descriptor: | 1-(4-cyanophenyl)-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea, Beta-secretase 1, D(-)-TARTARIC ACID | | Authors: | Strickland, C, Zhu, Z. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-16 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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4YXS
 | | CAMP-DEPENDENT PROTEIN KINASE PKA CATALYTIC SUBUNIT WITH PKI-5-24 | | Descriptor: | N-BENZYL-9H-PURIN-6-AMINE, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Schiffer, A, Wendt, K.U. | | Deposit date: | 2015-03-23 | | Release date: | 2015-05-20 | | Last modified: | 2015-06-03 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | A combination of spin diffusion methods for the determination of protein-ligand complex structural ensembles.
Angew.Chem.Int.Ed.Engl., 54, 2015
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3LND
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6Q2U
 | | Structure of Cytochrome C4 from Pseudomonas aeruginosa | | Descriptor: | Cytochrome c4, HEME C | | Authors: | Carpenter, J.M, Zhong, F, Pletneva, E.V, Ragusa, M.J. | | Deposit date: | 2019-08-08 | | Release date: | 2019-11-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure and redox properties of the diheme electron carrier cytochrome c4from Pseudomonas aeruginosa.
J.Inorg.Biochem., 203, 2019
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4ZGU
 | | Crystal structure of monomer Y60W hCRBPII | | Descriptor: | ACETATE ION, Retinol-binding protein 2 | | Authors: | Nossoni, Z, Geiger, J. | | Deposit date: | 2015-04-24 | | Release date: | 2016-06-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Domain-Swapped Dimers of Intracellular Lipid-Binding Proteins: Evidence for Ordered Folding Intermediates.
Structure, 24, 2016
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3LBI
 | | Ras soaked in Magnesium Acetate and back soaked in Calcium Acetate | | Descriptor: | ACETATE ION, CALCIUM ION, GTPase HRas, ... | | Authors: | Holzapfel, G, Buhrman, G, Mattos, C. | | Deposit date: | 2010-01-08 | | Release date: | 2010-03-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.087 Å) | | Cite: | Allosteric modulation of Ras positions Q61 for a direct role in catalysis.
Proc.Natl.Acad.Sci.USA, 107, 2010
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6QCB
 | | Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 9 | | Descriptor: | (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cathepsin D, ... | | Authors: | Brynda, J, Houstecka, R, Majer, P, Mares, M. | | Deposit date: | 2018-12-27 | | Release date: | 2020-01-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Biomimetic Macrocyclic Inhibitors of Human Cathepsin D: Structure-Activity Relationship and Binding Mode Analysis.
J.Med.Chem., 63, 2020
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6Q3F
 | | CDK2 in complex with FragLite2 | | Descriptor: | 4-bromanylpyridin-2-amine, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-04 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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3LFD
 | | Human p38 MAP Kinase in Complex with RL113 | | Descriptor: | 1-{4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | | Deposit date: | 2010-01-16 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha
To be Published
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6QDZ
 | | P38 alpha complex with AR117045 | | Descriptor: | 1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{S})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14 | | Authors: | Brown, D.G, Hurley, C, Irving, S.L. | | Deposit date: | 2019-01-03 | | Release date: | 2020-01-29 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | P38 alpha complex with AR117045
To Be Published
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3LFN
 | | Crystal structure of CDK2 with SAR57, an aminoindazole type inhibitor | | Descriptor: | Cell division protein kinase 2, N-[6-(4-hydroxyphenyl)-5-phenyl-1H-indazol-3-yl]butanamide | | Authors: | Dreyer, M.K, Wendt, K.U, Schimanski-Breves, S, Loenze, P. | | Deposit date: | 2010-01-18 | | Release date: | 2010-03-02 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Rational design of potent GSK3beta inhibitors with selectivity for Cdk1 and Cdk2.
Bioorg.Med.Chem.Lett., 20, 2010
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6QE9
 | | The X-ray structure of the adduct formed in the reaction between bovine pancreatic ribonuclease and complex I, a pentacoordinate Pt(II) compound containing 2,9-dimethyl-1,10-phenanthroline, dimethylfumarate, methyl and iodine as ligands | | Descriptor: | Ribonuclease pancreatic, SULFATE ION, pentacoordinate Pt(II) compound | | Authors: | Merlino, A, Ferraro, G. | | Deposit date: | 2019-01-07 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Reaction with Proteins of a Five-Coordinate Platinum(II) Compound.
Int J Mol Sci, 20, 2019
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6Q6P
 | | Antarctic fish cytoglobin 1 from D.mawsoni | | Descriptor: | Cytoglobin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Giordano, D, Pesce, A, Vermeylen, S, Abbruzzetti, S, Nardini, M, Marchesani, F, Berghmans, H, Seira, C, Bruno, S, Luque, F.J, di Prisco, G, Ascenzi, P, Dewilde, S, Bolognesi, M, Viappiani, C, Verde, C. | | Deposit date: | 2018-12-11 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural and functional properties of Antarctic fish cytoglobins-1: Cold-reactivity in multi-ligand reactions.
Comput Struct Biotechnol J, 18, 2020
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4ZJA
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6QF4
 | | X-Ray structure of human Serine/Threonine Kinase 17B (STK17B) aka DRAK2 in complex with ADP obtained by on-chip soaking | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Lieske, J, Cerv, M, Kreida, S, Barthelmess, M, Fischer, P, Pakendorf, T, Yefanov, O, Mariani, V, Seine, T, Ross, B.H, Crosas, E, Lorbeer, O, Burkhardt, A, Lane, T.J, Guenther, S, Bergtholdt, J, Schoen, S, Tornroth-Horsefield, S, Chapman, H.N, Meents, A. | | Deposit date: | 2019-01-09 | | Release date: | 2019-07-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.495 Å) | | Cite: | On-chip crystallization for serial crystallography experiments and on-chip ligand-binding studies.
Iucrj, 6, 2019
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6QHO
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6QFR
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3LHG
 | | Bace1 in complex with the aminohydantoin Compound 4g | | Descriptor: | (5S)-2-amino-5-(2',5'-difluorobiphenyl-3-yl)-3-methyl-5-pyridin-4-yl-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1 | | Authors: | Olland, A.M. | | Deposit date: | 2010-01-22 | | Release date: | 2010-04-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Pyridinyl aminohydantoins as small molecule BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3L5F
 | | Structure of BACE Bound to SCH736201 | | Descriptor: | (2E,5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, D(-)-TARTARIC ACID | | Authors: | Strickland, C, Zhu, Z. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-16 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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4Z46
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