4GJQ
 
 | | Crystal structure of human GLTP bound with 12:0 monosulfatide (orthorhombic form;two subunits in asymmetric unit) | | Descriptor: | (15Z)-N-((1S,2R,3E)-2-HYDROXY-1-{[(3-O-SULFO-BETA-D-GALACTOPYRANOSYL)OXY]METHYL}HEPTADEC-3-ENYL)TETRACOS-15-ENAMIDE, Glycolipid transfer protein, HEXANE | | Authors: | Cabo-Bilbao, A, Goni-de-Cerio, F, Samygina, V.R, Ochoa-Lizarralde, B, Popov, A.N, Malinina, L. | | Deposit date: | 2012-08-10 | | Release date: | 2013-06-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural insights into lipid-dependent reversible dimerization of human GLTP.
Acta Crystallogr.,Sect.D, 69, 2013
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5LBZ
 | | Structure of the human quinone reductase 2 (NQO2) in complex with pacritinib | | Descriptor: | 11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Schneider, S, Medard, G, Kuster, B. | | Deposit date: | 2016-06-17 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The target landscape of clinical kinase drugs.
Science, 358, 2017
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6REY
 | | Human 20S-PA200 Proteasome Complex | | Descriptor: | INOSITOL HEXAKISPHOSPHATE, Proteasome activator complex subunit 4, Proteasome subunit alpha type-1, ... | | Authors: | Toste Rego, A, da Fonseca, P.C.A. | | Deposit date: | 2019-04-12 | | Release date: | 2019-09-04 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Characterization of Fully Recombinant Human 20S and 20S-PA200 Proteasome Complexes.
Mol.Cell, 76, 2019
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6X6G
 | | Crystal structure of acetyltransferase Eis from Mycobacterium tuberculosis in complex with droperidol | | Descriptor: | 3-[1-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-2,3,4,5-tetrahydropyridin-4-yl]-1~{H}-benzimidazol-2-one, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V. | | Deposit date: | 2020-05-28 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-based design of haloperidol analogues as inhibitors of acetyltransferase Eis from Mycobacterium tuberculosis to overcome kanamycin resistance
Rsc Med Chem, 12, 2021
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2Z3Y
 | | Crystal structure of Lysine-specific demethylase1 | | Descriptor: | Lysine-specific histone demethylase 1, [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[7,8-DIMETHYL-2,4-DIOXO-5-(3-PHENYLPROPANOYL)-1,3,4,5-TETRAHYDROBENZO[G]PTERIDIN-10(2H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN DIPHOSPHATE | | Authors: | Mimasu, S, Sengoku, T, Umehara, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2007-06-08 | | Release date: | 2008-01-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal structure of histone demethylase LSD1 and tranylcypromine at 2.25A
Biochem.Biophys.Res.Commun., 366, 2008
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3QYY
 | | A Novel Interaction Mode between a Microbial GGDEF Domain and the Bis-(3, 5 )-cyclic di-GMP | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Yang, C.-Y, Chin, K.-H, Chou, S.-H. | | Deposit date: | 2011-03-04 | | Release date: | 2011-11-30 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The structure and inhibition of a GGDEF diguanylate cyclase complexed with (c-di-GMP)(2) at the active site
Acta Crystallogr.,Sect.D, 67, 2011
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6X5Y
 | | IDO1 in complex with compound 4 | | Descriptor: | 4-fluoro-N-{1-[5-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]cyclopropyl}benzamide, Indoleamine 2,3-dioxygenase 1 | | Authors: | Lesburg, C.A, Lammens, A. | | Deposit date: | 2020-05-27 | | Release date: | 2021-06-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Utilization of MetID and Structural Data to Guide Placement of Spiro and Fused Cyclopropyl Groups for the Synthesis of Low Dose IDO1 Inhibitors
To Be Published
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7A8Q
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-654 | | Descriptor: | 1,2-ETHANEDIOL, 2-cycloheptyl-5-[4-methoxy-3-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | | Deposit date: | 2020-08-30 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-654
To be published
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6XCT
 | | Porcine pepsin in complex with amprenavir | | Descriptor: | Pepsin A, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | | Authors: | Vuksanovic, N, Silvaggi, N.R. | | Deposit date: | 2020-06-09 | | Release date: | 2021-06-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Porcine pepsin in complex with amprenavir
To Be Published
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3IJ8
 | | Directed 'in situ' Elongation as a Strategy to Characterize the Covalent Glycosyl-Enzyme Catalytic Intermediate of Human Pancreatic a-Amylase | | Descriptor: | (2R,3S,4R,5R,6R)-2,6-difluoro-2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, 5-fluoro-alpha-L-idopyranose, CALCIUM ION, ... | | Authors: | Li, C, Zhang, R, Withers, S.G, Brayer, G.D. | | Deposit date: | 2009-08-04 | | Release date: | 2009-10-27 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Directed "in situ" inhibitor elongation as a strategy to structurally characterize the covalent glycosyl-enzyme intermediate of human pancreatic alpha-amylase
Biochemistry, 48, 2009
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3IQ7
 | | Crystal Structure of human Haspin in complex with 5-Iodotubercidin | | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 1,2-ETHANEDIOL, IODIDE ION, ... | | Authors: | Filippakopoulos, P, Eswaran, J, Keates, T, Burgess-Brown, N, Fedorov, O, Pike, A.C.W, Von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-08-19 | | Release date: | 2009-09-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure and functional characterization of the atypical human kinase haspin.
Proc.Natl.Acad.Sci.USA, 106, 2009
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5IR5
 | | Crystal structure of wild-type bacterial lipoxygenase from Pseudomonas aeruginosa PA-LOX with space group P21212 at 1.9 A resolution | | Descriptor: | (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradec-5-enoyloxy)propyl (11Z)-octadec-11-enoate, Arachidonate 15-lipoxygenase, FE (II) ION, ... | | Authors: | Kalms, J, Banthiya, S, Galemou Yoga, E, Kuhn, H, Scheerer, P. | | Deposit date: | 2016-03-12 | | Release date: | 2016-08-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and functional basis of phospholipid oxygenase activity of bacterial lipoxygenase from Pseudomonas aeruginosa.
Biochim.Biophys.Acta, 1861, 2016
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7S8K
 | | Crystal structure of a GH12-2 family cellulase from Thermococcus sp. 2319x1 | | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Stogios, P.J, Skarina, T, Khusnutdinova, A, Yakunin, A.F, Savchenko, A. | | Deposit date: | 2021-09-18 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | GH12-2 family cellulase
To Be Published
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3NYT
 | | X-ray crystal structure of the WlbE (WpbE) aminotransferase from pseudomonas aeruginosa, mutation K185A, in complex with the PLP external aldimine adduct with UDP-3-amino-2-N-acetyl-glucuronic acid, at 1.3 angstrom resolution | | Descriptor: | (2S,3S,4R,5R,6R)-5-(acetylamino)-6-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxy-4-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}tetrahydro-2H-pyran-2-carboxylic acid (non-preferred name), Aminotransferase WbpE, SODIUM ION | | Authors: | Holden, H.M, Thoden, J.B. | | Deposit date: | 2010-07-15 | | Release date: | 2010-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.301 Å) | | Cite: | Structural investigation on WlaRG from Campylobacter jejuni: A sugar aminotransferase.
Protein Sci., 26, 2017
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3A9E
 | | Crystal structure of a mixed agonist-bound RAR-alpha and antagonist-bound RXR-alpha heterodimer ligand binding domains | | Descriptor: | (2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-5,6,7,8-tetrahydronaphthalen-2-yl)octa-2,4,6-trienoic acid, 13-mer (LXXLL motif) from Nuclear receptor coactivator 2, RETINOIC ACID, ... | | Authors: | Sato, Y, Duclaud, S, Peluso-Iltis, C, Poussin, P, Moras, D, Rochel, N, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2009-10-24 | | Release date: | 2010-10-06 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | The Phantom Effect of the Rexinoid LG100754: structural and functional insights
Plos One, 5, 2010
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7NBQ
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic inhibitor (4) | | Descriptor: | 2-methyl-1,2,6,7-tetrahydro-3H,5H-pyrido[3,2,1-ij]quinazolin-3-imine, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Schreuder, H.A, Liesum, A. | | Deposit date: | 2021-01-27 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.479 Å) | | Cite: | Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders.
Molecules, 26, 2021
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5I7U
 | | Human DPP4 in complex with a novel tricyclic hetero-cycle inhibitor | | Descriptor: | 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5,6,7,9-tetrahydro-1H-imidazo[1,2-a]purin-1-yl}methyl)-4-fluorobenzonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G. | | Deposit date: | 2016-02-18 | | Release date: | 2016-06-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of Novel Tricyclic Heterocycles as Potent and Selective DPP-4 Inhibitors for the Treatment of Type 2 Diabetes.
Acs Med.Chem.Lett., 7, 2016
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7SA0
 | | Crystal structure of CDK2 liganded with compound EF4195 | | Descriptor: | 1,2-ETHANEDIOL, 2-{[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-09-21 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Development of selective allosteric inhibitors of cyclin-dependent kinase 2 (CDK2)
To Be Published
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8CLB
 | | Colchicine bound to tubulin (T2R-TTL) complex | | Descriptor: | CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Wranik, M, Kepa, M.W, Bertrand, Q, Weinert, T, Steinmetz, M, Standfuss, J. | | Deposit date: | 2023-02-16 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | A multi-reservoir extruder for time-resolved serial protein crystallography and compound screening at X-ray free-electron lasers.
Nat Commun, 14, 2023
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8CLG
 | | Epothilone A and Colchicine bound to tubulin (T2R-TTL) complex | | Descriptor: | CALCIUM ION, EPOTHILONE A, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Wranik, M, Bertrand, Q, Kepa, M.W, Weinert, T, Steinmetz, M, Standfuss, J. | | Deposit date: | 2023-02-16 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A multi-reservoir extruder for time-resolved serial protein crystallography and compound screening at X-ray free-electron lasers.
Nat Commun, 14, 2023
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7S3Y
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7S3X
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-((3-(((pyridin-2-ylmethyl)amino)methyl)phenoxy)methyl)quinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{[3-({[(pyridin-2-yl)methyl]amino}methyl)phenyl]methoxy}-5,8-dihydroquinolin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2021-09-08 | | Release date: | 2022-09-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Selective anti-MRSA inhibitors targetting bacterial nitric oxide synthase
To be published
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7S3Z
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with N2-((3-((2-aminoquinolin-7-yl)methoxy)phenoxy)methyl)pyridine-2,6-diamine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{[3-(2-{[(6-aminopyridin-2-yl)methyl]amino}ethoxy)phenoxy]methyl}quinolin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2021-09-08 | | Release date: | 2022-09-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7297 Å) | | Cite: | Selective anti-MRSA inhibitors targeting bacterial nitric oxide synthase
To be published
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7S40
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3NUB
 | | WbpE, an Aminotransferase from Pseudomonas aeruginosa Involved in O-antigen Assembly in Complex with Product as the External Aldimine | | Descriptor: | (2S,3S,4R,5R,6R)-5-(acetylamino)-6-{[(S)-{[(S)-{[(2S,3R,4S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxy-4-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}tetrahydro-2H-pyran-2-carboxylic acid, Aminotransferase WbpE, GLYCEROL, ... | | Authors: | Larkin, A, Olivier, N.B, Imperiali, B. | | Deposit date: | 2010-07-06 | | Release date: | 2010-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Analysis of WbpE from Pseudomonas aeruginosa PAO1: A Nucleotide Sugar Aminotransferase Involved in O-Antigen Assembly
Biochemistry, 49, 2010
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