4KCM
 
 | | Structure of neuronal nitric oxide synthase heme domain in complex with N-(4-(2-(ethyl(3-(thiophene-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiophene-2-carboximidamide | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, BROMIDE ION, N-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2013-04-24 | | Release date: | 2014-02-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.074 Å) | | Cite: | Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.
J.Med.Chem., 57, 2014
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5VUS
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)-2-chlorobenzonitrile | | Descriptor: | 4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-chlorobenzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2017-05-19 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors.
J. Med. Chem., 60, 2017
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5VV3
 | | Structure of human neuronal nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)benzonitrile | | Descriptor: | 4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2017-05-19 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors.
J. Med. Chem., 60, 2017
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4K5G
 | | Structure of neuronal nitric oxide synthase heme domain in complex with ((2S, 3S)-1,3-bis((6-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methylpyridin-2-yl)methoxy)-2-aminobutane | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6,6'-{[(2S,3S)-2-aminobutane-1,3-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine), ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2013-04-14 | | Release date: | 2013-09-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Chiral linkers to improve selectivity of double-headed neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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3OGN
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4KJU
 | | Crystal structure of XIAP-Bir2 with a bound benzodiazepinone inhibitor. | | Descriptor: | E3 ubiquitin-protein ligase XIAP, N-{(3S)-5-(4-aminobenzoyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl}-N~2~-methyl-L-alaninamide, ZINC ION | | Authors: | Lukacs, C.M, Janson, C.A. | | Deposit date: | 2013-05-03 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Optimization of Benzodiazepinones as Selective Inhibitors of the X-Linked Inhibitor of Apoptosis Protein (XIAP) Second Baculovirus IAP Repeat (BIR2) Domain.
J.Med.Chem., 56, 2013
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4KCQ
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with N-(4-(2-(ethyl(3-(thiophene-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiophene-2-carboximidamide | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2013-04-24 | | Release date: | 2014-02-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.
J.Med.Chem., 57, 2014
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3P4W
 | | Structure of desflurane bound to a pentameric ligand-gated ion channel, GLIC | | Descriptor: | (2S)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane, DIUNDECYL PHOSPHATIDYL CHOLINE, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Nury, H, Van Renterghem, C, Weng, Y, Tran, A, Baaden, M, Dufresne, V, Changeux, J.P, Sonner, J.M, Delarue, M, Corringer, P.J. | | Deposit date: | 2010-10-07 | | Release date: | 2011-01-19 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | X-ray structures of general anaesthetics bound to a pentameric ligand-gated ion channel
Nature, 469, 2011
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4KOS
 | | Crystal structure of a GNAT superfamily acetyltransferase PA4794 in complex with Cefmetazole | | Descriptor: | (6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia -1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 1,2-ETHANEDIOL, SULFATE ION, ... | | Authors: | Majorek, K.A, Chruszcz, M, Joachimiak, A, Minor, W, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2013-05-12 | | Release date: | 2013-06-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural, Functional, and Inhibition Studies of a Gcn5-related N-Acetyltransferase (GNAT) Superfamily Protein PA4794: A NEW C-TERMINAL LYSINE PROTEIN ACETYLTRANSFERASE FROM PSEUDOMONAS AERUGINOSA.
J.Biol.Chem., 288, 2013
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3EAI
 | | Structure of inhibited murine iNOS oxygenase domain | | Descriptor: | 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, Nitric oxide synthase, ... | | Authors: | Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stuehr, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D. | | Deposit date: | 2008-08-25 | | Release date: | 2008-10-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase.
Nat.Chem.Biol., 4, 2008
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4EUX
 | | Structure of neuronal nitric oxide synthase heme domain in complex with 6-(5-(((3R,4R)-4-((6-amino-4-methylpyridin-2-yl)methyl)pyrrolidin-3-yl)oxy)pentyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[5-({(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)pentyl]-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2012-04-25 | | Release date: | 2012-07-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
J.Am.Chem.Soc., 134, 2012
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3OXV
 | | Crystal Structure of HIV-1 I50V, A71 Protease in Complex with the protease inhibitor amprenavir. | | Descriptor: | ACETATE ION, GLYCEROL, HIV-1 Protease, ... | | Authors: | Schiffer, C.A, Mittal, S, Bandaranayake, R.M. | | Deposit date: | 2010-09-22 | | Release date: | 2011-09-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural and thermodynamic basis of amprenavir/darunavir and atazanavir resistance in HIV-1 protease with mutations at residue 50.
J.Virol., 87, 2013
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4K5I
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with (R)-1,2-bis((2-amino-4-methylpyridin-6-yl)-methoxy)-propan-3-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6,6'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine), ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2013-04-14 | | Release date: | 2013-09-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Chiral linkers to improve selectivity of double-headed neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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5TIX
 | | Schistosoma haematobium (Blood Fluke) Sulfotransferase/R-oxamniquine Complex | | Descriptor: | ADENOSINE-3'-5'-DIPHOSPHATE, Sulfotransferase, {(2R)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol | | Authors: | Taylor, A.B, Hart, P.J. | | Deposit date: | 2016-10-03 | | Release date: | 2017-05-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structural and enzymatic insights into species-specific resistance to schistosome parasite drug therapy.
J. Biol. Chem., 292, 2017
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4R07
 | | Crystal structure of human TLR8 in complex with ORN06 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3'-O-[(R)-{[(2R,3aR,4R,6R,6aR)-6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-hydroxy-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl]uridine 5'-(dihydrogen phosphate), ... | | Authors: | Tanji, H, Ohto, U, Shibata, T, Taoka, M, Yamauchi, Y, Isobe, T, Miyake, K, Shimizu, T. | | Deposit date: | 2014-07-30 | | Release date: | 2015-01-14 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Toll-like receptor 8 senses degradation products of single-stranded RNA
Nat.Struct.Mol.Biol., 22, 2015
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4RE2
 | | Different transition state conformations for the hydrolysis of beta-mannosides and beta-glucosides in the rice Os7BGlu26 family GH1 beta-mannosidase/beta-glucosidase | | Descriptor: | (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tankrathok, A, Iglesias-Fernandez, J, Williams, R.J, Hakki, Z, Robinson, R.C, Hrmova, M, Rovira, C, Williams, S.J, Ketudat Cairns, J.R. | | Deposit date: | 2014-09-21 | | Release date: | 2015-09-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Single Glycosidase Harnesses Different Pyranoside Ring Transition State Conformations for Hydrolysis of Mannosides and Glucosides
ACS CATALYSIS, 5, 2015
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5TCM
 | | First Bromodomain from Leishmania donovani LdBPK.091320 complexed with BI-2536 | | Descriptor: | 1,2-ETHANEDIOL, 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Uncharacterized protein | | Authors: | Lin, Y.H, Hou, C.F.D, Loppnau, P, Dong, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Hui, R, Walker, J.R, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-15 | | Release date: | 2016-10-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | First Bromodomain from Leishmania donovani LdBPK.091320 complexed with BI-2536
To be published
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3C9W
 | | Crystal Structure of ERK-2 with hypothemycin covalently bound | | Descriptor: | (1aR,8S,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,13,14,15,15a-hexahydro-6H-oxireno[k][2]benzoxacyclotetradecine-6,12(1aH)-dione, Mitogen-activated protein kinase 1 | | Authors: | Rosenfeld, R.J. | | Deposit date: | 2008-02-18 | | Release date: | 2008-07-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Molecular modeling and crystal structure of ERK2-hypothemycin complexes
J.Struct.Biol., 164, 2008
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3Q77
 | | Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 2-hydroxyethyl (4R)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate, ... | | Authors: | Hansen, G, Niefind, K. | | Deposit date: | 2011-01-04 | | Release date: | 2011-05-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.998 Å) | | Cite: | Unexpected active-site flexibility in the structure of human neutrophil elastase in complex with a new dihydropyrimidone inhibitor.
J.Mol.Biol., 409, 2011
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4NYW
 | | Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand | | Descriptor: | (3R)-N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide, 1,2-ETHANEDIOL, CREB-binding protein, ... | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Rooney, T.P.C, Fedorov, O, Martin, S, Monteiro, O.P, Conway, S.J, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-12-11 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand
TO BE PUBLISHED
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4BZO
 | | Crystal structure of PIM1 in complex with a Pyrrolo-Pyrazinone inhibitor | | Descriptor: | N-[(1S)-2-AMINO-1-PHENYLETHYL]-2-[(4S)-7-(2-FLUORO-4-PYRIDINYL)-1-OXO-1,2,3,4-TETRAHYDROPYRROLO[1,2-A]PYRAZIN-4-YL]ACETAMIDE, SERINE/THREONINE-PROTEIN KINASE PIM-1 | | Authors: | Casale, E, Casuscelli, F, Ardini, E, Avanzi, N, Cervi, G, D'Anello, M, Donati, D, Faiardi, D, Ferguson, R.D, Fogliatto, G, Galvani, A, Marsiglio, A, Mirizzi, D.G, Montemartini, M, Orrenius, C, Papeo, G, Piutti, C, Salom, B, Felder, E.R. | | Deposit date: | 2013-07-29 | | Release date: | 2013-10-30 | | Last modified: | 2013-11-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery and Optimization of Pyrrolo[1,2-A]Pyrazinones Leads to Novel and Selective Inhibitors of Pim Kinases.
Bioorg.Med.Chem., 21, 2013
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4BZN
 | | Crystal structure of PIM1 in complex with a Pyrrolo(1,2-a)Pyrazinone inhibitor | | Descriptor: | N-(2,2-dimethylpropyl)-2-[1-oxo-7-(thiophen-3-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl]acetamide, SERINE/THREONINE-PROTEIN KINASE PIM-1 | | Authors: | Casale, E, Casuscelli, F, Ardini, E, Avanzi, N, Cervi, G, D'Anello, M, Donati, D, Faiardi, D, Ferguson, R.D, Fogliatto, G, Galvani, A, Marsiglio, A, Mirizzi, D.G, Montemartini, M, Orrenius, C, Papeo, G, Piutti, C, Salom, B, Felder, E.R. | | Deposit date: | 2013-07-29 | | Release date: | 2013-10-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery and Optimization of Pyrrolo[1,2-A]Pyrazinones Leads to Novel and Selective Inhibitors of Pim Kinases.
Bioorg.Med.Chem., 21, 2013
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4CAR
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-((3-Fluorophenethylamino)methyl)quinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[2-(3-fluorophenyl)ethylamino]methyl]quinolin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2013-10-08 | | Release date: | 2014-02-19 | | Last modified: | 2014-03-12 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Simplified 2-Aminoquinoline-Based Scaffold for Potent and Selective Neuronal Nitric Oxide Synthase Inhibition.
J.Med.Chem., 57, 2014
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5VR7
 | | ABA-mimicking ligand AMF1alpha in complex with ABA receptor PYL2 and PP2C HAB1 | | Descriptor: | 1-(2-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide, Abscisic acid receptor PYL2, MAGNESIUM ION, ... | | Authors: | Cao, M.-J, Zhang, Y.-L, Liu, X, Huang, H, Zhou, X.E, Wang, W.-L, Zeng, A, Zhao, C.-Z, Si, T, Du, J.-M, Wu, W.-W, Wang, F.-X, Xu, H.E, Zhu, J.-K. | | Deposit date: | 2017-05-10 | | Release date: | 2017-11-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.612 Å) | | Cite: | Combining chemical and genetic approaches to increase drought resistance in plants.
Nat Commun, 8, 2017
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5VD2
 | | crystal structure of human WEE1 kinase domain in complex with PF-03814735 | | Descriptor: | CHLORIDE ION, N-{2-[(1S,4R)-6-{[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,2,3,4-tetrahydro-1,4-epiminonaphthalen-9-yl]-2-oxoethyl}acetamide, PHOSPHATE ION, ... | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2017-04-01 | | Release date: | 2017-08-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
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