3FHQ
 
 | | Structure of endo-beta-N-acetylglucosaminidase A | | Descriptor: | 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL, Endo-beta-N-acetylglucosaminidase, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose | | Authors: | Jie, Y, Li, L, Shaw, N, Li, Y, Song, J, Zhang, W, Xia, C, Zhang, R, Joachimiak, A, Zhang, H.-C, Wang, L.-X, Wang, P, Liu, Z.-J. | | Deposit date: | 2008-12-10 | | Release date: | 2009-05-05 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.452 Å) | | Cite: | Structural basis and catalytic mechanism for the dual functional endo-beta-N-acetylglucosaminidase A
Plos One, 4, 2009
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4F7V
 | | Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1D (HP26) | | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 5'-{[2-({N-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]glycyl}amino)ethyl]sulfonyl}-5'-deoxyadenosine | | Authors: | Shaw, G, Shi, G, Ji, X. | | Deposit date: | 2012-05-16 | | Release date: | 2012-07-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Bisubstrate analog inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: New lead exhibits a distinct binding mode.
Bioorg.Med.Chem., 20, 2012
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4KCI
 | | Structure of neuronal nitric oxide synthase heme domain in complex with N,N'-(ethane-1,2-diylbis(3,1-phenylene))bis(thiophene-2-carboximidamide) | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N,N'-(ethane-1,2-diyldibenzene-3,1-diyl)dithiophene-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 (2.27 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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5VUP
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(((3-(5-Fluoropyridin-3-yl)propyl)amino)methyl)quinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-({[3-(5-fluoropyridin-3-yl)propyl]amino}methyl)quinolin-2-amine, 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 (1.94 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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5VUZ
 | | Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((3-(Pyridin-3-yl)propyl)amino)methyl)quinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-(((3-(PYRIDIN-3-YL)PROPYL)AMINO)METHYL)QUINOLIN-2-, Nitric oxide synthase, ... | | Authors: | Huiying, L, Thomas, L.P. | | Deposit date: | 2017-05-19 | | Release date: | 2017-08-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.97 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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5VVA
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile | | Descriptor: | 4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile, 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 (2.55 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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5VVN
 | | Structure of bovine endothelial 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, 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 (2.4 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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6K4R
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4FBX
 | | Complex structure of human protein kinase CK2 catalytic subunit crystallized in the presence of a bisubstrate inhibitor | | Descriptor: | CHLORIDE ION, Casein kinase II subunit alpha, bisubstrate inhibitor | | Authors: | Enkvist, E, Viht, K, Bischoff, N, Vahter, J, Saaver, S, Raidaru, G, Issinger, O.-G, Niefind, K, Uri, A. | | Deposit date: | 2012-05-23 | | Release date: | 2012-10-17 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | A subnanomolar fluorescent probe for protein kinase CK2 interaction studies.
Org.Biomol.Chem., 10, 2012
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5VS5
 | | ABA-mimicking ligand AMF2alpha in complex with ABA receptor PYL2 and PP2C HAB1 | | Descriptor: | 1-(2,3-difluoro-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.-W, Zeng, A, Zhao, C.-Z, Si, T, Du, J.-M, Wu, W.-W, Wang, F.-X, Xu, H.E, Zhu, J.-K. | | Deposit date: | 2017-05-11 | | Release date: | 2017-11-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Combining chemical and genetic approaches to increase drought resistance in plants.
Nat Commun, 8, 2017
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5VSQ
 | | ABA-mimicking ligand AMF2beta in complex with ABA receptor PYL2 and PP2C HAB1 | | Descriptor: | 1-(3,5-difluoro-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.X, Zhu, J.-K. | | Deposit date: | 2017-05-12 | | Release date: | 2017-11-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.618 Å) | | Cite: | Combining chemical and genetic approaches to increase drought resistance in plants.
Nat Commun, 8, 2017
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5VUR
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile | | Descriptor: | 4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile, 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 (1.97 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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5VV2
 | | Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((3-(5-Fluoropyridin-3-yl)propyl)amino)methyl)quinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-({[3-(5-fluoropyridin-3-yl)propyl]amino}methyl)quinolin-2-amine, Nitric oxide synthase, ... | | Authors: | Huiying, L, Thomas, L.P. | | Deposit date: | 2017-05-19 | | Release date: | 2017-08-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 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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4F8H
 | | X-ray Structure of the Anesthetic Ketamine Bound to the GLIC Pentameric Ligand-gated Ion Channel | | Descriptor: | (R)-ketamine, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Proton-gated ion channel, ... | | Authors: | Pan, J.J, Chen, Q, Willenbring, D, Kong, X.P, Cohen, A, Xu, Y, Tang, P. | | Deposit date: | 2012-05-17 | | Release date: | 2012-08-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Structure of the Pentameric Ligand-Gated Ion Channel GLIC Bound with Anesthetic Ketamine.
Structure, 20, 2012
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5VUK
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(((4-(Dimethylamino)benzyl)amino)methyl)quinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[({[4-(dimethylamino)phenyl]methyl}amino)methyl]quinolin-2-amine, 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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5VUV
 | | Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((3-Fluorophenyl)amino)methyl)quinolin-2-amine Dihydrochloride | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{[(3-fluorophenyl)amino]methyl}quinolin-2-amine, Nitric oxide synthase, ... | | Authors: | Huiying, L, Thomas, L.P. | | Deposit date: | 2017-05-19 | | Release date: | 2017-08-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.983 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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5VV7
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-(((3-(Pyridin-3-yl)propyl)amino)methyl)quinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-(((3-(PYRIDIN-3-YL)PROPYL)AMINO)METHYL)QUINOLIN-2-, 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 (2.2 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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3TYE
 | | Dihydropteroate Synthase in complex with DHP-STZ | | Descriptor: | 2-amino-6-methylidene-6,7-dihydropteridin-4(3H)-one, 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide, 4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide, ... | | Authors: | Yun, M.-K, White, S.W. | | Deposit date: | 2011-09-24 | | Release date: | 2012-03-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Catalysis and sulfa drug resistance in dihydropteroate synthase.
Science, 335, 2012
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3FKL
 | | P38 kinase crystal structure in complex with RO9552 | | Descriptor: | Mitogen-activated protein kinase 14, N-cyclopropyl-4-methyl-3-[8-methyl-7-oxo-2-(tetrahydro-2H-pyran-4-ylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl]benzamide | | Authors: | Kuglstatter, A, Ghate, M. | | Deposit date: | 2008-12-17 | | Release date: | 2009-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity
To be Published
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4GTO
 | | FTase in complex with BMS analogue 14 | | Descriptor: | 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl trifluoromethanesulfonate, DIMETHYL SULFOXIDE, FARNESYL DIPHOSPHATE, ... | | Authors: | Guo, Z, Stigter, E.A, Bon, R.S, Waldmann, H, Blankenfeldt, W, Goody, R.S. | | Deposit date: | 2012-08-29 | | Release date: | 2012-10-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Development of Selective, Potent RabGGTase Inhibitors
J.Med.Chem., 55, 2012
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4GTT
 | | Engineered RabGGTase in complex with BMS analogue 12 | | Descriptor: | 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate, CALCIUM ION, Geranylgeranyl transferase type-2 subunit alpha, ... | | Authors: | Guo, Z, Stigter, E.A, Bon, R.S, Waldmann, H, Blankenfeldt, W, Goody, R.S. | | Deposit date: | 2012-08-29 | | Release date: | 2012-10-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Development of Selective, Potent RabGGTase Inhibitors
J.Med.Chem., 55, 2012
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5H6U
 | | Structure of alginate-binding protein AlgQ2 in complex with an alginate pentasaccharide | | Descriptor: | AlgQ2, CALCIUM ION, beta-D-mannopyranuronic acid-(1-4)-beta-D-mannopyranuronic acid-(1-4)-beta-D-mannopyranuronic acid-(1-4)-beta-D-mannopyranuronic acid-(1-4)-beta-D-mannopyranuronic acid | | Authors: | Uenishi, K, Kaneko, A, Maruyama, Y, Mikami, B, Murata, K, Hashimoto, W. | | Deposit date: | 2016-11-15 | | Release date: | 2017-08-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.006 Å) | | Cite: | A solute-binding protein in the closed conformation induces ATP hydrolysis in a bacterial ATP-binding cassette transporter involved in the import of alginate
J. Biol. Chem., 292, 2017
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3GPE
 | | Crystal Structure Analysis of PKC (alpha)-C2 domain complexed with Ca2+ and PtdIns(4,5)P2 | | Descriptor: | CALCIUM ION, PHOSPHATE ION, Protein kinase C alpha type, ... | | Authors: | Ferrer-Orta, C, Querol-Audi, J, Fita, I, Verdaguer, N. | | Deposit date: | 2009-03-23 | | Release date: | 2009-05-05 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and mechanistic insights into the association of PKCalpha-C2 domain to PtdIns(4,5)P2.
Proc.Natl.Acad.Sci.USA, 106, 2009
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5SNY
 | | PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z1827602749 | | Descriptor: | (2S,3S)-3-methyl-N-(1,2,3-thiadiazol-5-yl)tetrahydrofuran-2-carboxamide (non-preferred name), 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Brenk, R, Georgiou, C. | | Deposit date: | 2022-05-30 | | Release date: | 2023-12-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | PanDDA analysis group deposition
Chemrxiv, 2023
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3HAC
 | | The structure of DPP-4 in complex with piperidine fused imidazopyridine 34 | | Descriptor: | (7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo[1,2-a:4,5-c']dipyridin-7-amine, 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: | 2009-05-01 | | Release date: | 2009-07-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Aminopiperidine-fused imidazoles as dipeptidyl peptidase-IV inhibitors
Bioorg.Med.Chem.Lett., 19, 2009
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