8GUZ
 
 | | Crystal structure of anti-FIXa IgG fab with FAST-Ig mutations | | Descriptor: | 1,2-ETHANEDIOL, Anti-factor IXa IgG fab heavy chain, Anti-factor IXa IgG fab light chain | | Authors: | Koga, H, Yamano, T, Fukami, T.A, Sampei, Z, Shiraiwa, H, Torizawa, T. | | Deposit date: | 2022-09-14 | | Release date: | 2023-06-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Efficient production of bispecific antibody by FAST-Ig TM and its application to NXT007 for the treatment of hemophilia A.
Mabs, 15, 2023
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8GV0
 | | Crystal structure of anti-FIXa IgG fab without FAST-Ig mutations | | Descriptor: | Anti-factor IXa IgG fab heavy chain, Anti-factor IXa IgG fab light chain | | Authors: | Koga, H, Yamano, T, Fukami, T.A, Sampei, Z, Shiraiwa, H, Torizawa, T. | | Deposit date: | 2022-09-14 | | Release date: | 2023-06-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.192 Å) | | Cite: | Efficient production of bispecific antibody by FAST-Ig TM and its application to NXT007 for the treatment of hemophilia A.
Mabs, 15, 2023
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2I03
 | | Crystal structure of human dipeptidyl peptidase 4 (DPP IV) with potent alkynyl cyanopyrrolidine (ABT-279) | | Descriptor: | 2-[4-({2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-2-OXOETHYL}AMINO)-4-METHYLPIPERIDIN-1-YL]ISONICOTINIC ACID, Dipeptidyl peptidase 4 | | Authors: | Longenecker, K.L, Madar, D.J. | | Deposit date: | 2006-08-09 | | Release date: | 2006-12-12 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of 2-[4-{{2-(2S,5R)-2-cyano-5-ethynyl-1-pyrrolidinyl]-2-oxoethyl]amino]- 4-methyl-1-piperidinyl]-4-pyridinecarboxylic acid (ABT-279): a very potent, selective, effective, and well-tolerated inhibitor of dipeptidyl peptidase-IV, useful for the treatment of diabetes.
J.Med.Chem., 49, 2006
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3SKB
 | | Structural characterization of a GII.4 2004 norovirus variant (TCH05) | | Descriptor: | Capsid | | Authors: | Shanker, S, Choi, J.-M, Sankaran, B, Atmar, R.L, Estes, M.K, Prasad, B.V.V. | | Deposit date: | 2011-06-22 | | Release date: | 2011-07-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.22 Å) | | Cite: | Structural Analysis of Histo-Blood Group Antigen Binding Specificity in a Norovirus GII.4 Epidemic Variant: Implications for Epochal Evolution.
J.Virol., 85, 2011
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2VHD
 | | Crystal Structure Of The Di-Haem Cytochrome C Peroxidase From Pseudomonas aeruginosa - Mixed Valence Form | | Descriptor: | CALCIUM ION, CYTOCHROME C551 PEROXIDASE, HEME C | | Authors: | Echalier, A, Brittain, T, Wright, J, Boycheva, S, Mortuza, G.B, Fulop, V, Watmough, N.J. | | Deposit date: | 2007-11-20 | | Release date: | 2008-02-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Redox-Linked Structural Changes Associated with the Formation of a Catalytically Competent Form of the Diheme Cytochrome C Peroxidase from Pseudomonas Aeruginosa
Biochemistry, 47, 2008
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8GMC
 | | CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 COMPLEXED WITH 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine | | Descriptor: | 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine, AP2-associated protein kinase 1, SULFATE ION | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2023-03-24 | | Release date: | 2023-07-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of pyrrolo[2,1- f ][1,2,4]triazine-based inhibitors of adaptor protein 2-associated kinase 1 for the treatment of pain.
Med.Chem.Res., 2023
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8GMD
 | | CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 COMPLEXED WITH (5P)-3-({(8R)-5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-[2-(propan-2-yl)-2H-tetrazol-5-yl]phenol | | Descriptor: | (5P)-3-({(8R)-5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-[2-(propan-2-yl)-2H-tetrazol-5-yl]phenol, AP2-associated protein kinase 1, SULFATE ION | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2023-03-24 | | Release date: | 2023-07-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of pyrrolo[2,1- f ][1,2,4]triazine-based inhibitors of adaptor protein 2-associated kinase 1 for the treatment of pain.
Med.Chem.Res., 2023
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5DWU
 | | Beta common receptor in complex with a Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Cytokine receptor common subunit beta, Fab - Heavy Chain, ... | | Authors: | Dhagat, U, Parker, M.W. | | Deposit date: | 2015-09-23 | | Release date: | 2015-12-30 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.97 Å) | | Cite: | CSL311, a novel, potent, therapeutic monoclonal antibody for the treatment of diseases mediated by the common beta chain of the IL-3, GM-CSF and IL-5 receptors.
Mabs, 8, 2016
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3VJK
 | | Crystal structure of human depiptidyl peptidase IV (DPP-4) in complex with MP-513 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, ... | | Authors: | Akahoshi, F, Kishida, H, Miyaguchi, I, Yoshida, T, Ishii, S. | | Deposit date: | 2011-10-24 | | Release date: | 2012-10-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Discovery and preclinical profile of teneligliptin (3-[(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-ylcarbonyl]thiazolidine): A highly potent, selective, long-lasting and orally active dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes
Bioorg.Med.Chem., 20, 2012
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3UFY
 | | AKR1C3 complex with R-naproxen | | Descriptor: | (2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid, 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, ... | | Authors: | Squire, C.J, Flanagan, J.U, Yosaatmadja, Y, Teague, R.M, Chai, M. | | Deposit date: | 2011-11-01 | | Release date: | 2012-08-15 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
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5E5T
 | | Quasi-racemic snakin-1 in P1 after radiation damage | | Descriptor: | 1,2-ETHANEDIOL, D- snakin-1, FORMIC ACID, ... | | Authors: | Yeung, H, Squire, C.J, Yosaatmadja, Y, Panjikar, S, Baker, E.N, Harris, P.W.R, Brimble, M.A. | | Deposit date: | 2015-10-09 | | Release date: | 2016-05-18 | | Last modified: | 2016-07-20 | | Method: | X-RAY DIFFRACTION (1.572 Å) | | Cite: | Radiation Damage and Racemic Protein Crystallography Reveal the Unique Structure of the GASA/Snakin Protein Superfamily.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5EPM
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3UWE
 | | AKR1C3 complexed with 3-phenoxybenzoic acid | | Descriptor: | 1,2-ETHANEDIOL, 3-phenoxybenzoic acid, Aldo-keto reductase family 1 member C3, ... | | Authors: | Jackson, V.J, Yosaatmadja, Y, Flanagan, J.U, Squire, C.J. | | Deposit date: | 2011-12-01 | | Release date: | 2012-04-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Structure of AKR1C3 with 3-phenoxybenzoic acid bound
Acta Crystallogr.,Sect.F, 68, 2012
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2W0H
 | | X ray structure of Leishmania infantum Trypanothione reductase in complex with antimony and NADPH | | Descriptor: | ANTIMONY (III) ION, FLAVIN-ADENINE DINUCLEOTIDE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Baiocco, P, Colotti, G, Franceschini, S, Ilari, A. | | Deposit date: | 2008-08-18 | | Release date: | 2009-04-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Molecular Basis of Antimony Treatment in Leishmaniasis.
J.Med.Chem., 52, 2009
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4FM7
 | | Crystal Structure of BACE with Compound 14g | | Descriptor: | 4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol, Beta-secretase 1, ZINC ION | | Authors: | Vajdos, F.F, Varghese, A.H. | | Deposit date: | 2012-06-15 | | Release date: | 2012-10-03 | | Last modified: | 2013-06-19 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Spirocyclic sulfamides as beta-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors.
J.Med.Chem., 55, 2012
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5N7T
 | | Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5,6-dichloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid | | Descriptor: | 3-(5,6-DICHLORO-2-OXOBENZO[D]OXAZOL-3(2H)-YL)PROPANOIC ACID, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Rowland, P. | | Deposit date: | 2017-02-21 | | Release date: | 2017-06-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | The discovery of potent and selective kynurenine 3-monooxygenase inhibitors for the treatment of acute pancreatitis.
Bioorg. Med. Chem. Lett., 27, 2017
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5E5Q
 | | Racemic snakin-1 in P21/c | | Descriptor: | Snakin-1 | | Authors: | Yeung, H, Squire, C.J, Yosaatmadja, Y, Panjikar, S, Baker, E.N, Harris, P.W.R, Brimble, M.A. | | Deposit date: | 2015-10-09 | | Release date: | 2016-05-18 | | Last modified: | 2016-07-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Radiation Damage and Racemic Protein Crystallography Reveal the Unique Structure of the GASA/Snakin Protein Superfamily.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5E5Y
 | | Quasi-racemic snakin-1 in P1 before radiation damage | | Descriptor: | 1,2-ETHANEDIOL, D- snakin-1, FORMIC ACID, ... | | Authors: | Yeung, H, Squire, C.J, Yosaatmadja, Y, Panjikar, S, Baker, E.N, Harris, P.W.R, Brimble, M.A. | | Deposit date: | 2015-10-09 | | Release date: | 2016-05-18 | | Last modified: | 2016-07-20 | | Method: | X-RAY DIFFRACTION (1.506 Å) | | Cite: | Radiation Damage and Racemic Protein Crystallography Reveal the Unique Structure of the GASA/Snakin Protein Superfamily.
Angew.Chem.Int.Ed.Engl., 55, 2016
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2NAF
 | | Solution structure of peptidyl-tRNA hydrolase from Mycobacterium smegmatis | | Descriptor: | Peptidyl-tRNA hydrolase | | Authors: | Yadav, R, Pathak, P, Fatma, F, Kabra, A, Pulavarti, S, Jain, A, Kumar, A, Shukla, V, Arora, A. | | Deposit date: | 2015-12-23 | | Release date: | 2017-01-11 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural characterization of peptidyl-tRNA hydrolase from Mycobacterium smegmatis by NMR spectroscopy.
Biochim.Biophys.Acta, 1864, 2016
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4HWW
 | | Crystal structure of human Arginase-1 complexed with inhibitor 9 | | Descriptor: | Arginase-1, MANGANESE (II) ION, [(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-) | | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Whitehouse, D.L, Golebiowski, A, Ji, M, Zhang, M, Beckett, P, Sheeler, R, Andreoli, M, Conway, B, Mahboubi, K, Schroeter, H, Van Zandt, M.C, Podjarny, A. | | Deposit date: | 2012-11-09 | | Release date: | 2013-03-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.298 Å) | | Cite: | Discovery of (R)-2-Amino-6-borono-2-(2-(piperidin-1-yl)ethyl)hexanoic Acid and Congeners As Highly Potent Inhibitors of Human Arginases I and II for Treatment of Myocardial Reperfusion Injury.
J.Med.Chem., 56, 2013
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2JK6
 | | Structure of Trypanothione Reductase from Leishmania infantum | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION, TRYPANOTHIONE REDUCTASE | | Authors: | Baiocco, P, Colotti, G, Franceschini, S, Ilari, A. | | Deposit date: | 2008-08-21 | | Release date: | 2009-04-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Molecular Basis of Antimony Treatment in Leishmaniasis.
J.Med.Chem., 52, 2009
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4XAU
 | | Crystal structure of AtS13 from Actinomadura melliaura | | Descriptor: | PYRIDOXAL-5'-PHOSPHATE, Putative aminotransferase | | Authors: | Wang, F, Singh, S, Xu, W, Thorson, J.S, Phillips Jr, G.N, Enzyme Discovery for Natural Product Biosynthesis (NatPro) | | Deposit date: | 2014-12-15 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.0012 Å) | | Cite: | Structural characterization of AtmS13, a putative sugar aminotransferase involved in indolocarbazole AT2433 aminopentose biosynthesis.
Proteins, 83, 2015
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3HQY
 | | Discovery of novel inhibitors of PDE10A | | Descriptor: | 2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Pandit, J, Marr, E.S. | | Deposit date: | 2009-06-08 | | Release date: | 2009-08-04 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of a Novel Class of Phosphodiesterase 10A Inhibitors and Identification of Clinical Candidate 2-[4-(1-Methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline (PF-2545920) for the Treatment of Schizophrenia
J.Med.Chem., 52, 2009
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3HQZ
 | | Discovery of novel inhibitors of PDE10A | | Descriptor: | 2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Pandit, J, Marr, E.S. | | Deposit date: | 2009-06-08 | | Release date: | 2009-08-04 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of a Novel Class of Phosphodiesterase 10A Inhibitors and Identification of Clinical Candidate 2-[4-(1-Methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline (PF-2545920) for the Treatment of Schizophrenia
J.Med.Chem., 52, 2009
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3G1Q
 | | Crystal structure of sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in ligand free state | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Sterol 14-alpha-demethylase | | Authors: | Lepesheva, G.I, Hargrove, T.Y, Harp, J, Wawrzak, Z, Waterman, M.R, Park, H. | | Deposit date: | 2009-01-30 | | Release date: | 2009-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Crystal structures of Trypanosoma brucei sterol 14alpha-demethylase and implications for selective treatment of human infections.
J.Biol.Chem., 285, 2010
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