3O5X
 
 | | Crystal structure of the oncogenic tyrosine phosphatase SHP2 complexed with a salicylic acid-based small molecule inhibitor | | Descriptor: | 3-{1-[3-(biphenyl-4-ylamino)-3-oxopropyl]-1H-1,2,3-triazol-4-yl}-6-hydroxy-1-methyl-2-phenyl-1H-indole-5-carboxylic acid, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Zhang, Z.-Y, Zhang, X, He, Y, Liu, S, Yu, Z, Jiang, Z, Yang, Z, Dong, Y, Nabinger, S.C, Wu, L, Gunawan, A.M, Wang, L, Chan, R.J. | | Deposit date: | 2010-07-28 | | Release date: | 2010-08-11 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Salicylic acid based small molecule inhibitor for the oncogenic Src homology-2 domain containing protein tyrosine phosphatase-2 (SHP2).
J.Med.Chem., 53, 2010
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3RO5
 | | Crystal structure of influenza A virus nucleoprotein with ligand | | Descriptor: | Nucleocapsid protein, [4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone | | Authors: | Pearce, B.C, Edavettal, S, McDonnell, P.A, Lewis, H.A, Steinbacher, S, Baldwin, E.T, Langley, D.R, Maskos, K, Mortl, M, Kiefersauer, R. | | Deposit date: | 2011-04-25 | | Release date: | 2011-09-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Inhibition of influenza virus replication via small molecules that induce the formation of higher-order nucleoprotein oligomers.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3D9Z
 | | Use of Carbonic Anhydrase II, IX Active-Site Mimic, for the Purpose of Screening Inhibitors for Possible Anti-Cancer Properties | | Descriptor: | 5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Genis, C, Sippel, K.H, Case, N, Govindasamy, L, Agbandje-Mckenna, M, Mckenna, R. | | Deposit date: | 2008-05-28 | | Release date: | 2009-03-03 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Design of a carbonic anhydrase IX active-site mimic to screen inhibitors for possible anticancer properties
Biochemistry, 48, 2009
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6SSV
 | | The structure of serpin from Schistosoma mansoni | | Descriptor: | Serpin, putative | | Authors: | De Benedetti, S, Gourlay, L. | | Deposit date: | 2019-09-09 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.22 Å) | | Cite: | Structure, Immunoreactivity, and In Silico Epitope Determination of SmSPI S. mansoni Serpin for Immunodiagnostic Application.
Vaccines (Basel), 9, 2021
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3DCS
 | | Use of Carbonic Anhydrase II, IX Active-Site Mimic, for the Purpose of Screening Inhibitors for Possible Anti-Cancer Properties | | Descriptor: | Carbonic anhydrase 2, N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene)acetamide, ZINC ION | | Authors: | Genis, C, Sippel, K.H, Case, N, Govindasamy, L, Agbandje-Mckenna, M, Mckenna, R. | | Deposit date: | 2008-06-04 | | Release date: | 2009-03-03 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design of a carbonic anhydrase IX active-site mimic to screen inhibitors for possible anticancer properties
Biochemistry, 48, 2009
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6SM8
 | | Human jak1 kinase domain in complex with inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-6-[(3~{S})-3-[(1~{S})-2-cyano-1-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzenecarbonitrile, Tyrosine-protein kinase JAK1 | | Authors: | Read, J.A, Steuber, H. | | Deposit date: | 2019-08-21 | | Release date: | 2020-04-29 | | Last modified: | 2020-05-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of (2R)-N-[3-[2-[(3-Methoxy-1-methyl-pyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propenamide (AZD4205) as a Potent and Selective Janus Kinase 1 Inhibitor.
J.Med.Chem., 63, 2020
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3O2M
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3DCW
 | | Use of Carbonic Anhydrase II, IX Active-Site Mimic, for the Purpose of Screening Inhibitors for Possible Anti-Cancer Properties | | Descriptor: | 6-ethoxy-1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Genis, C, Sippel, K.H, Case, N, Govindasamy, L, Agbandje-Mckenna, M, Mckenna, R. | | Deposit date: | 2008-06-04 | | Release date: | 2009-03-03 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Design of a carbonic anhydrase IX active-site mimic to screen inhibitors for possible anticancer properties
Biochemistry, 48, 2009
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3FTZ
 | | Leukotriene A4 hydrolase in complex with fragment 2-(pyridin-3-ylmethoxy)aniline | | Descriptor: | 2-(pyridin-3-ylmethoxy)aniline, ACETATE ION, IMIDAZOLE, ... | | Authors: | Davies, D.R. | | Deposit date: | 2009-01-13 | | Release date: | 2010-01-05 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of 4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}-1-pyrrolidinyl]butanoic acid (DG-051) as a novel leukotriene A4 hydrolase inhibitor of leukotriene B4 biosynthesis.
J.Med.Chem., 53, 2010
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6HEA
 | | PAN-proteasome in state 3 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Majumder, P, Rudack, T, Beck, F, Baumeister, W. | | Deposit date: | 2018-08-20 | | Release date: | 2018-12-26 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (7.04 Å) | | Cite: | Cryo-EM structures of the archaeal PAN-proteasome reveal an around-the-ring ATPase cycle.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6ST3
 | | HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with 4-hydroxy-N-(4-phenoxybenzyl)-2-(1H-pyrazol-1-yl)pyrimidine-5-carboxamide | | Descriptor: | 4-oxidanyl-~{N}-[(4-phenoxyphenyl)methyl]-2-pyrazol-1-yl-pyrimidine-5-carboxamide, Egl nine homolog 1, FORMIC ACID, ... | | Authors: | Chowdhury, R, Holt-Martyn, J.P, Schofield, C.J. | | Deposit date: | 2019-09-10 | | Release date: | 2019-12-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.426 Å) | | Cite: | Structure-Activity Relationship and Crystallographic Studies on 4-Hydroxypyrimidine HIF Prolyl Hydroxylase Domain Inhibitors.
Chemmedchem, 15, 2020
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3OEW
 | | Crystal structure of wild-type InhA:NADH complex | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Molle, V, Gulten, G, Vilcheze, C, Veyron-Churlet, R, Zanella-Cleon, I, Sacchettini, J.C, Jacobs Jr, W.R, Kremer, L. | | Deposit date: | 2010-08-13 | | Release date: | 2010-12-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Phosphorylation of InhA inhibits mycolic acid biosynthesis and growth of Mycobacterium tuberculosis.
Mol.Microbiol., 78, 2010
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3OF2
 | | Crystal structure of InhA_T266D:NADH complex | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Molle, V, Gulten, G, Vilcheze, C, Veyron-Churlet, R, Zanella-Cleon, I, Sacchettini, J.C, Jacobs Jr, W.R, Kremer, L. | | Deposit date: | 2010-08-13 | | Release date: | 2010-12-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Phosphorylation of InhA inhibits mycolic acid biosynthesis and growth of Mycobacterium tuberculosis.
Mol.Microbiol., 78, 2010
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4GOG
 | | Crystal structure of the GES-1 imipenem acyl-enzyme complex | | Descriptor: | (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase GES-1, IODIDE ION, ... | | Authors: | Smith, C.A, Vakulenko, S.B, Munoz, J. | | Deposit date: | 2012-08-20 | | Release date: | 2013-07-24 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structural basis for progression toward the carbapenemase activity in the GES family of beta-lactamases.
J.Am.Chem.Soc., 134, 2012
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6H15
 | | Structure of LRP6 P3E3P4E4 in complex with VHH L-P2-B10 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Gros, P, van Scherpenzeel, R.C. | | Deposit date: | 2018-07-11 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Anti-LRP5/6 VHHs promote differentiation of Wnt-hypersensitive intestinal stem cells.
Nat Commun, 10, 2019
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3OTS
 | | MDR769 HIV-1 protease complexed with MA/CA hepta-peptide | | Descriptor: | MA/CA substrate peptide, Multi-drug resistant HIV-1 protease | | Authors: | Liu, Z, Wang, Y, Brunzelle, J, Kovari, I.A, Kovari, L.C. | | Deposit date: | 2010-09-13 | | Release date: | 2011-03-30 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Nine Crystal Structures Determine the Substrate Envelope of the MDR HIV-1 Protease.
Protein J., 30, 2011
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3OTY
 | | MDR769 HIV-1 protease complexed with RT/RH hepta-peptide | | Descriptor: | MDR HIV-1 protease, RT/RH substrate peptide | | Authors: | Liu, Z, Wang, Y, Brunzelle, J, Kovari, I.A, Kovari, L.C. | | Deposit date: | 2010-09-14 | | Release date: | 2011-03-30 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Nine Crystal Structures Determine the Substrate Envelope of the MDR HIV-1 Protease.
Protein J., 30, 2011
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3OUA
 | | MDR769 HIV-1 protease complexed with p1/p6 hepta-peptide | | Descriptor: | HIV-1 protease, p1/p6 substrate peptide | | Authors: | Liu, Z, Wang, Y, Brunzelle, J, Kovari, I.A, Kovari, L.C. | | Deposit date: | 2010-09-14 | | Release date: | 2011-03-30 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Nine Crystal Structures Determine the Substrate Envelope of the MDR HIV-1 Protease.
Protein J., 30, 2011
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4LA7
 | | X-ray crystal structure of the PYL2-quinabactin-Hab1 ternary complex | | Descriptor: | ACETATE ION, Abscisic acid receptor PYL2, GLYCEROL, ... | | Authors: | Peterson, F.C, Volkman, B.F, Cutler, S.R. | | Deposit date: | 2013-06-19 | | Release date: | 2013-08-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Activation of dimeric ABA receptors elicits guard cell closure, ABA-regulated gene expression, and drought tolerance.
Proc.Natl.Acad.Sci.USA, 110, 2013
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3P2B
 | | Crystal Structure of PI3K gamma with 3-(2-morpholino-6-(pyridin-3-ylamino)pyrimidin-4-yl)phenol | | Descriptor: | 3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Knapp, M.S, Elling, R.A, Ornelas, E. | | Deposit date: | 2010-10-01 | | Release date: | 2011-08-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Identification and structure-activity relationship of 2-morpholino 6-(3-hydroxyphenyl) pyrimidines, a class of potent and selective PI3 kinase inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3PPM
 | | Crystal Structure of a Noncovalently Bound alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to a Humanized Variant of Fatty Acid Amide Hydrolase | | Descriptor: | 1-DODECANOL, 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one, CHLORIDE ION, ... | | Authors: | Mileni, M, Han, G.W, Boger, D.L, Stevens, R.C. | | Deposit date: | 2010-11-24 | | Release date: | 2011-11-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Fluoride-mediated capture of a noncovalent bound state of a reversible covalent enzyme inhibitor: X-ray crystallographic analysis of an exceptionally potent alpha-ketoheterocycle inhibitor of fatty acid amide hydrolase.
J.Am.Chem.Soc., 133, 2011
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6SMB
 | | Human jak1 kinase domain in complex with inhibitor | | Descriptor: | Tyrosine-protein kinase JAK1, ~{N}-[3-[2-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-5-methyl-pyrimidin-4-yl]-1~{H}-indol-7-yl]-2-methyl-pyridine-3-carboxamide | | Authors: | Read, J.A, Steuber, H. | | Deposit date: | 2019-08-21 | | Release date: | 2020-04-29 | | Last modified: | 2020-05-27 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Discovery of (2R)-N-[3-[2-[(3-Methoxy-1-methyl-pyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propenamide (AZD4205) as a Potent and Selective Janus Kinase 1 Inhibitor.
J.Med.Chem., 63, 2020
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3OU1
 | | MDR769 HIV-1 protease complexed with RH/IN hepta-peptide | | Descriptor: | MDR HIV-1 protease, RH/IN substrate peptide | | Authors: | Liu, Z, Wang, Y, Brunzelle, J, Kovari, I.A, Kovari, L.C. | | Deposit date: | 2010-09-14 | | Release date: | 2011-03-30 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Nine Crystal Structures Determine the Substrate Envelope of the MDR HIV-1 Protease.
Protein J., 30, 2011
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3OWK
 | | Human CK2 catalytic domain in complex with a benzopyridoindole derivative inhibitor | | Descriptor: | 7-chloro-10-methyl-11H-benzo[g]pyrido[4,3-b]indol-3-ol, CSNK2A1 protein, SULFATE ION | | Authors: | Reiser, J.-B, Prudent, R, Cochet, C. | | Deposit date: | 2010-09-20 | | Release date: | 2010-12-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Antitumor activity of pyridocarbazole and benzopyridoindole derivatives that inhibit protein kinase CK2.
Cancer Res., 70, 2010
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3FZP
 | | Crystal structure of PYK2 complexed with ATPgS | | Descriptor: | PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Protein tyrosine kinase 2 beta, SULFATE ION | | Authors: | Han, S. | | Deposit date: | 2009-01-26 | | Release date: | 2009-03-31 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural characterization of proline-rich tyrosine kinase 2 (PYK2) reveals a unique (DFG-out) conformation and enables inhibitor design.
J.Biol.Chem., 284, 2009
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