5D5H
 
 | | Crystal structure of Mycobacterium tuberculosis Topoisomerase I | | Descriptor: | ACETATE ION, DNA topoisomerase 1, GLYCEROL, ... | | Authors: | Tan, K, Cheng, B, Tse-Dinh, Y.C. | | Deposit date: | 2015-08-10 | | Release date: | 2015-12-16 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Insights from the Structure of Mycobacterium tuberculosis Topoisomerase I with a Novel Protein Fold.
J.Mol.Biol., 428, 2016
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4K1J
 | | Induced opening of influenza virus neuraminidase N2 150-loop suggests an important role in inhibitor binding | | Descriptor: | (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Wu, Y, Gao, F, Qi, J.X, Gao, G.F. | | Deposit date: | 2013-04-05 | | Release date: | 2013-06-05 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Induced opening of influenza virus neuraminidase N2 150-loop suggests an important role in inhibitor binding
Sci Rep, 3, 2013
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5YA0
 | | Crystal structure of LsrK and HPr complex | | Descriptor: | Autoinducer-2 kinase, HEXANE-1,6-DIOL, PHOSPHATE ION, ... | | Authors: | Ryu, K.S, Ha, J.H. | | Deposit date: | 2017-08-29 | | Release date: | 2018-07-11 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.997 Å) | | Cite: | Evidence of link between quorum sensing and sugar metabolism inEscherichia colirevealed via cocrystal structures of LsrK and HPr
Sci Adv, 4, 2018
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5ZAN
 | | Crystal Structure of Aurora-A in complex with a new Quinazoline inhibitor | | Descriptor: | 7-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]quinazolin-4-amine, Aurora kinase A | | Authors: | Cheng, B, Lu, G, Zhou, H. | | Deposit date: | 2018-02-07 | | Release date: | 2019-02-13 | | Last modified: | 2025-09-24 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Optimization of Novel Quinazolines as Potent Aurora Kinase Inhibitors for Triple-Negative Breast Cancer Treatment.
J.Med.Chem., 68, 2025
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7G89
 | | ARHGEF2 PanDDA analysis group deposition -- ARHGEF2 and RhoA in complex with Z1192341021 | | Descriptor: | 1-(5-amino-2H-isoindol-2-yl)ethan-1-one, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | Authors: | Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. | | Deposit date: | 2023-06-22 | | Release date: | 2023-07-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | ARHGEF2 PanDDA analysis group deposition
To Be Published
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2BAQ
 | | p38alpha bound to Ro3201195 | | Descriptor: | Mitogen-activated protein kinase 14, [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE | | Authors: | Gerhardt, S, Pauptit, R.A, Breed, J, Read, J, Tucker, J, Norman, R.A. | | Deposit date: | 2005-10-14 | | Release date: | 2005-12-06 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Prevention of MKK6-Dependent Activation by Binding to p38alpha MAP Kinase.
Biochemistry, 44, 2005
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2WKQ
 | | Structure of a photoactivatable Rac1 containing the Lov2 C450A Mutant | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Wu, Y.I, Frey, D, Lungu, O.I, Jaehrig, A, Schlichting, I, Kuhlman, B, Hahn, K.M. | | Deposit date: | 2009-06-16 | | Release date: | 2009-08-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Genetically Encoded Photoactivatable Rac Controls the Motility of Living Cells.
Nature, 461, 2009
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5ZML
 | | Stapled-peptides tailored against initiation of translation | | Descriptor: | 1,2-ETHANEDIOL, ACE-LYS-LYS-ARG-TYR-SER-ARG-MK8-GLN-LEU-LEU-MK8-PHE-ARG-ARG, Eukaryotic translation initiation factor 4E, ... | | Authors: | Lama, D, Liberator, A, Frosi, Y, Nakhle, J, Tsomia, N, Bashir, T, Lane, D.P, Brown, C.J, Verma, C.S, Auvin, S, Yano, J. | | Deposit date: | 2018-04-04 | | Release date: | 2019-02-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural insights reveal a recognition feature for tailoring hydrocarbon stapled-peptides against the eukaryotic translation initiation factor 4E protein.
Chem Sci, 10, 2019
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2WOS
 | | Structure of human S100A7 in complex with 2,6 ANS | | Descriptor: | 6-[(1E)-CYCLOHEXA-2,4-DIEN-1-YLIDENEAMINO]NAPHTHALENE-2-SULFONATE, CALCIUM ION, PROTEIN S100-A7, ... | | Authors: | Leon, R, Murray, J.I, Cragg, G, Farnell, B, Pace, T.C, Bohne, C, Boulanger, M.J, Hof, F. | | Deposit date: | 2009-07-27 | | Release date: | 2009-10-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Identification and Characterization of Binding Sites on S100A7, a Participant in Cancer and Inflammation Pathways.
Biochemistry, 48, 2009
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4ARB
 | | Mus musculus Acetylcholinesterase in complex with (S)-C5685 at 2.25 A resolution. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(DIMETHYLAMINO)-N-{[(2S)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE, ACETYLCHOLINESTERASE, ... | | Authors: | Berg, L, Niemiec, M.S, Qian, W, Andersson, C.D, WittungStafshede, P, Ekstrom, F, Linusson, A. | | Deposit date: | 2012-04-23 | | Release date: | 2012-11-28 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Similar But Different: Thermodynamic and Structural Characterization of a Pair of Enantiomers Binding to Acetylcholinesterase.
Angew.Chem.Int.Ed.Engl., 51, 2012
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6VDR
 | | Crystal Structure of Dehaloperoxidase B in Complex with cofactor Iron(III) Deuteroporphyrin IX and Substrate 4-bromophenol | | Descriptor: | 1,2-ETHANEDIOL, 4-BROMOPHENOL, Dehaloperoxidase B, ... | | Authors: | Ghiladi, R.A, de Serrano, V.S, McGuire, A, Malewschik, T. | | Deposit date: | 2019-12-27 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Nonnative Heme Incorporation into Multifunctional Globin Increases Peroxygenase Activity an Order and Magnitude Compared to Native Enzyme
To Be Published
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5WDG
 | | Acetolactate Synthase from Klebsiella pneumoniae in Complex with a Reaction Intermediate | | Descriptor: | (2S,3S)-2,3-dihydroxy-3-[(7S,8R,9aS)-8-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2,7-dimethyl-5,7,8,10-tetrahydro-9aH-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-9a-yl]-2-methylbutanoic acid, Acetolactate synthase, catabolic, ... | | Authors: | Latta, A.J, Andrews, F.H, McLeish, M.J. | | Deposit date: | 2017-07-05 | | Release date: | 2018-07-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Acetolactate Synthase from Klebsiella pneumoniae in Complex with Mechanism-Based Inhibitor
To Be Published
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7G8N
 | | ARHGEF2 PanDDA analysis group deposition -- ARHGEF2 and RhoA in complex with Z1262549981 | | Descriptor: | 1-anilinocyclopropane-1-carboxylic acid, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | Authors: | Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. | | Deposit date: | 2023-06-22 | | Release date: | 2023-07-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | ARHGEF2 PanDDA analysis group deposition
To Be Published
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6VGY
 | | 2.05 A resolution structure of MERS 3CL protease in complex with inhibitor 6b | | Descriptor: | N~2~-{[(trans-4-ethylcyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide, Orf1a protein | | Authors: | Lovell, S, Battaile, K.P, Kashipathy, M.M, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-01-09 | | Release date: | 2020-08-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice.
Sci Transl Med, 12, 2020
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4ACG
 | | GSK3b in complex with inhibitor | | Descriptor: | 2-AMINO-5-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-N-[4-(PYRROLIDIN-1-YLMETHYL)PYRIDIN-3-YL]PYRIDINE-3-CARBOXAMIDE, GLYCOGEN SYNTHASE KINASE-3 BETA | | Authors: | Xue, Y, Ormo, M. | | Deposit date: | 2011-12-15 | | Release date: | 2012-05-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of novel potent and highly selective glycogen synthase kinase-3 beta (GSK3 beta ) inhibitors for Alzheimer's disease: design, synthesis, and characterization of pyrazines.
J. Med. Chem., 55, 2012
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4RDV
 | | The structure of N-formimino-L-Glutamate Iminohydrolase from Pseudomonas aeruginosa complexed with N-formimino-L-Aspartate | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, N-FORMIMINO-L-GLUTAMATE IMINOHYDROLASE, ... | | Authors: | Fedorov, A.A, Fedorov, E.V, Marti-Arbona, R, Raushel, F.M, Almo, S.C. | | Deposit date: | 2014-09-19 | | Release date: | 2014-10-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | The structure of N-formimino-L-Glutamate Iminohydrolase from Pseudomonas aeruginosa complexed with N-formimino-L-Aspartate
To be Published
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7G8L
 | | ARHGEF2 PanDDA analysis group deposition -- ARHGEF2 and RhoA in complex with Z1251207602 | | Descriptor: | 1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | Authors: | Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. | | Deposit date: | 2023-06-22 | | Release date: | 2023-07-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | ARHGEF2 PanDDA analysis group deposition
To Be Published
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2ZHM
 | | Crystal structure of human galectin-9 N-terminal CRD in complex with N-acetyllactosamine trimer (crystal 1) | | Descriptor: | (R)-1-PARA-NITRO-PHENYL-2-AZIDO-ETHANOL, Galectin-9, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Nagae, M, Nishi, N, Murata, T, Usui, T, Nakamura, T, Wakatsuki, S, Kato, R. | | Deposit date: | 2008-02-06 | | Release date: | 2008-12-30 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structural analysis of the recognition mechanism of poly-N-acetyllactosamine by the human galectin-9 N-terminal carbohydrate recognition domain.
Glycobiology, 19, 2009
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7G8Z
 | | ARHGEF2 PanDDA analysis group deposition -- ARHGEF2 and RhoA in complex with Z1493056027 | | Descriptor: | 1-[(2R)-1-(methanesulfonyl)pyrrolidin-2-yl]methanamine, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | Authors: | Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. | | Deposit date: | 2023-06-22 | | Release date: | 2023-07-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.509 Å) | | Cite: | ARHGEF2 PanDDA analysis group deposition
To Be Published
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2X9E
 | | HUMAN MPS1 IN COMPLEX WITH NMS-P715 | | Descriptor: | DUAL SPECIFICITY PROTEIN KINASE TTK, N-(2,6-DIETHYLPHENYL)-1-METHYL-8-({4-[(1-METHYLPIPERIDIN-4-YL)CARBAMOYL]-2-(TRIFLUOROMETHOXY)PHENYL}AMINO)-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE | | Authors: | Colombo, R, Caldarelli, M, Mennecozzi, M, Giorgini, M.L, Sola, F, Cappella, P, Perrera, C, DePaolini, S.R, Rusconi, L, Cucchi, U, Avanzi, N, Bertrand, J.A, Bossi, R.T, Pesenti, E, Galvani, A, Isacchi, A, Colotta, F, Donati, D, Moll, J. | | Deposit date: | 2010-03-17 | | Release date: | 2010-12-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Targeting the Mitotic Checkpoint for Cancer Therapy with Nms-P715, an Inhibitor of Mps1 Kinase.
Cancer Res., 70, 2010
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4TU9
 | | STRUCTURE OF U2AF65 VARIANT WITH BRU5G6 DNA | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, DNA (5'-D(*UP*UP*UP*UP*(BRU)P*DG*U)-3'), GLYCEROL, ... | | Authors: | Jenkins, J.L, McLaughlin, K.J, Agrawal, A.A, Kielkopf, C.L. | | Deposit date: | 2014-06-24 | | Release date: | 2014-11-26 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.992 Å) | | Cite: | Structure-guided U2AF65 variant improves recognition and splicing of a defective pre-mRNA.
Proc.Natl.Acad.Sci.USA, 111, 2014
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5UIG
 | | Crystal structure of adenosine A2A receptor bound to a novel triazole-carboximidamide antagonist | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-amino-N-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboximidamide, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | | Authors: | Sun, B, Bachhawat, P, Ling-Hon Chu, M, Ceska, T, Sands, Z, Lebon, F, Kobilka, T.S, Kobilka, B. | | Deposit date: | 2017-01-13 | | Release date: | 2017-02-08 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Crystal structure of the adenosine A2A receptor bound to an antagonist reveals a potential allosteric pocket.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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7G9P
 | | PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z1619958679 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3-fluoro-N-(2-hydroxy-6-methylphenyl)pyridine-4-carboxamide, ... | | Authors: | Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-07-03 | | Release date: | 2023-07-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.743 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7G9Z
 | | PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z1216822028 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 2-(propan-2-yl)-1H-pyrrolo[3,2-b]pyridine, ... | | Authors: | Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-07-03 | | Release date: | 2023-07-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.622 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7G9Q
 | | PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z751811134 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, N,N-dimethylpyridine-3-sulfonamide, ... | | Authors: | Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-07-03 | | Release date: | 2023-07-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.131 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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