6C6P
 
 | | Human squalene epoxidase (SQLE, squalene monooxygenase) structure with FAD and NB-598 | | Descriptor: | (2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Padyana, A.K, Jin, L. | | Deposit date: | 2018-01-19 | | Release date: | 2019-01-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure and inhibition mechanism of the catalytic domain of human squalene epoxidase.
Nat Commun, 10, 2019
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4BZ6
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with SAHA | | Descriptor: | DIMETHYLFORMAMIDE, GLYCEROL, HISTONE DEACETYLASE 8, ... | | Authors: | Marek, M, Romier, C. | | Deposit date: | 2013-07-24 | | Release date: | 2013-08-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Basis for the Inhibition of Histone Deacetylase 8 (Hdac8), a Key Epigenetic Player in the Blood Fluke Schistosoma Mansoni.
Plos Pathog., 9, 2013
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6BWP
 | | Crystal structure of Deoxy Hemoglobin in complex with beta Cys93 modifying agent, TD3 | | Descriptor: | 1H-1,2,3-triazole-5-thiol, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | | Authors: | Musayev, F.N, Safo, R.M, Safo, M.K. | | Deposit date: | 2017-12-15 | | Release date: | 2018-01-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A Triazole Disulfide Compound Increases the Affinity of Hemoglobin for Oxygen and Reduces the Sickling of Human Sickle Cells.
Mol. Pharm., 15, 2018
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4KM8
 | | Crystal structure of Sufud60 | | Descriptor: | Suppressor of fused homolog | | Authors: | Zhang, Y, Qi, X, Zhang, Z, Wu, G. | | Deposit date: | 2013-05-08 | | Release date: | 2013-11-20 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Structural insight into the mutual recognition and regulation between Suppressor of Fused and Gli/Ci.
Nat Commun, 4, 2013
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6G9N
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6FTY
 | | COMPLEMENT FACTOR D COMPLEXED WITH COMPOUND 5 | | Descriptor: | 4-[[(5~{S},7~{R})-3-azanyl-1-adamantyl]carbonylamino]-1~{H}-indole-2-carboxamide, Complement factor D, GLYCEROL | | Authors: | Ostermann, N. | | Deposit date: | 2018-02-26 | | Release date: | 2018-06-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
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4ATK
 | | MITF:E-box complex | | Descriptor: | 5'-D(*AP*GP*TP*AP*GP*CP*AP*CP*GP*TP*GP*CP*TP*AP*CP*T)-3', MICROPHTHALMIA-ASSOCIATED TRANSCRIPTION FACTOR | | Authors: | Pogenberg, V, Deineko, V, Wilmanns, M. | | Deposit date: | 2012-05-08 | | Release date: | 2012-12-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Restricted Leucine Zipper Dimerization and Specificity of DNA Recognition of the Melanocyte Master Regulator Mitf
Genes Dev., 26, 2012
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6C3N
 | | Crystal structure of BCL6 BTB domain in complex with compound 7CC5 | | Descriptor: | B-cell lymphoma 6 protein, N-(2-phenylethyl)-N'-pyridin-3-ylthiourea | | Authors: | Linhares, B, Cheng, H, Xue, F, Cierpicki, T. | | Deposit date: | 2018-01-10 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.53170586 Å) | | Cite: | Identification of Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design.
J.Med.Chem., 61, 2018
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4MW9
 | | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(3-ethynylbenzyl)amino]propyl}-3-thiophen-3-ylurea (Chem 1478) | | Descriptor: | 1-{3-[(3-ethynylbenzyl)amino]propyl}-3-thiophen-3-ylurea, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | | Deposit date: | 2013-09-24 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Plos Negl Trop Dis, 8, 2014
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4MWB
 | | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-(3-{[(2,5-dichlorothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea (Chem 1509) | | Descriptor: | 1-(3-{[(2,5-dichlorothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | | Deposit date: | 2013-09-24 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.313 Å) | | Cite: | Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Plos Negl Trop Dis, 8, 2014
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4MX9
 | | CDPK1 from Neospora caninum in complex with inhibitor UW1294 | | Descriptor: | 3-(6-ethoxynaphthalen-2-yl)-1-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Calmodulin-like domain protein kinase isoenzyme gamma, related | | Authors: | Merritt, E.A. | | Deposit date: | 2013-09-26 | | Release date: | 2013-10-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Neospora caninum Calcium-Dependent Protein Kinase 1 Is an Effective Drug Target for Neosporosis Therapy.
Plos One, 9, 2014
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4N07
 | | Crystal structure of the GluA2 ligand-binding domain (S1S2J-L483Y-N754S) in complex with glutamate and BPAM-344 at 1.87 A resolution | | Descriptor: | 4-cyclopropyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide, ACETATE ION, CACODYLATE ION, ... | | Authors: | Noerholm, A.B, Frydenvang, K, Kastrup, J.S. | | Deposit date: | 2013-10-01 | | Release date: | 2013-11-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Synthesis, pharmacological and structural characterization, and thermodynamic aspects of GluA2-positive allosteric modulators with a 3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide scaffold.
J.Med.Chem., 56, 2013
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6E05
 | | Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with cytidine triphosphate solved by precipitant-ligand exchange (crystals grown in sulfate precipitant) | | Descriptor: | ATP-dependent dethiobiotin synthetase BioD, CYTIDINE-5'-TRIPHOSPHATE, MAGNESIUM ION | | Authors: | Thompson, A.P, Wegener, K.L, Bruning, J.B, Polyak, S.W. | | Deposit date: | 2018-07-06 | | Release date: | 2018-10-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Precipitant-ligand exchange technique reveals the ADP binding mode in Mycobacterium tuberculosis dethiobiotin synthetase.
Acta Crystallogr D Struct Biol, 74, 2018
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6C6N
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6E4F
 | | Crystal structure of ARQ 531 in complex with the kinase domain of BTK | | Descriptor: | 1,2-ETHANEDIOL, 1,5-anhydro-2-{[5-(2-chloro-4-phenoxybenzene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2,3,4-trideoxy-D-erythro-hexitol, IMIDAZOLE, ... | | Authors: | Eathiraj, S. | | Deposit date: | 2018-07-17 | | Release date: | 2018-09-05 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | The BTK Inhibitor ARQ 531 Targets Ibrutinib-Resistant CLL and Richter Transformation.
Cancer Discov, 8, 2018
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4N7X
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3OXX
 | | Crystal Structure of HIV-1 I50V, A71V Protease in Complex with the Protease Inhibitor Atazanavir | | Descriptor: | (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, 1,2-ETHANEDIOL, ... | | Authors: | Schiffer, C.A, Bandaranayake, R.M. | | Deposit date: | 2010-09-22 | | Release date: | 2011-09-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.65 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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6CJV
 | | Carbonic anhydrase IX-mimic in complex with sucralose | | Descriptor: | 4-chloro-4-deoxy-alpha-D-galactopyranose-(1-2)-1,6-dichloro-1,6-dideoxy-beta-D-fructofuranose, Carbonic anhydrase 2, ZINC ION | | Authors: | Lomelino, C.L, Murray, A.B, McKenna, R. | | Deposit date: | 2018-02-26 | | Release date: | 2018-08-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.547 Å) | | Cite: | Sweet Binders: Carbonic Anhydrase IX in Complex with Sucralose.
ACS Med Chem Lett, 9, 2018
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4B99
 | | Crystal Structure of MAPK7 (ERK5) with inhibitor | | Descriptor: | 11-cyclopentyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one, MITOGEN-ACTIVATED PROTEIN KINASE 7 | | Authors: | Elkins, J.M, Wang, J, Vollmar, M, Mahajan, P, Savitsky, P, Deng, X, Gray, N.S, Pike, A.C.W, von Delft, F, Bountra, C, Arrowsmith, C, Edwards, A, Knapp, S. | | Deposit date: | 2012-09-03 | | Release date: | 2012-09-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | X-Ray Crystal Structure of Erk5 (Mapk7) in Complex with a Specific Inhibitor.
J.Med.Chem., 56, 2013
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6E6M
 | | Crystal structure of human cellular retinol-binding protein 1 in complex with cannabidiorcin (CBDO) | | Descriptor: | (1'R,2'R)-4,5'-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol, Retinol-binding protein 1 | | Authors: | Silvaroli, J.A, Horwitz, S, Banerjee, S, Kiser, P.D, Golczak, M. | | Deposit date: | 2018-07-25 | | Release date: | 2019-02-13 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Abnormal Cannabidiol Modulates Vitamin A Metabolism by Acting as a Competitive Inhibitor of CRBP1.
Acs Chem.Biol., 14, 2019
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4MVX
 | | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea (Chem 1356) | | Descriptor: | 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | | Deposit date: | 2013-09-24 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Plos Negl Trop Dis, 8, 2014
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4MWC
 | | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-(3-{[(2-methyl-1-benzothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea (Chem 1540) | | Descriptor: | 1-(3-{[(2-methyl-1-benzothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | | Deposit date: | 2013-09-24 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.649 Å) | | Cite: | Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Plos Negl Trop Dis, 8, 2014
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6CPT
 | | crystal structure of yeast caPDE2 in complex with IBMX | | Descriptor: | 3-ISOBUTYL-1-METHYLXANTHINE, MAGNESIUM ION, Phosphodiesterase, ... | | Authors: | Ke, h, Wang, Y. | | Deposit date: | 2018-03-14 | | Release date: | 2019-02-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structures of Candida albicans Phosphodiesterase 2 and Implications for Its Biological Functions.
Biochemistry, 57, 2018
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4MVY
 | | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(3-hydroxyphenyl)urea (Chem 1387) | | Descriptor: | 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(3-hydroxyphenyl)urea, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | | Deposit date: | 2013-09-24 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.314 Å) | | Cite: | Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Plos Negl Trop Dis, 8, 2014
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3P8O
 | | Crystal structure of HCV NS3/NS4A protease complexed with des-bromine analogue of BI 201335 | | Descriptor: | HCV non-structural protein 4A, HCV serine protease NS3, N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-prolinamide, ... | | Authors: | Lemke, C.T. | | Deposit date: | 2010-10-14 | | Release date: | 2011-01-26 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Combined X-ray, NMR, and kinetic analyses reveal uncommon binding characteristics of the hepatitis C virus NS3-NS4A protease inhibitor BI 201335.
J.Biol.Chem., 286, 2011
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