6ZCW
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3JVS
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![BU of 3jvs by Molmil](/molmil-images/mine/3jvs) | Characterization of the Chk1 allosteric inhibitor binding site | Descriptor: | 2-[(4-tert-butyl-3-nitrophenyl)carbonyl]-N-naphthalen-1-ylhydrazinecarboxamide, Serine/threonine-protein kinase Chk1 | Authors: | Chen, P. | Deposit date: | 2009-09-17 | Release date: | 2009-10-06 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Characterization of the CHK1 allosteric inhibitor binding site. Biochemistry, 48, 2009
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1PPZ
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![BU of 1ppz by Molmil](/molmil-images/mine/1ppz) | Trypsin complexes at atomic and ultra-high resolution | Descriptor: | SULFATE ION, Trypsin | Authors: | Schmidt, A, Jelsch, C, Rypniewski, W, Lamzin, V.S. | Deposit date: | 2003-06-17 | Release date: | 2003-11-11 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Trypsin Revisited: CRYSTALLOGRAPHY AT (SUB) ATOMIC RESOLUTION AND QUANTUM CHEMISTRY REVEALING DETAILS OF CATALYSIS. J.Biol.Chem., 278, 2003
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6ZIZ
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![BU of 6ziz by Molmil](/molmil-images/mine/6ziz) | CRYSTAL STRUCTURE OF NRAS Q61R IN COMPLEX WITH GTP AND COMPOUND 18 | Descriptor: | (3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one, GTPase NRas, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Kessler, D, Fischer, G, Boettcher, J. | Deposit date: | 2020-06-26 | Release date: | 2020-08-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.785 Å) | Cite: | Drugging all RAS isoforms with one pocket. Future Med Chem, 12, 2020
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6ZJD
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![BU of 6zjd by Molmil](/molmil-images/mine/6zjd) | Crystal structure of human adenylate kinase 3, AK3, in complex with inhibitor ATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, GTP:AMP phosphotransferase AK3, ... | Authors: | Grundstrom, C, Rogne, P, Wolf-Watz, M, Sauer-Eriksson, A.E. | Deposit date: | 2020-06-28 | Release date: | 2020-09-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural Basis for GTP versus ATP Selectivity in the NMP Kinase AK3. Biochemistry, 59, 2020
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1YS7
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![BU of 1ys7 by Molmil](/molmil-images/mine/1ys7) | Crystal structure of the response regulator protein prrA complexed with Mg2+ | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, GLYCEROL, ... | Authors: | Nowak, E, Panjikar, S, Tucker, P, Mycobacterium Tuberculosis Structural Proteomics Project (XMTB) | Deposit date: | 2005-02-07 | Release date: | 2006-02-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | The structural basis of signal transduction for the response regulator PrrA from Mycobacterium tuberculosis. J.Biol.Chem., 281, 2006
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4YNM
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![BU of 4ynm by Molmil](/molmil-images/mine/4ynm) | ASH1L wild-type SET domain in complex with S-adenosyl methionine (SAM) | Descriptor: | Histone-lysine N-methyltransferase ASH1L, S-ADENOSYLMETHIONINE, ZINC ION | Authors: | Rogawski, D.S, Ndoj, J, Cho, H.-J, Maillard, I, Grembecka, J, Cierpicki, T. | Deposit date: | 2015-03-10 | Release date: | 2015-09-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Two Loops Undergoing Concerted Dynamics Regulate the Activity of the ASH1L Histone Methyltransferase. Biochemistry, 54, 2015
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3K9G
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6Z5O
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![BU of 6z5o by Molmil](/molmil-images/mine/6z5o) | CRYSTAL STRUCTURE OF RAT PEROXISOMAL MULTIFUNCTIONAL ENZYME TYPE-1 (RPMFE1) COMPLEXED WITH COENZYME-A AND OXIDISED NICOTINAMIDE ADENINE DINUCLEOTIDE | Descriptor: | COENZYME A, GLYCEROL, NICOTINAMIDE, ... | Authors: | Wierenga, R.K, Sridhar, S, Kiema, T.R. | Deposit date: | 2020-05-27 | Release date: | 2020-12-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystallographic binding studies of rat peroxisomal multifunctional enzyme type 1 with 3-ketodecanoyl-CoA: capturing active and inactive states of its hydratase and dehydrogenase catalytic sites. Acta Crystallogr D Struct Biol, 76, 2020
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2WLO
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![BU of 2wlo by Molmil](/molmil-images/mine/2wlo) | POTASSIUM CHANNEL FROM MAGNETOSPIRILLUM MAGNETOTACTICUM | Descriptor: | POTASSIUM CHANNEL, POTASSIUM ION | Authors: | Clarke, O.B, Caputo, A.T, Smith, B.J, Gulbis, J.M. | Deposit date: | 2009-06-24 | Release date: | 2010-06-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (4.036 Å) | Cite: | Domain Reorientation and Rotation of an Intracellular Assembly Regulate Conduction in Kir Potassium Channels. Cell(Cambridge,Mass.), 141, 2010
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4YPE
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![BU of 4ype by Molmil](/molmil-images/mine/4ype) | ASH1L SET domain H2193F mutant in complex with S-adenosyl methionine (SAM) | Descriptor: | Histone-lysine N-methyltransferase ASH1L, S-ADENOSYLMETHIONINE, ZINC ION | Authors: | Rogawski, D.S, Ndoj, J, Cho, H.J, Maillard, I, Grembecka, J, Cierpicki, T. | Deposit date: | 2015-03-12 | Release date: | 2015-09-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Two Loops Undergoing Concerted Dynamics Regulate the Activity of the ASH1L Histone Methyltransferase. Biochemistry, 54, 2015
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8B55
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![BU of 8b55 by Molmil](/molmil-images/mine/8b55) | Human ADGRG4 PTX-like domain | Descriptor: | Adhesion G-protein coupled receptor G4, MAGNESIUM ION | Authors: | Kieslich, B, Straeter, N. | Deposit date: | 2022-09-21 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | The dimerized pentraxin-like domain of the adhesion G protein-coupled receptor 112 (ADGRG4) suggests function in sensing mechanical forces. J.Biol.Chem., 299, 2023
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3JZK
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![BU of 3jzk by Molmil](/molmil-images/mine/3jzk) | crystal structure of MDM2 with chromenotriazolopyrimidine 1 | Descriptor: | (6R,7S)-6,7-bis(4-bromophenyl)-7,11-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine, E3 ubiquitin-protein ligase Mdm2 | Authors: | Huang, X. | Deposit date: | 2009-09-23 | Release date: | 2009-11-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery and optimization of chromenotriazolopyrimidines as potent inhibitors of the mouse double minute 2-tumor protein 53 protein-protein interaction. J.Med.Chem., 52, 2009
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7UL4
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![BU of 7ul4 by Molmil](/molmil-images/mine/7ul4) | CryoEM Structure of Inactive MOR Bound to Alvimopan and Mb6 | Descriptor: | Megabody 6, Mu-type opioid receptor, N-[(2S)-2-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl}-3-phenylpropanoyl]glycine | Authors: | Robertson, M.J, Skiniotis, G. | Deposit date: | 2022-04-03 | Release date: | 2022-06-29 | Last modified: | 2022-12-28 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Structure determination of inactive-state GPCRs with a universal nanobody. Nat.Struct.Mol.Biol., 29, 2022
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6ZL5
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![BU of 6zl5 by Molmil](/molmil-images/mine/6zl5) | CRYSTAL STRUCTURE OF KRAS-G12D(C118S) IN COMPLEX WITH BI-2852 AND GDP | Descriptor: | (3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Kessler, D, Fischer, G, Boettcher, J. | Deposit date: | 2020-06-30 | Release date: | 2020-08-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.645 Å) | Cite: | Drugging all RAS isoforms with one pocket. Future Med Chem, 12, 2020
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4YBI
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![BU of 4ybi by Molmil](/molmil-images/mine/4ybi) | Crystal structure of BACE with amino thiazine inhibitor LY2811376 | Descriptor: | (4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Beta-secretase 1, GLYCEROL | Authors: | Timm, D.E. | Deposit date: | 2015-02-18 | Release date: | 2015-04-01 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Robust central reduction of amyloid-beta in humans with an orally available, non-peptidic beta-secretase inhibitor. J.Neurosci., 31, 2011
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6ZL3
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![BU of 6zl3 by Molmil](/molmil-images/mine/6zl3) | CRYSTAL STRUCTURE OF HRAS IN COMPLEX WITH COMPOUND 18 and GDP | Descriptor: | (3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one, GTPase HRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Kessler, D, Fischer, G, Boettcher, J. | Deposit date: | 2020-06-30 | Release date: | 2020-08-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.031 Å) | Cite: | Drugging all RAS isoforms with one pocket. Future Med Chem, 12, 2020
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7XAD
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![BU of 7xad by Molmil](/molmil-images/mine/7xad) | Crystal strucutre of PD-L1 and DBL2_02 designed protein binder | Descriptor: | DBL2_02 binder, Programmed cell death 1 ligand 1 | Authors: | Liu, K.F, Xu, Z.P, Han, P, Pacesa, M, Gao, G.F, Chai, Y, Tan, S.G. | Deposit date: | 2022-03-17 | Release date: | 2023-04-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | De novo design of protein interactions with learned surface fingerprints. Nature, 617, 2023
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4X0X
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6ZJ0
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![BU of 6zj0 by Molmil](/molmil-images/mine/6zj0) | CRYSTAL STRUCTURE OF HRAS-G12D IN COMPLEX WITH GCP AND COMPOUND 18 | Descriptor: | (3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one, GTPase HRas, MAGNESIUM ION, ... | Authors: | Kessler, D, Fischer, G, Boettcher, J. | Deposit date: | 2020-06-26 | Release date: | 2020-08-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.763 Å) | Cite: | Drugging all RAS isoforms with one pocket. Future Med Chem, 12, 2020
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4WWO
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![BU of 4wwo by Molmil](/molmil-images/mine/4wwo) | Crystal structure of human PI3K-gamma in complex with phenylquinoline inhibitor N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-purin-6-amine | Descriptor: | N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-purin-6-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | Deposit date: | 2014-11-11 | Release date: | 2014-12-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery and in Vivo Evaluation of (S)-N-(1-(7-Fluoro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine (AMG319) and Related PI3K delta Inhibitors for Inflammation and Autoimmune Disease. J.Med.Chem., 58, 2015
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3KA2
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3J83
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7B2U
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![BU of 7b2u by Molmil](/molmil-images/mine/7b2u) | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 1 | Descriptor: | (5S)-5-(cyclohexylmethyl)-3-(5-fluoropyridin-3-yl)imidazolidine-2,4-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Talibov, V.O. | Deposit date: | 2020-11-27 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. J.Am.Chem.Soc., 144, 2022
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5WNQ
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![BU of 5wnq by Molmil](/molmil-images/mine/5wnq) | Crystal Structure of 30S ribosomal subunit from Thermus thermophilus | Descriptor: | 16S Ribosomal RNA rRNA, 30S ribosomal protein S10, 30S ribosomal protein S11, ... | Authors: | DeMirci, H. | Deposit date: | 2017-08-01 | Release date: | 2018-02-21 | Last modified: | 2020-10-21 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | 2'-O-methylation in mRNA disrupts tRNA decoding during translation elongation. Nat. Struct. Mol. Biol., 25, 2018
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