4JVE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4jve by Molmil](/molmil-images/mine/4jve) | Co-crystal structure of MDM2 with inhibitor (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid | Descriptor: | (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid, E3 ubiquitin-protein ligase Mdm2 | Authors: | Huang, X, Gonzalez-Lopez de Turiso, F, Sun, D, Yosup, R, Bartberger, M.D, Beck, H.P, Cannon, J, Shaffer, P, Oliner, J.D, Olson, S.H, Medina, J.C. | Deposit date: | 2013-03-25 | Release date: | 2013-05-01 | Last modified: | 2013-06-05 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors. J.Med.Chem., 56, 2013
|
|
4JV9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4jv9 by Molmil](/molmil-images/mine/4jv9) | Co-crystal structure of MDM2 with inhibitor (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one | Descriptor: | (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | Authors: | Huang, X, Gonzalez-Lopez de Turiso, F, Sun, D, Yosup, R, Bartberger, M.D, Beck, H.P, Cannon, J, Shaffer, P, Oliner, J.D, Olson, S.H, Medina, J.C. | Deposit date: | 2013-03-25 | Release date: | 2013-05-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors. J.Med.Chem., 56, 2013
|
|
6UGL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ugl by Molmil](/molmil-images/mine/6ugl) | VqmA bound to DPO | Descriptor: | 3,5-dimethylpyrazin-2(1H)-one, Helix-turn-helix transcriptional regulator | Authors: | Paczkowski, J.E, Huang, X. | Deposit date: | 2019-09-26 | Release date: | 2020-01-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Mechanism underlying autoinducer recognition in theVibrio choleraeDPO-VqmA quorum-sensing pathway. J.Biol.Chem., 295, 2020
|
|
6USN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6usn by Molmil](/molmil-images/mine/6usn) | Co-crystal structure of SPR with compound 5 | Descriptor: | (2-hydroxyphenyl)[3-methyl-1-(pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]methanone, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Huang, X, Wang, K. | Deposit date: | 2019-10-28 | Release date: | 2019-12-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.773 Å) | Cite: | Virtual screening to identify potent sepiapterin reductase inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
|
|
3H5C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3h5c by Molmil](/molmil-images/mine/3h5c) | X-Ray Structure of Protein Z-Protein Z Inhibitor Complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Protein Z-dependent protease inhibitor, Vitamin K-dependent protein Z, ... | Authors: | Dementiev, A.A, Huang, X, Olson, S.T, Gettins, P.G.W. | Deposit date: | 2009-04-21 | Release date: | 2010-04-28 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.26 Å) | Cite: | Basis for the specificity and activation of the serpin protein Z-dependent proteinase inhibitor (ZPI) as an inhibitor of membrane-associated factor Xa. J.Biol.Chem., 285, 2010
|
|
5TIO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5tio by Molmil](/molmil-images/mine/5tio) | Crystal Structure of Human Glycine Receptor alpha-3 Bound to AM-3607 | Descriptor: | (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCINE, ... | Authors: | Shaffer, P.L, Huang, X, Chen, H. | Deposit date: | 2016-10-03 | Release date: | 2017-01-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Crystal Structures of Human GlyRa3 Bound to a Novel Class of Potentiators with Efficacy in a Mouse Model of Neuropathic Pain To Be Published
|
|
5VDI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vdi by Molmil](/molmil-images/mine/5vdi) | Crystal Structure of Human Glycine Receptor alpha-3 Mutant N38Q Bound to AM-3607, Glycine, and Ivermectin | Descriptor: | (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside, (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one, GLYCINE, ... | Authors: | Shaffer, P.L, Huang, X, Chen, H. | Deposit date: | 2017-04-03 | Release date: | 2017-05-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Crystal Structures of Human GlyR alpha 3 Bound to Ivermectin. Structure, 25, 2017
|
|
5VDH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vdh by Molmil](/molmil-images/mine/5vdh) | Crystal Structure of Human Glycine Receptor alpha-3 Bound to AM-3607, Glycine, and Ivermectin | Descriptor: | (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside, (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Shaffer, P.L, Huang, X, Chen, H. | Deposit date: | 2017-04-03 | Release date: | 2017-05-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Crystal Structures of Human GlyR alpha 3 Bound to Ivermectin. Structure, 25, 2017
|
|
5TIN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5tin by Molmil](/molmil-images/mine/5tin) | Crystal Structure of Human Glycine Receptor alpha-3 Mutant N38Q Bound to AM-3607 | Descriptor: | (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one, CHLORIDE ION, GLYCINE, ... | Authors: | Shaffer, P.L, Huang, X, Chen, H. | Deposit date: | 2016-10-03 | Release date: | 2017-01-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Crystal Structures of Human GlyRa3 Bound to a Novel Class of Potentiators with Efficacy in a Mouse Model of Neuropathic Pain To Be Published
|
|
5CFB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5cfb by Molmil](/molmil-images/mine/5cfb) | Crystal Structure of Human Glycine Receptor alpha-3 Bound to Strychnine | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glycine receptor subunit alpha-3,Glycine receptor subunit alpha-3, ... | Authors: | Shaffer, P.L, Huang, X, Chen, H. | Deposit date: | 2015-07-08 | Release date: | 2015-09-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.04 Å) | Cite: | Crystal structure of human glycine receptor-alpha 3 bound to antagonist strychnine. Nature, 526, 2015
|
|
3JZK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
2P0C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2p0c by Molmil](/molmil-images/mine/2p0c) | Catalytic Domain of the Proto-oncogene Tyrosine-protein Kinase MER | Descriptor: | BETA-MERCAPTOETHANOL, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Walker, J.R, Huang, X, Finerty Jr, P.J, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | Deposit date: | 2007-02-28 | Release date: | 2007-05-08 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural insights into the inhibited states of the Mer receptor tyrosine kinase. J.Struct.Biol., 165, 2009
|
|
3UZP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3uzp by Molmil](/molmil-images/mine/3uzp) | crystal structure of ck1d with PF670462 from P21 crystal form | Descriptor: | 4-[1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine, Casein kinase I isoform delta | Authors: | Huang, X. | Deposit date: | 2011-12-07 | Release date: | 2012-01-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structural basis for the interaction between casein kinase 1 delta and a potent and selective inhibitor. J.Med.Chem., 55, 2012
|
|
3TJC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3tjc by Molmil](/molmil-images/mine/3tjc) | Co-crystal structure of jak2 with thienopyridine 8 | Descriptor: | 4-amino-N-methyl-2-[4-(morpholin-4-yl)phenyl]thieno[3,2-c]pyridine-7-carboxamide, Tyrosine-protein kinase JAK2 | Authors: | Huang, X. | Deposit date: | 2011-08-24 | Release date: | 2011-11-30 | Last modified: | 2011-12-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of potent and highly selective thienopyridine janus kinase 2 inhibitors. J.Med.Chem., 54, 2011
|
|
3UYS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3uys by Molmil](/molmil-images/mine/3uys) | Crystal structure of apo human ck1d | Descriptor: | Casein kinase I isoform delta, SULFATE ION | Authors: | Huang, X. | Deposit date: | 2011-12-06 | Release date: | 2012-01-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis for the interaction between casein kinase 1 delta and a potent and selective inhibitor. J.Med.Chem., 55, 2012
|
|
3UYT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3uyt by Molmil](/molmil-images/mine/3uyt) | crystal structure of ck1d with PF670462 from P1 crystal form | Descriptor: | 4-[1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine, Casein kinase I isoform delta, SULFATE ION | Authors: | Huang, X. | Deposit date: | 2011-12-06 | Release date: | 2012-01-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural basis for the interaction between casein kinase 1 delta and a potent and selective inhibitor. J.Med.Chem., 55, 2012
|
|
3TJD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3tjd by Molmil](/molmil-images/mine/3tjd) | co-crystal structure of Jak2 with thienopyridine 19 | Descriptor: | 4-amino-2-[4-(tert-butylsulfamoyl)phenyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide, Tyrosine-protein kinase JAK2 | Authors: | Huang, X. | Deposit date: | 2011-08-24 | Release date: | 2011-11-30 | Last modified: | 2011-12-28 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of potent and highly selective thienopyridine janus kinase 2 inhibitors. J.Med.Chem., 54, 2011
|
|
4RPV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4rpv by Molmil](/molmil-images/mine/4rpv) | co-crystal structure of Pim1 with compound 3 | Descriptor: | (3S)-1-{6-[5-(2,6-difluorophenyl)-2H-indazol-3-yl]pyrazin-2-yl}piperidin-3-amine, Serine/threonine-protein kinase pim-1 | Authors: | Huang, X. | Deposit date: | 2014-10-31 | Release date: | 2015-02-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | The discovery of novel 3-(pyrazin-2-yl)-1H-indazoles as potent pan-Pim kinase inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
|
|
8IGN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ign by Molmil](/molmil-images/mine/8ign) | Crystal structure of SARS-CoV-2 main protease in complex with RAY1216 | Descriptor: | (3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{N}-[(2~{S})-4-(cyclopentylamino)-3,4-bis(oxidanylidene)-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide, 3C-like proteinase nsp5 | Authors: | Huang, X, Zhou, B, Xu, J, Yang, Z, Zhong, N, Xiong, X. | Deposit date: | 2023-02-21 | Release date: | 2023-04-05 | Last modified: | 2024-08-14 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Preclinical evaluation of the SARS-CoV-2 M pro inhibitor RAY1216 shows improved pharmacokinetics compared with nirmatrelvir. Nat Microbiol, 9, 2024
|
|
8IGO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8igo by Molmil](/molmil-images/mine/8igo) | Crystal structure of apo SARS-CoV-2 main protease | Descriptor: | 3C-like proteinase nsp5 | Authors: | Huang, X, Zhou, B, Xu, J, Yang, Z, Zhong, N, Xiong, X. | Deposit date: | 2023-02-21 | Release date: | 2023-04-05 | Last modified: | 2024-04-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Preclinical evaluation of the SARS-CoV-2 M pro inhibitor RAY1216 shows improved pharmacokinetics compared with nirmatrelvir. Nat Microbiol, 9, 2024
|
|
4HNM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hnm by Molmil](/molmil-images/mine/4hnm) | Crystal structure of human catenin-beta-like 1 56 kDa fragment | Descriptor: | Beta-catenin-like protein 1 | Authors: | Du, Z, Huang, X, Wang, G, Wu, Y. | Deposit date: | 2012-10-19 | Release date: | 2013-07-31 | Last modified: | 2013-08-21 | Method: | X-RAY DIFFRACTION (2.9001 Å) | Cite: | The structure of full-length human CTNNBL1 reveals a distinct member of the armadillo-repeat protein family. Acta Crystallogr.,Sect.D, 69, 2013
|
|
4HNF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hnf by Molmil](/molmil-images/mine/4hnf) | Crystal structure of ck1d in complex with pf4800567 | Descriptor: | 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Casein kinase I isoform delta | Authors: | Huang, X, Long, A.M, Zhao, H. | Deposit date: | 2012-10-19 | Release date: | 2012-11-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Structural basis for the potent and selective inhibition of casein kinase 1 epsilon. J.Med.Chem., 55, 2012
|
|
4HOK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hok by Molmil](/molmil-images/mine/4hok) | crystal structure of apo ck1e | Descriptor: | Casein kinase I isoform epsilon, SULFATE ION | Authors: | Huang, X, Long, A.M, Zhao, H. | Deposit date: | 2012-10-22 | Release date: | 2012-11-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Structural basis for the potent and selective inhibition of casein kinase 1 epsilon. J.Med.Chem., 55, 2012
|
|
4HNI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hni by Molmil](/molmil-images/mine/4hni) | crystal structure of ck1e in complex with PF4800567 | Descriptor: | 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Casein kinase I isoform epsilon, SULFATE ION | Authors: | Huang, X, Long, A.M, Zhao, H. | Deposit date: | 2012-10-19 | Release date: | 2012-11-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Structural basis for the potent and selective inhibition of casein kinase 1 epsilon. J.Med.Chem., 55, 2012
|
|
4HM9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hm9 by Molmil](/molmil-images/mine/4hm9) | Crystal structure of full-length human catenin-beta-like 1 | Descriptor: | Beta-catenin-like protein 1 | Authors: | Du, Z, Huang, X, Wang, G, Wu, Y. | Deposit date: | 2012-10-18 | Release date: | 2013-07-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.1001 Å) | Cite: | The structure of full-length human CTNNBL1 reveals a distinct member of the armadillo-repeat protein family. Acta Crystallogr.,Sect.D, 69, 2013
|
|