4MT9
 
 | | Co-crystal structure of tankyrase 1 with compound 49 | | Descriptor: | N-[trans-4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanamide, Tankyrase-1, ZINC ION | | Authors: | Huang, X. | | Deposit date: | 2013-09-19 | | Release date: | 2013-12-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Development of novel dual binders as potent, selective, and orally bioavailable tankyrase inhibitors.
J.Med.Chem., 56, 2013
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4MSK
 | | Co-crystal structure of tankyrase 1 with compound 34 | | Descriptor: | 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide, Tankyrase-1, ZINC ION | | Authors: | Huang, X. | | Deposit date: | 2013-09-18 | | Release date: | 2013-12-25 | | Last modified: | 2014-02-05 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Development of novel dual binders as potent, selective, and orally bioavailable tankyrase inhibitors.
J.Med.Chem., 56, 2013
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4MSG
 | | Crystal structure of tankyrase 1 with compound 22 | | Descriptor: | 3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]-N-[trans-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide, Tankyrase-1, ZINC ION | | Authors: | Huang, X. | | Deposit date: | 2013-09-18 | | Release date: | 2013-12-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of novel dual binders as potent, selective, and orally bioavailable tankyrase inhibitors.
J.Med.Chem., 56, 2013
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2OFU
 | | x-ray crystal structure of 2-aminopyrimidine carbamate 43 bound to Lck | | Descriptor: | 2,6-DIMETHYLPHENYL 2-(3,5-DIMETHOXY-4-(3-(4-METHYLPIPERAZIN-1-YL)PROPOXY)PHENYLAMINO)PYRIMIDIN- 4-YL(2,4-DIMETHOXYPHENYL)CARBAMATE, Proto-oncogene tyrosine-protein kinase LCK, SULFATE ION | | Authors: | Huang, X. | | Deposit date: | 2007-01-04 | | Release date: | 2007-02-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Novel 2-Aminopyrimidine Carbamates as Potent and Orally Active Inhibitors of Lck: Synthesis, SAR, and in Vivo Antiinflammatory Activity
J.Med.Chem., 49, 2006
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2OFV
 | | crystal structure of aminoquinazoline 1 bound to Lck | | Descriptor: | 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE, Proto-oncogene tyrosine-protein kinase LCK | | Authors: | Huang, X. | | Deposit date: | 2007-01-04 | | Release date: | 2007-02-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Aminoquinazolines as Potent, Orally Bioavailable Inhibitors of Lck: Synthesis, SAR, and in Vivo Anti-Inflammatory Activity
J.Med.Chem., 49, 2006
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8X3S
 | | Crystal structure of human WDR5 in complex with PTEN | | Descriptor: | Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN, WD repeat-containing protein 5 | | Authors: | Liu, Y, Huang, X, Shang, X. | | Deposit date: | 2023-11-14 | | Release date: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | The NTE domain of PTEN alpha / beta promotes cancer progression by interacting with WDR5 via its SSSRRSS motif.
Cell Death Dis, 15, 2024
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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
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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
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2OG8
 | | crystal structure of aminoquinazoline 36 bound to Lck | | Descriptor: | N-{2-[(N,N-DIETHYLGLYCYL)AMINO]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[2-(METHYLAMINO)QUINAZOLIN-6-YL]BENZAMIDE, Proto-oncogene tyrosine-protein kinase LCK | | Authors: | Huang, X. | | Deposit date: | 2007-01-05 | | Release date: | 2007-02-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of Aminoquinazolines as Potent, Orally Bioavailable Inhibitors of Lck: Synthesis, SAR, and in Vivo Anti-Inflammatory Activity
J.Med.Chem., 49, 2006
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4K4F
 | | Co-crystal structure of TNKS1 with compound 18 [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-yl)benzamide] | | Descriptor: | 4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-yl)benzamide, Tankyrase-1, ZINC ION | | Authors: | Huang, X, Bregman, H, Wilson, C, DiMauro, E, Gunaydin, H. | | Deposit date: | 2013-04-12 | | Release date: | 2013-06-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of novel, induced-pocket binding oxazolidinones as potent, selective, and orally bioavailable tankyrase inhibitors.
J.Med.Chem., 56, 2013
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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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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
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4H07
 | | Complex of G65T Myoglobin with Phenol in its Proximal Cavity | | Descriptor: | 1,2-ETHANEDIOL, Myoglobin, PHENOL, ... | | Authors: | Lebioda, L, Lovelace, L.L, Celeste, L.R, Huang, X, Wang, C, Shengfang, S, Dawson, J.H. | | Deposit date: | 2012-09-07 | | Release date: | 2012-11-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Complex of myoglobin with phenol bound in a proximal cavity.
Acta Crystallogr.,Sect.F, 68, 2012
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4HBM
 | | Ordering of the N Terminus of Human MDM2 by Small Molecule Inhibitors | | Descriptor: | E3 ubiquitin-protein ligase Mdm2, {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl}acetic acid | | Authors: | Huang, X. | | Deposit date: | 2012-09-28 | | Release date: | 2012-10-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Ordering of the N-terminus of human MDM2 by small molecule inhibitors.
J.Am.Chem.Soc., 134, 2012
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4H0B
 | | Complex of G65T Myoglobin with DMSO in its Distal Cavity | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Myoglobin, ... | | Authors: | Lebioda, L, Lovelace, L.L, Celeste, L.R, Huang, X, Wang, C, Shengfang, S, Dawson, J.H. | | Deposit date: | 2012-09-07 | | Release date: | 2012-11-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Complex of myoglobin with phenol bound in a proximal cavity.
Acta Crystallogr.,Sect.F, 68, 2012
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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
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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
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4K4E
 | | Co-crystal structure of tnks1 with compound 52 [N~2-(5-chloro-2-methoxyphenyl)-N-[trans-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)cyclohexyl]glycinamide] | | Descriptor: | N~2~-(5-chloro-2-methoxyphenyl)-N-[trans-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)cyclohexyl]glycinamide, Tankyrase-1, ZINC ION | | Authors: | Huang, X. | | Deposit date: | 2013-04-12 | | Release date: | 2013-06-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of novel, induced-pocket binding oxazolidinones as potent, selective, and orally bioavailable tankyrase inhibitors.
J.Med.Chem., 56, 2013
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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
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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
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8X3R
 | | Crystal structure of human WDR5 in complex with WDR5 | | Descriptor: | WD repeat-containing protein 5 | | Authors: | Liu, Y, Huang, X. | | Deposit date: | 2023-11-14 | | Release date: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | The NTE domain of PTEN alpha / beta promotes cancer progression by interacting with WDR5 via its SSSRRSS motif.
Cell Death Dis, 15, 2024
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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
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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
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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
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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
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