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4JV9
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BU of 4jv9 by Molmil
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
4JVE
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BU of 4jve by Molmil
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
3H5C
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BU of 3h5c by Molmil
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
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BU of 5tio by Molmil
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
5TIN
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BU of 5tin by Molmil
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
5VDI
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BU of 5vdi by Molmil
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
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BU of 5vdh by Molmil
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
4DVI
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BU of 4dvi by Molmil
Crystal structure of Tankyrase 1 with IWR2
Descriptor: 4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(4-methylquinolin-8-yl)benzamide, Tankyrase-1, ZINC ION
Authors:Huang, X.
Deposit date:2012-02-23
Release date:2012-04-04
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Novel binding mode of a potent and selective tankyrase inhibitor.
Plos One, 7, 2012
3QQU
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BU of 3qqu by Molmil
Cocrystal structure of unphosphorylated igf with pyrimidine 8
Descriptor: Insulin-like growth factor 1 receptor, N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinolin-3-yl)pyrimidine-2,4-diamine
Authors:Huang, X.
Deposit date:2011-02-16
Release date:2011-04-20
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery of 2,4-bis-arylamino-1,3-pyrimidines as insulin-like growth factor-1 receptor (IGF-1R) inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
2OFV
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BU of 2ofv by Molmil
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
2OFU
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BU of 2ofu by Molmil
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
2OG8
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BU of 2og8 by Molmil
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
4RPV
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BU of 4rpv by Molmil
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
3JZK
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BU of 3jzk by Molmil
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
5CFB
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BU of 5cfb by Molmil
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
6CZS
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BU of 6czs by Molmil
Crystal structure of human pro-cathepsin H C26S mutant
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Pro-cathepsin H, ...
Authors:Huang, X, Hao, Y.
Deposit date:2018-04-09
Release date:2018-08-08
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Crystal structures of human procathepsin H.
PLoS ONE, 13, 2018
6CZK
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BU of 6czk by Molmil
Crystal structure of wild-type human pro-cathepsin H
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Pro-cathepsin H, ...
Authors:Huang, X, Hao, Y.
Deposit date:2018-04-09
Release date:2018-08-08
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.001 Å)
Cite:Crystal structures of human procathepsin H.
PLoS ONE, 13, 2018
4HNM
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BU of 4hnm by Molmil
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
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BU of 4hnf by Molmil
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
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BU of 4hok by Molmil
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
4HM9
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BU of 4hm9 by Molmil
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
3TJC
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BU of 3tjc by Molmil
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
4I9I
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BU of 4i9i by Molmil
Crystal structure of tankyrase 1 with compound 4
Descriptor: N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]amino}benzamide, Tankyrase-1, ZINC ION
Authors:Huang, X.
Deposit date:2012-12-05
Release date:2013-02-06
Last modified:2013-05-22
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of a class of novel tankyrase inhibitors that bind to both the nicotinamide pocket and the induced pocket.
J.Med.Chem., 56, 2013
4H0B
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BU of 4h0b by Molmil
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
4HBM
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BU of 4hbm by Molmil
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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