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PDB: 276 results
4HGS
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BU of 4hgs by Molmil
Crystal structure of ck1gs with compound 13
Descriptor: 2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Casein kinase I isoform gamma-3
Authors:Huang, X.
Deposit date:2012-10-08
Release date:2012-11-21
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal structure of ck1gs with compound 13
Acs Med.Chem.Lett
2R8U
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BU of 2r8u by Molmil
Structure of fragment of human end-binding protein 1 (EB1) containing the N-terminal domain at 1.35 A resolution
Descriptor: MOLYBDATE ION, Microtubule-associated protein RP/EB family member 1
Authors:Huang, X, Lovelace, L.L, Smith, D, Lebioda, L.
Deposit date:2007-09-11
Release date:2008-09-23
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Structure of fragment of human end-binding protein 1 (EB1) containing the N-terminal domain at 1.35 A resolution
To be Published
6UD2
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BU of 6ud2 by Molmil
co-crystal structure of compound 1 bound to human Mcl-1
Descriptor: (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-18-hydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Huang, X, Whittington, D.
Deposit date:2019-09-18
Release date:2019-12-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
8W9A
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BU of 8w9a by Molmil
CryoEM structure of human PI3K-alpha (P85/P110-H1047R) with QR-7909 binding at an allosteric site
Descriptor: 6-chloranyl-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxidanylidene-quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Huang, X, Ren, X, Zhong, W.
Deposit date:2023-09-05
Release date:2024-04-17
Last modified:2024-05-08
Method:ELECTRON MICROSCOPY (2.7 Å)
Cite:Cryo-EM structures reveal two allosteric inhibition modes of PI3K alpha H1047R involving a re-shaping of the activation loop.
Structure, 2024
8W9B
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BU of 8w9b by Molmil
CryoEM structure of human PI3K-alpha (P85/P110-H1047R) with QR-8557 binding at an allosteric site
Descriptor: 1-[(1S)-1-(5-fluoranyl-3-methyl-1-benzofuran-2-yl)-2-methyl-propyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)urea, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Huang, X, Ren, X, Zhong, W.
Deposit date:2023-09-05
Release date:2024-04-17
Last modified:2024-05-08
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Cryo-EM structures reveal two allosteric inhibition modes of PI3K alpha H1047R involving a re-shaping of the activation loop.
Structure, 2024
6O6F
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BU of 6o6f by Molmil
Co-crystal structure of Mcl1 with inhibitor
Descriptor: (3S)-5'-chloro-5-(cyclobutylmethyl)-2',3',4,5-tetrahydro-2H-spiro[1,5-benzoxazepine-3,1'-indene]-7-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Huang, X.
Deposit date:2019-03-06
Release date:2019-05-15
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Cancer Discov, 8, 2018
6OQD
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BU of 6oqd by Molmil
Crystal structure of Mcl1 with inhibitor 8
Descriptor: (4S,7aR,9aR,10S,15R)-6'-chloro-10-hydroxy-15-methyl-3',4',7a,8,9,9a,10,11,12,13,14,15-dodecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Huang, X.
Deposit date:2019-04-26
Release date:2019-05-15
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Cancer Discov, 8, 2018
6OQB
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BU of 6oqb by Molmil
Co-crystal structure of Mcl1 with inhibitor 10
Descriptor: (4S,7aR,9aR,10S,11E,15R)-6'-chloro-15-ethyl-10-hydroxy-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Huang, X.
Deposit date:2019-04-26
Release date:2019-05-15
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Cancer Discov, 8, 2018
6O6G
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BU of 6o6g by Molmil
Co-crystal structure of Mcl1 with inhibitor
Descriptor: (3S)-5-(cyclobutylmethyl)-3-(2,4-dichlorophenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Huang, X.
Deposit date:2019-03-06
Release date:2019-05-15
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Cancer Discov, 8, 2018
6OQN
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BU of 6oqn by Molmil
Crystal structure of Mcl1 with inhibitor 7
Descriptor: (4S)-5'-chloro-2',3',7,8,9,10,11,12-octahydro-3H,5H,14H-spiro[1,19-etheno-16lambda~6~-[1,4]oxazepino[3,4-i][1,4,5,10]oxathiadiazacyclohexadecine-4,1'-indene]-16,16,18(15H,17H)-trione, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Huang, X.
Deposit date:2019-04-26
Release date:2019-05-15
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Cancer Discov, 8, 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
4N4V
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BU of 4n4v by Molmil
Co-crystal structure of tankyrase 1 with compound 4 [(4S)-3-{trans-4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]cyclohexyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one]
Descriptor: (4S)-3-{trans-4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]cyclohexyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one, Tankyrase-1, ZINC ION
Authors:Huang, X.
Deposit date:2013-10-08
Release date:2013-12-11
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based design of 2-aminopyridine oxazolidinones as potent and selective tankyrase inhibitors.
ACS Med Chem Lett, 4, 2013
4N3R
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BU of 4n3r by Molmil
Co-crystal structure of tankyrase 1 with compound 2 (5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide)
Descriptor: 5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide, Tankyrase-1, ZINC ION
Authors:Huang, X.
Deposit date:2013-10-07
Release date:2013-12-11
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-based design of 2-aminopyridine oxazolidinones as potent and selective tankyrase inhibitors.
ACS Med Chem Lett, 4, 2013
4N4T
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BU of 4n4t by Molmil
Co-crystal structure of tankyrase 1 with compound 3 [(4S)-3-{4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]phenyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one]
Descriptor: (4S)-3-{4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]phenyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one, Tankyrase-1, ZINC ION
Authors:Huang, X.
Deposit date:2013-10-08
Release date:2013-12-11
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.315 Å)
Cite:Structure-based design of 2-aminopyridine oxazolidinones as potent and selective tankyrase inhibitors.
ACS Med Chem Lett, 4, 2013
4N90
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BU of 4n90 by Molmil
Crystal structure of ternary complex of TRAIL, DR5, and Fab fragment from a DR5 agonist antibody
Descriptor: Fab heavy chain, Fab light chain, Tumor necrosis factor ligand superfamily member 10, ...
Authors:Huang, X.
Deposit date:2013-10-18
Release date:2014-09-03
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Apo2L/TRAIL and the Death Receptor 5 Agonist Antibody AMG 655 Cooperate to Promote Receptor Clustering and Antitumor Activity.
Cancer Cell, 26, 2014
4HGT
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BU of 4hgt by Molmil
Crystal structure of ck1d with compound 13
Descriptor: 2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Casein kinase I isoform delta
Authors:Huang, X.
Deposit date:2012-10-08
Release date:2012-11-21
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-Based Design of Potent and Selective CK1 gamma Inhibitors.
ACS Med Chem Lett, 3, 2012
4HGL
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BU of 4hgl by Molmil
Crystal structure of ck1g3 with compound 1
Descriptor: 2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Casein kinase I isoform gamma-3, SULFATE ION
Authors:Huang, X.
Deposit date:2012-10-08
Release date:2012-11-21
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure-Based Design of Potent and Selective CK1 gamma Inhibitors.
ACS Med Chem Lett, 3, 2012
4MT9
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BU of 4mt9 by Molmil
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
4MSG
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BU of 4msg by Molmil
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
4MSK
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BU of 4msk by Molmil
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
1MRY
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BU of 1mry by Molmil
crystal structure of an inactive akt2 kinase domain
Descriptor: RAC-beta serine/threonine kinase
Authors:Huang, X, Begley, M, Morgenstern, K.A, Gu, Y, Rose, P, Zhao, H, Zhu, X.
Deposit date:2002-09-18
Release date:2003-09-23
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of an inactive akt2 kinase domain
Structure, 11, 2003
1MRV
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BU of 1mrv by Molmil
crystal structure of an inactive Akt2 kinase domain
Descriptor: RAC-beta serine/threonine kinase
Authors:Huang, X, Begley, M, Morgenstern, K.A, Gu, Y, Rose, P, Zhao, H, Zhu, X.
Deposit date:2002-09-18
Release date:2003-09-23
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of an inactive akt2 kinase domain
Structure, 11, 2003
4G17
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BU of 4g17 by Molmil
Crystal structure of ck1g3 with 2-[(4-TERT-BUTYLPHENYL)AMINO]-1H-BENZIMIDAZOLE-6-CARBONITRILE
Descriptor: 2-[(4-tert-butylphenyl)amino]-1H-benzimidazole-6-carbonitrile, Casein kinase I isoform gamma-3
Authors:Huang, X.
Deposit date:2012-07-10
Release date:2013-05-22
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:2-Phenylamino-6-cyano-1H-benzimidazole-based isoform selective casein kinase 1 gamma (CK1g)inhibitors
Bioorg.Med.Chem.Lett., 22, 2012
4G16
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BU of 4g16 by Molmil
Crystal structure of ck1g3 with 2-[(4-{[3-(TRIFLUOROMETHYL)PYRIDIN2-YL]OXY}PHENYL)AMINO]-1H-BENZIMIDAZOLE-6-CARBONITRILE
Descriptor: 2-[(4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amino]-1H-benzimidazole-6-carbonitrile, Casein kinase I isoform gamma-3
Authors:Huang, X.
Deposit date:2012-07-10
Release date:2013-05-22
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:2-Phenylamino-6-cyano-1H-benzimidazole-based isoform selective casein kinase 1 gamma (CK1g)inhibitors
Bioorg.Med.Chem.Lett., 22, 2012
1EG4
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BU of 1eg4 by Molmil
STRUCTURE OF A DYSTROPHIN WW DOMAIN FRAGMENT IN COMPLEX WITH A BETA-DYSTROGLYCAN PEPTIDE
Descriptor: BETA-DYSTROGLYCAN, DYSTROPHIN
Authors:Huang, X, Poy, F, Zhang, R, Joachimiak, A, Sudol, M, Eck, M.J.
Deposit date:2000-02-11
Release date:2000-08-23
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure of a WW domain containing fragment of dystrophin in complex with beta-dystroglycan.
Nat.Struct.Biol., 7, 2000

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PDB entries from 2024-07-03

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