6U63
 
 | | Mcl-1 bound to compound 17 | | Descriptor: | 2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Stuckey, J.A. | | Deposit date: | 2019-08-29 | | Release date: | 2020-03-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins.
J.Med.Chem., 63, 2020
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6U6F
 | | The crystal structure of anti-apoptotic Mcl-1 protein in complex with 2, 5-substituted benzoic acid inhibitor 21 | | Descriptor: | 2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Yang, Y, Stuckey, J.A, Nikolovska-Coleska, Z. | | Deposit date: | 2019-08-29 | | Release date: | 2020-03-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins.
J.Med.Chem., 63, 2020
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6UD2
 | | 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
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6UDI
 | | X-ray co-crystal structure of compound 20 with Mcl-1 | | Descriptor: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-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: | 2019-09-19 | | Release date: | 2019-12-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.94 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
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6U65
 | | Mcl-1 bound to compound 19 | | Descriptor: | 1,2-ETHANEDIOL, 2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid, ACETATE ION, ... | | Authors: | Stuckey, J.A. | | Deposit date: | 2019-08-29 | | Release date: | 2020-03-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins.
J.Med.Chem., 63, 2020
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6UDY
 | | X-ray co-crystal structure of compound 5 with Mcl-1 | | Descriptor: | (3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalene]-7-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X. | | Deposit date: | 2019-09-19 | | Release date: | 2019-12-11 | | 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
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6UDX
 | | X-ray co-crystal structure of compound 7 with Mcl-1 | | Descriptor: | (2R)-[(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalen]-7-yl](hydroxy)acetic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X. | | Deposit date: | 2019-09-19 | | Release date: | 2019-12-11 | | 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
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6U64
 | | Mcl-1 bound to compound 17 | | Descriptor: | 5-[(2-phenylethyl)sulfanyl]-2-{[(4-phenylpiperazin-1-yl)sulfonyl]amino}benzoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Stuckey, J.A. | | Deposit date: | 2019-08-29 | | Release date: | 2020-03-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins.
J.Med.Chem., 63, 2020
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6U67
 | | Mcl-1 bound to compound 24 | | Descriptor: | 2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid, BIPHENYL, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Stuckey, J.A. | | Deposit date: | 2019-08-29 | | Release date: | 2020-03-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins.
J.Med.Chem., 63, 2020
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6UDT
 | | X-ray co-crystal structure of compound 10 bound to human Mcl-1 | | Descriptor: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10,18-dihydroxy-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-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X, Whittington, D. | | Deposit date: | 2019-09-19 | | Release date: | 2019-12-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.5 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
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6UDU
 | | X-ray co-crystal structure of compound 8 bound to human Mcl-1 | | Descriptor: | (4S,11E,17R)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'H,3H,5H,7H-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X, Whittington, D. | | Deposit date: | 2019-09-19 | | Release date: | 2019-12-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.75 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
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6UDV
 | | X-ray co-crystal structure of compound 3 bound to human Mcl-1 | | Descriptor: | (4S,7aR,9aR,10S,11E,14S,15R)-6'-chloro-10-hydroxy-14,15-dimethyl-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, Whittington, D. | | Deposit date: | 2019-09-19 | | Release date: | 2019-12-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.35 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
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6UXO
 | | Crystal structure of BAK core domain BH3-groove-dimer in complex with DDM | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Bcl-2 homologous antagonist/killer, ... | | Authors: | Cowan, A.D, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2019-11-07 | | Release date: | 2020-09-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.799 Å) | | Cite: | BAK core dimers bind lipids and can be bridged by them.
Nat.Struct.Mol.Biol., 27, 2020
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6UXQ
 | | Crystal structure of BAK core domain BH3-groove-dimer in complex with POPC and C8E4 | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, 1,2-ETHANEDIOL, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, ... | | Authors: | Cowan, A.D, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2019-11-07 | | Release date: | 2020-09-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.696 Å) | | Cite: | BAK core dimers bind lipids and can be bridged by them.
Nat.Struct.Mol.Biol., 27, 2020
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6UXN
 | | Crystal structure of BAK core domain BH3-groove-dimer in complex with phosphatidylserine | | Descriptor: | Bcl-2 homologous antagonist/killer, GLYCEROL, O-[(R)-{[(2R)-2,3-bis(octanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine, ... | | Authors: | Cowan, A.D, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2019-11-07 | | Release date: | 2020-09-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | BAK core dimers bind lipids and can be bridged by them.
Nat.Struct.Mol.Biol., 27, 2020
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6UXP
 | | Crystal structure of BAK core domain BH3-groove-dimer in complex with phosphatidylglycerol | | Descriptor: | 1,2-DIOCTANOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL), Bcl-2 homologous antagonist/killer, GLYCEROL | | Authors: | Cowan, A.D, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2019-11-07 | | Release date: | 2020-09-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.492 Å) | | Cite: | BAK core dimers bind lipids and can be bridged by them.
Nat.Struct.Mol.Biol., 27, 2020
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6UXR
 | | Crystal structure of BAK core domain BH3-groove-dimer in complex with LysoPC | | Descriptor: | Bcl-2 homologous antagonist/killer, TETRAETHYLENE GLYCOL, TRIETHYLENE GLYCOL, ... | | Authors: | Cowan, A.D, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2019-11-07 | | Release date: | 2020-09-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | BAK core dimers bind lipids and can be bridged by them.
Nat.Struct.Mol.Biol., 27, 2020
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6UXM
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6V4M
 | | Trichuris suis BCL-2 | | Descriptor: | BCL-2, CHLORIDE ION, SULFATE ION | | Authors: | Fairlie, W.D, Lee, E.F, Smith, B.J. | | Deposit date: | 2019-11-28 | | Release date: | 2020-10-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.599 Å) | | Cite: | Diversity in the intrinsic apoptosis pathway of nematodes.
Commun Biol, 3, 2020
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6ODH
 | | BH3 domain swapped dimer of a BAK fragment | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Bcl-2 homologous antagonist/killer, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Liu, L.-K. | | Deposit date: | 2019-03-26 | | Release date: | 2020-10-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A BAK fragment that binds mitochondrial lipids and releases cytochrome c
To Be Published
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6O4U
 | | Co-crystal structure of Mcl1 with inhibitor | | Descriptor: | (2~{S})-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-~{N}-(2-methylpropylsulfonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X. | | Deposit date: | 2019-03-01 | | Release date: | 2020-03-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Conformational Restriction Toward the Discovery of Macrocyclic MCL1 Inhibitors that Display Efficacy in Mouse Xenograft Models
To Be Published
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6OQN
 | | 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
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6OQD
 | | 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
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6OQB
 | | 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
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6O6G
 | | 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
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