5XHE
 
 | | Crystal structure analysis of the second bromodomain of BRD2 covalently linked to b-mercaptoethanol | | Descriptor: | Bromodomain-containing protein 2, GLYCEROL, TRIETHYLENE GLYCOL | | Authors: | Padmanabhan, B, Mathur, S, Tripathi, S.K, Deshmukh, P. | | Deposit date: | 2017-04-20 | | Release date: | 2017-09-06 | | Last modified: | 2018-08-01 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Insights into the crystal structure of BRD2-BD2 - phenanthridinone complex and theoretical studies on phenanthridinone analogs.
J. Biomol. Struct. Dyn., 36, 2018
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5XHK
 | | Crystal structure of the BRD2-BD2 in complex with phenanthridinone | | Descriptor: | Bromodomain-containing protein 2, GLYCEROL, METHOXYETHANE, ... | | Authors: | Padmanabhan, B, Mathur, S, Tripathi, S, Deshmukh, P. | | Deposit date: | 2017-04-21 | | Release date: | 2017-09-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Insights into the crystal structure of BRD2-BD2 - phenanthridinone complex and theoretical studies on phenanthridinone analogs.
J. Biomol. Struct. Dyn., 36, 2018
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5YTO
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7ENV
 | | crystal structure of NS5 in complex with the N-terminal bromodomain of BRD2 (BRD2-BD1). | | Descriptor: | 7-chloranyl-2-[(3-chlorophenyl)amino]pyrano[3,4-e][1,3]oxazine-4,5-dione, Bromodomain-containing protein 2, SULFATE ION | | Authors: | Padmanabhan, B, Arole, A, Deshmukh, P, Ashok, S. | | Deposit date: | 2021-04-19 | | Release date: | 2022-03-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structural investigation of a pyrano-1,3-oxazine derivative and the phenanthridinone core moiety against BRD2 bromodomains.
Acta Crystallogr.,Sect.F, 78, 2022
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7EO5
 | | Crystal structure of pyrano 1,3, oxazine derivative in complex with the second bromodomain of BRD2 | | Descriptor: | 7-chloranyl-2-[(3-chlorophenyl)amino]pyrano[3,4-e][1,3]oxazine-4,5-dione, Bromodomain-containing protein 2, TRIETHYLENE GLYCOL | | Authors: | Padmanabhan, B, Arole, A, Deshmukh, P, Ashok, S. | | Deposit date: | 2021-04-21 | | Release date: | 2022-03-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural investigation of a pyrano-1,3-oxazine derivative and the phenanthridinone core moiety against BRD2 bromodomains.
Acta Crystallogr.,Sect.F, 78, 2022
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7C5E
 | | Crystal structure of Keap1 in complex with fumarate (FUM) | | Descriptor: | ACETATE ION, FUMARIC ACID, Kelch-like ECH-associated protein 1, ... | | Authors: | Padmanabhan, B, Unni, S, Deshmukh, P. | | Deposit date: | 2020-05-19 | | Release date: | 2020-08-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural insights into the multiple binding modes of Dimethyl Fumarate (DMF) and its analogs to the Kelch domain of Keap1.
Febs J., 288, 2021
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7C60
 | | Crystal structure of Keap1 in complex with monoethyl fumarate (MEF) | | Descriptor: | (~{Z})-4-ethoxy-4-oxidanylidene-but-2-enoic acid, ACETATE ION, Kelch-like ECH-associated protein 1, ... | | Authors: | Padmanabhan, B, Unni, S, Deshmukh, P, Krishnappa, G. | | Deposit date: | 2020-05-21 | | Release date: | 2020-08-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural insights into the multiple binding modes of Dimethyl Fumarate (DMF) and its analogs to the Kelch domain of Keap1.
Febs J., 288, 2021
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7VRM
 | | crystal structure of BRD2-BD2 in complex with purine derivative | | Descriptor: | Bromodomain-containing protein 2, THEOPHYLLINE | | Authors: | Padmanabhan, B, Arole, A, Deshmukh, P, Ashok, S, Mathur, S. | | Deposit date: | 2021-10-23 | | Release date: | 2023-02-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structural and biochemical insights into purine-based drug molecules in hBRD2 delineate a unique binding mode opening new vistas in the design of inhibitors of the BET family.
Acta Crystallogr D Struct Biol, 79, 2023
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7VRO
 | | crystal structure of BRD2-BD1 in complex with purine derivative | | Descriptor: | Bromodomain-containing protein 2, SULFATE ION, THEOBROMINE | | Authors: | Padmanabhan, B, Arole, A, Deshmukh, P, Ashok, S, Mathur, S. | | Deposit date: | 2021-10-23 | | Release date: | 2023-02-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural and biochemical insights into purine-based drug molecules in hBRD2 delineate a unique binding mode opening new vistas in the design of inhibitors of the BET family.
Acta Crystallogr D Struct Biol, 79, 2023
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7VSF
 | | crystal structure of BRD2-BD1 in complex with purine derivative | | Descriptor: | 3-methyl-7-propyl-purine-2,6-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Bromodomain-containing protein 2, ... | | Authors: | Padmanabhan, B, Arole, A, Deshmukh, P, Ashok, S, Mathur, S. | | Deposit date: | 2021-10-26 | | Release date: | 2023-02-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural and biochemical insights into purine-based drug molecules in hBRD2 delineate a unique binding mode opening new vistas in the design of inhibitors of the BET family.
Acta Crystallogr D Struct Biol, 79, 2023
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7VRI
 | | crystal structure of BRD2-BD2 in complex with guanosine analog | | Descriptor: | 9-HYROXYETHOXYMETHYLGUANINE, Bromodomain-containing protein 2 | | Authors: | Padmanabhan, B, Arole, A, Deshmukh, P, Ashok, S, Mathur, S. | | Deposit date: | 2021-10-23 | | Release date: | 2023-02-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural and biochemical insights into purine-based drug molecules in hBRD2 delineate a unique binding mode opening new vistas in the design of inhibitors of the BET family.
Acta Crystallogr D Struct Biol, 79, 2023
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7VRZ
 | | crystal structure of BRD2-BD1 in complex with purine derivative | | Descriptor: | Bromodomain-containing protein 2, Doxofylline, SULFATE ION | | Authors: | Padmanabhan, B, Arole, A, Deshmukh, P, Ashok, S, Mathur, S. | | Deposit date: | 2021-10-25 | | Release date: | 2023-02-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural and biochemical insights into purine-based drug molecules in hBRD2 delineate a unique binding mode opening new vistas in the design of inhibitors of the BET family.
Acta Crystallogr D Struct Biol, 79, 2023
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7VRQ
 | | crystal structure of BRD2-BD2 in complex with purine derivative | | Descriptor: | Bromodomain-containing protein 2, GLYCEROL, THEOBROMINE | | Authors: | Padmanabhan, B, Arole, A, Deshmukh, P, Ashok, S, Mathur, S. | | Deposit date: | 2021-10-23 | | Release date: | 2023-02-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Structural and biochemical insights into purine-based drug molecules in hBRD2 delineate a unique binding mode opening new vistas in the design of inhibitors of the BET family.
Acta Crystallogr D Struct Biol, 79, 2023
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7VS0
 | | crystal structure of BRD2-BD2 in complex with purine derivative | | Descriptor: | Bromodomain-containing protein 2, Doxofylline, GLYCEROL | | Authors: | Padmanabhan, B, Arole, A, Deshmukh, P, Ashok, S, Mathur, S. | | Deposit date: | 2021-10-25 | | Release date: | 2023-02-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Structural and biochemical insights into purine-based drug molecules in hBRD2 delineate a unique binding mode opening new vistas in the design of inhibitors of the BET family.
Acta Crystallogr D Struct Biol, 79, 2023
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7VRK
 | | crystal structure of BRD2-BD1 in complex with purine derivative | | Descriptor: | Bromodomain-containing protein 2, SULFATE ION, THEOPHYLLINE | | Authors: | Padmanabhan, B, Arole, A, Deshmukh, P, Ashok, S, Mathur, S. | | Deposit date: | 2021-10-23 | | Release date: | 2023-02-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Structural and biochemical insights into purine-based drug molecules in hBRD2 delineate a unique binding mode opening new vistas in the design of inhibitors of the BET family.
Acta Crystallogr D Struct Biol, 79, 2023
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7VRH
 | | crystal structure of BRD2-BD1 in complex with guanosine analog | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 9-HYROXYETHOXYMETHYLGUANINE, Bromodomain-containing protein 2, ... | | Authors: | Padmanabhan, B, Arole, A, Deshmukh, P, Ashok, S, Mathur, S. | | Deposit date: | 2021-10-22 | | Release date: | 2023-02-01 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural and biochemical insights into purine-based drug molecules in hBRD2 delineate a unique binding mode opening new vistas in the design of inhibitors of the BET family.
Acta Crystallogr D Struct Biol, 79, 2023
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7VS1
 | | crystal structure of BRD2-BD2 in complex with purine derivative | | Descriptor: | 3-methyl-7-propyl-purine-2,6-dione, Bromodomain-containing protein 2, GLYCEROL | | Authors: | Padmanabhan, B, Arole, A, Deshmukh, P, Ashok, S, Mathur, S. | | Deposit date: | 2021-10-25 | | Release date: | 2023-02-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Structural and biochemical insights into purine-based drug molecules in hBRD2 delineate a unique binding mode opening new vistas in the design of inhibitors of the BET family.
Acta Crystallogr D Struct Biol, 79, 2023
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2YXY
 | | Crystarl structure of Hypothetical conserved protein, GK0453 | | Descriptor: | Hypothetical conserved protein, GK0453 | | Authors: | Nakamu, Y, Bessho, Y, Padmanabhan, B, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2007-04-27 | | Release date: | 2007-10-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of the hypothetical DUF1811-family protein GK0453 from Geobacillus kaustophilus HTA426
Acta Crystallogr.,Sect.F, 69, 2013
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2CU9
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2DYH
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2DWZ
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2DX8
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6A9O
 | | Rational discovery of a SOD1 tryptophan oxidation inhibitor with therapeutic potential for amyotrophic lateral sclerosis | | Descriptor: | 2'-[(6-oxo-5,6-dihydrophenanthridin-3-yl)carbamoyl][1,1'-biphenyl]-2-carboxylic acid, DIMETHYL SULFOXIDE, Dihydrogen tetrasulfide, ... | | Authors: | Manjula, R, Padmanabhan, B. | | Deposit date: | 2018-07-14 | | Release date: | 2019-07-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Rational discovery of a SOD1 tryptophan oxidation inhibitor with therapeutic potential for amyotrophic lateral sclerosis.
J.Biomol.Struct.Dyn., 37, 2019
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8GSQ
 | | Structure based studies reveal an atypical antipsychotic drug candidate - Paliperidone as a potent hSOD1 modulator with implications in ALS treatment. | | Descriptor: | (9~{R})-3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-oxidanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one, GLYCEROL, Superoxide dismutase [Cu-Zn], ... | | Authors: | Aouti, S, Padmanabhan, B. | | Deposit date: | 2022-09-06 | | Release date: | 2023-06-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-based discovery of an antipsychotic drug, paliperidone, as a modulator of human superoxide dismutase 1: a potential therapeutic target in amyotrophic lateral sclerosis.
Acta Crystallogr D Struct Biol, 79, 2023
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5IBN
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