7C2M
 
 | | Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis complexed with NITD-349 | | Descriptor: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, Chimera of drug exporters of the RND superfamily-like protein and Endolysin, N-(4,4-dimethylcyclohexyl)-4,6-bis(fluoranyl)-1H-indole-2-carboxamide, ... | | Authors: | Zhang, B, Yang, X, Hu, T, Rao, Z. | | Deposit date: | 2020-05-08 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural Basis for the Inhibition of Mycobacterial MmpL3 by NITD-349 and SPIRO.
J.Mol.Biol., 432, 2020
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7D8C
 | | Crystal structure of the Cas12i1-crRNA binary complex | | Descriptor: | 12i1, CITRIC ACID, RNA (3-MER), ... | | Authors: | Zhang, B, Luo, D.Y, Li, Y, OuYang, S.Y. | | Deposit date: | 2020-10-07 | | Release date: | 2021-05-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Mechanistic insights into the R-loop formation and cleavage in CRISPR-Cas12i1.
Nat Commun, 12, 2021
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7D3J
 | | Crystal structure of the Cas12i1 R-loop complex after target DNA cleavage | | Descriptor: | 12i1-WT, CITRIC ACID, DNA (23-MER), ... | | Authors: | Zhang, B, Luo, D.Y, Li, Y, OuYang, S.Y. | | Deposit date: | 2020-09-19 | | Release date: | 2021-05-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Mechanistic insights into the R-loop formation and cleavage in CRISPR-Cas12i1.
Nat Commun, 12, 2021
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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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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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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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7ENZ
 | | Crystal structure of Phenanthredinone moiety in complex with the second bromodomain of BRD2 (BRD2-BD2). | | Descriptor: | Bromodomain-containing protein 2, TRIETHYLENE GLYCOL, phenanthridin-6(5H)-one | | 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 (1.7 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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7D2L
 | | Crystal structure of the Cas12i1 R-loop complex before target DNA cleavage | | Descriptor: | 12i1-D647A, CITRIC ACID, DNA (26-MER), ... | | Authors: | Zhang, B, Luo, D.Y, Li, Y, OuYang, S.Y. | | Deposit date: | 2020-09-16 | | Release date: | 2021-05-19 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Mechanistic insights into the R-loop formation and cleavage in CRISPR-Cas12i1.
Nat Commun, 12, 2021
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6IV8
 | | the selenomethionine(SeMet)-derived Cas13d binary complex | | Descriptor: | MAGNESIUM ION, RNA (51-MER), RNA (53-MER), ... | | Authors: | Zhang, B, Ye, Y.M, Ye, W.W, OuYang, S.Y. | | Deposit date: | 2018-12-02 | | Release date: | 2019-06-19 | | Last modified: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Two HEPN domains dictate CRISPR RNA maturation and target cleavage in Cas13d.
Nat Commun, 10, 2019
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7FE5
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7FE6
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7FE0
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7E36
 | | A [6+4]-cycloaddition adduct is the biosynthetic intermediate in streptoseomycin biosynthesis | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Alkanesulfonate monooxygenase SsuD/methylene tetrahydromethanopterin reductase-like flavin-dependent oxidoreductase (Luciferase family), ... | | Authors: | Zhang, B, Ge, H.M. | | Deposit date: | 2021-02-08 | | Release date: | 2021-03-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A [6+4]-cycloaddition adduct is the biosynthetic intermediate in streptoseomycin biosynthesis.
Nat Commun, 12, 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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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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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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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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7EU9
 | | Crystal structure of the selenomethionine(SeMet)-derived Cas12i1 R-loop complex before target DNA cleavage | | Descriptor: | CITRIC ACID, Cas12i1 D647A mutant, DNA (24-MER), ... | | Authors: | Zhang, B, Luo, D.Y, Li, Y, OuYang, S.Y. | | Deposit date: | 2021-05-16 | | Release date: | 2021-05-26 | | Last modified: | 2021-06-23 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Mechanistic insights into the R-loop formation and cleavage in CRISPR-Cas12i1.
Nat Commun, 12, 2021
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7C2N
 | | Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis complexed with SPIRO | | Descriptor: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, 1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine], Drug exporters of the RND superfamily-like protein,Endolysin, ... | | Authors: | Zhang, B, Yang, X, Hu, T, Rao, Z. | | Deposit date: | 2020-05-08 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Structural Basis for the Inhibition of Mycobacterial MmpL3 by NITD-349 and SPIRO.
J.Mol.Biol., 432, 2020
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6IV9
 | | the Cas13d binary complex | | Descriptor: | Cas13d, MAGNESIUM ION, crRNA (50-MER) | | Authors: | Zhang, B, Ye, Y.M, Ye, W.W, OuYang, S.Y. | | Deposit date: | 2018-12-02 | | Release date: | 2019-06-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Two HEPN domains dictate CRISPR RNA maturation and target cleavage in Cas13d.
Nat Commun, 10, 2019
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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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