6IEO
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7VZ0
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![BU of 7vz0 by Molmil](/molmil-images/mine/7vz0) | Structure of the M. tuberculosis HtrA S407A mutant | Descriptor: | Probable serine protease HtrA1 | Authors: | Gupta, A.K, Gopal, B. | Deposit date: | 2021-11-15 | Release date: | 2022-11-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Allosteric Determinants in High Temperature Requirement A Enzymes Are Conserved and Regulate the Population of Active Conformations. Acs Chem.Biol., 18, 2023
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7VYZ
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![BU of 7vyz by Molmil](/molmil-images/mine/7vyz) | Structure of the M. tuberculosis HtrA S367A mutant | Descriptor: | Probable serine protease HtrA1 | Authors: | Gupta, A.K, Gopal, B. | Deposit date: | 2021-11-15 | Release date: | 2022-11-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.401 Å) | Cite: | Allosteric Determinants in High Temperature Requirement A Enzymes Are Conserved and Regulate the Population of Active Conformations. Acs Chem.Biol., 18, 2023
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7W22
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![BU of 7w22 by Molmil](/molmil-images/mine/7w22) | Structure of the M. tuberculosis HtrA K436A mutant | Descriptor: | Probable serine protease HtrA1 | Authors: | Gupta, A.K, Gopal, B. | Deposit date: | 2021-11-21 | Release date: | 2022-11-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Allosteric Determinants in High Temperature Requirement A Enzymes Are Conserved and Regulate the Population of Active Conformations. Acs Chem.Biol., 18, 2023
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7W25
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![BU of 7w25 by Molmil](/molmil-images/mine/7w25) | Structure of the M. tuberculosis HtrA S413A mutant | Descriptor: | Probable serine protease HtrA1 | Authors: | Gupta, A.K, Gopal, B. | Deposit date: | 2021-11-21 | Release date: | 2022-11-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Allosteric Determinants in High Temperature Requirement A Enzymes Are Conserved and Regulate the Population of Active Conformations. Acs Chem.Biol., 18, 2023
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7W23
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![BU of 7w23 by Molmil](/molmil-images/mine/7w23) | Structure of the M. tuberculosis HtrA S363A mutant | Descriptor: | Probable serine protease HtrA1 | Authors: | Gupta, A.K, Gopal, B. | Deposit date: | 2021-11-21 | Release date: | 2022-11-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Allosteric Determinants in High Temperature Requirement A Enzymes Are Conserved and Regulate the Population of Active Conformations. Acs Chem.Biol., 18, 2023
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7W24
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![BU of 7w24 by Molmil](/molmil-images/mine/7w24) | Structure of the M. tuberculosis HtrA N383A mutant | Descriptor: | Probable serine protease HtrA1 | Authors: | Gupta, A.K, Gopal, B. | Deposit date: | 2021-11-21 | Release date: | 2022-11-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Allosteric Determinants in High Temperature Requirement A Enzymes Are Conserved and Regulate the Population of Active Conformations. Acs Chem.Biol., 18, 2023
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7W21
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![BU of 7w21 by Molmil](/molmil-images/mine/7w21) | Structure of the M. tuberculosis HtrA N269A mutant | Descriptor: | Probable serine protease HtrA1 | Authors: | Gupta, A.K, Gopal, B. | Deposit date: | 2021-11-21 | Release date: | 2022-11-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Allosteric Determinants in High Temperature Requirement A Enzymes Are Conserved and Regulate the Population of Active Conformations. Acs Chem.Biol., 18, 2023
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7W4R
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7W4W
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7W4T
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7W4U
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7W4S
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7W4V
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6V5L
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![BU of 6v5l by Molmil](/molmil-images/mine/6v5l) | The HADDOCK structure model of GDP KRas in complex with its allosteric inhibitor E22 | Descriptor: | (2R)-2-[2-(1H-indole-3-carbonyl)hydrazinyl]-2-phenylacetamide, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Wang, X, Gupta, A.K, Prakash, P, Putkey, J.P, Gorfe, A.A. | Deposit date: | 2019-12-04 | Release date: | 2019-12-18 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Multi target ensemble based virtual screening yields novel allosteric KRAS inhibitors at high success rate Chemical Biology & Drug Design, 94, 2019
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6BNS
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![BU of 6bns by Molmil](/molmil-images/mine/6bns) | STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC co-activator peptide and Compound 25a AKA BICYCLIC HEXAFLUOROISOPROPYL 2 ALCOHOL SULFONAMIDES | Descriptor: | 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide, Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 Chimera | Authors: | DHAR, T.G, GONG, H, WEINSTEIN, D.S, LU, Z, DUAN, J.J.W, STACHURA, S, HAQUE, L, KARMAKAR, A, HEMAGIRI, H, RAUT, D.K, GUPTA, A.K, KHAN, J.A, SACK, J.S, CAMAC, D.M, PUDZIANOWSKI, A.A, WU, D.R, YARDE, M, SHEN, D.R, BOROWSKI, V, XIE, J.H, SUN, H, ARIENZO, C.D, DABROS, M, GALELLA, M.A, WANG, F, WEIGELT, C.A, ZHAO, Q, FOSTER, W, SOMERVILLE, J.E, SALTER-CID, L.M, BARRISH, J.C, CARTER, P.H. | Deposit date: | 2017-11-17 | Release date: | 2017-12-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (ROR gamma /RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity. Bioorg. Med. Chem. Lett., 28, 2018
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