Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
Search by PDB author
6IEO
DownloadVisualize
BU of 6ieo by Molmil
Crystal structure of Mycobacterium tuberculosis HtrA1 (Rv1223) in regulated conformation
Descriptor: Probable serine protease HtrA (DEGP protein), phenylmethanesulfonic acid
Authors:Gupta, A.K, Gopal, B.
Deposit date:2018-09-14
Release date:2018-12-19
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:The crystal structure of Mycobacterium tuberculosis high-temperature requirement A protein reveals an autoregulatory mechanism.
Acta Crystallogr F Struct Biol Commun, 74, 2018
7W21
DownloadVisualize
BU of 7w21 by Molmil
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
7W25
DownloadVisualize
BU of 7w25 by Molmil
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
7VYZ
DownloadVisualize
BU of 7vyz by Molmil
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
7VZ0
DownloadVisualize
BU of 7vz0 by Molmil
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
7W24
DownloadVisualize
BU of 7w24 by Molmil
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
7W22
DownloadVisualize
BU of 7w22 by Molmil
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
7W23
DownloadVisualize
BU of 7w23 by Molmil
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
7W4S
DownloadVisualize
BU of 7w4s by Molmil
Structure of the M. tuberculosis HtrA S363A mutant at room-temperature
Descriptor: Probable serine protease HtrA1
Authors:Gupta, A.K, Gopal, B.
Deposit date:2021-11-29
Release date:2022-12-07
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Allosteric Determinants in High Temperature Requirement A Enzymes Are Conserved and Regulate the Population of Active Conformations.
Acs Chem.Biol., 18, 2023
7W4U
DownloadVisualize
BU of 7w4u by Molmil
Structure of the M. tuberculosis HtrA S407A mutant at room-temperature
Descriptor: Probable serine protease HtrA1
Authors:Gupta, A.K, Gopal, B.
Deposit date:2021-11-29
Release date:2022-12-07
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Allosteric Determinants in High Temperature Requirement A Enzymes Are Conserved and Regulate the Population of Active Conformations.
Acs Chem.Biol., 18, 2023
7W4V
DownloadVisualize
BU of 7w4v by Molmil
Structure of the M. tuberculosis HtrA S413A mutant at room temperature
Descriptor: Probable serine protease HtrA1
Authors:Gupta, A.K, Gopal, B.
Deposit date:2021-11-29
Release date:2022-12-07
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Allosteric Determinants in High Temperature Requirement A Enzymes Are Conserved and Regulate the Population of Active Conformations.
Acs Chem.Biol., 18, 2023
7W4W
DownloadVisualize
BU of 7w4w by Molmil
Structure of the M. tuberculosis HtrA K436A mutant at room-temperature
Descriptor: Probable serine protease HtrA1
Authors:Gupta, A.K, Gopal, B.
Deposit date:2021-11-29
Release date:2022-12-07
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
7W4T
DownloadVisualize
BU of 7w4t by Molmil
Structure of the M. tuberculosis HtrA S367A mutant at room-temperature
Descriptor: Probable serine protease HtrA1
Authors:Gupta, A.K, Gopal, B.
Deposit date:2021-11-29
Release date:2022-12-07
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Allosteric Determinants in High Temperature Requirement A Enzymes Are Conserved and Regulate the Population of Active Conformations.
Acs Chem.Biol., 18, 2023
7W4R
DownloadVisualize
BU of 7w4r by Molmil
Structure of the M. tuberculosis HtrA N269A mutant at room-temperature
Descriptor: Probable serine protease HtrA1
Authors:Gupta, A.K, Gopal, B.
Deposit date:2021-11-29
Release date:2022-12-07
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.701 Å)
Cite:Allosteric Determinants in High Temperature Requirement A Enzymes Are Conserved and Regulate the Population of Active Conformations.
Acs Chem.Biol., 18, 2023
6V5L
DownloadVisualize
BU of 6v5l by Molmil
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:2023-06-14
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
6BNS
DownloadVisualize
BU of 6bns by Molmil
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
5QTZ
DownloadVisualize
BU of 5qtz by Molmil
TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH 6-[1-(2,2-DIFLUOROETHYL)-4-(6-METHYLPYRIDIN-2-YL)-1H-IMIDAZOL-5-YL]IMIDAZO[1,2-A]PYRIDINE
Descriptor: 6-[1-(2,2-difluoroethyl)-4-(6-methylpyridin-2-yl)-1H-imidazol-5-yl]imidazo[1,2-a]pyridine, GLYCEROL, TGF-beta receptor type-1
Authors:Sheriff, S.
Deposit date:2019-11-19
Release date:2020-02-05
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Discovery of BMS-986260, a Potent, Selective, and Orally Bioavailable TGF beta R1 Inhibitor as an Immuno-oncology Agent.
Acs Med.Chem.Lett., 11, 2020
5QU0
DownloadVisualize
BU of 5qu0 by Molmil
TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH 6-[4-(3-CHLORO-4-FLUOROPHENYL)-1-(2-HYDROXYETHYL)-1H-IMIDAZOL-5-YL]IMIDAZO[1,2-B]PYRIDAZINE-3-CARBONITRILE
Descriptor: 6-[4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-1H-imidazol-5-yl]imidazo[1,2-b]pyridazine-3-carbonitrile, GLYCEROL, TGF-beta receptor type-1
Authors:Sheriff, S.
Deposit date:2019-11-19
Release date:2020-02-05
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Discovery of BMS-986260, a Potent, Selective, and Orally Bioavailable TGF beta R1 Inhibitor as an Immuno-oncology Agent.
Acs Med.Chem.Lett., 11, 2020
6U25
DownloadVisualize
BU of 6u25 by Molmil
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS- RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH A TRICYCLIC INVERSE AGONIST
Descriptor: GLYCEROL, NUCLEAR RECEPTOR COACTIVATOR 1 CHIMERA, trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
Authors:Sack, J.
Deposit date:2019-08-19
Release date:2019-11-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:Rationally Designed, Conformationally Constrained Inverse Agonists of ROR gamma t-Identification of a Potent, Selective Series with Biologic-Like in Vivo Efficacy.
J.Med.Chem., 62, 2019
5XE7
DownloadVisualize
BU of 5xe7 by Molmil
Crystal structure of Mycobacterium tuberculosis extracytoplasmic function sigma factor SigJ
Descriptor: ECF RNA polymerase sigma factor SigJ
Authors:Goutam, K, Gopal, B.
Deposit date:2017-04-01
Release date:2017-07-19
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (2.162 Å)
Cite:The fused SnoaL_2 domain in the Mycobacterium tuberculosis sigma factor sigma J modulates promoter recognition
Nucleic Acids Res., 45, 2017
6XFV
DownloadVisualize
BU of 6xfv by Molmil
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A NOVEL INVERSE AGONIST
Descriptor: 1-(4-{(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carbonyl}piperidin-1-yl)ethan-1-one, Nuclear receptor ROR-gamma
Authors:Sack, J.S.
Deposit date:2020-06-16
Release date:2020-08-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of (3S,4S)-3-methyl-3-(4-fluorophenyl)-4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxyprop-2-yl)phenyl)pyrrolidines as novel ROR gamma t inverse agonists.
Bioorg.Med.Chem.Lett., 30, 2020
1LPS
DownloadVisualize
BU of 1lps by Molmil
A STRUCTURAL BASIS FOR THE CHIRAL PREFERENCES OF LIPASES
Descriptor: (1S)-MENTHYL HEXYL PHOSPHONATE GROUP, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Grochulski, P.G, Cygler, M.C.
Deposit date:1995-01-05
Release date:1995-02-14
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:A Structural Basis for the Chiral Preferences of Lipases
J.Am.Chem.Soc., 116, 1994
1LPM
DownloadVisualize
BU of 1lpm by Molmil
A STRUCTURAL BASIS FOR THE CHIRAL PREFERENCES OF LIPASES
Descriptor: (1R)-MENTHYL HEXYL PHOSPHONATE GROUP, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Grochulski, P.G, Cygler, M.C.
Deposit date:1995-01-06
Release date:1995-04-20
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:A Structural Basis for the Chiral Preferences of Lipases
J.Am.Chem.Soc., 116, 1994
6NX1
DownloadVisualize
BU of 6nx1 by Molmil
STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC CO-ACTIVATOR PEPTIDE AND COMPOUND-3 AKA 1,1,1,3,3,3-HEXAFLUORO-2-{4-[1-(4- LUOROBENZENESULFONYL)CYCLOPENTYL]PHENYL}PROPAN-2-OL
Descriptor: 1,1,1,3,3,3-hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol, Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 fusion
Authors:Khan, J.A.
Deposit date:2019-02-07
Release date:2020-02-12
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Structure-based Discovery of Phenyl (3-Phenylpyrrolidin-3-yl)sulfones as Selective, Orally Active ROR gamma t Inverse Agonists.
Acs Med.Chem.Lett., 10, 2019
6O98
DownloadVisualize
BU of 6o98 by Molmil
Crystal structure of RAR-related orphan receptor C in complex with a phenyl (3-phenylpyrrolidin-3-yl)sulfone inhibitor
Descriptor: 1-(4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl}piperazin-1-yl)ethan-1-one, Nuclear receptor ROR-gamma
Authors:Sack, J.S.
Deposit date:2019-03-13
Release date:2019-03-20
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Structure-based Discovery of Phenyl (3-Phenylpyrrolidin-3-yl)sulfones as Selective, Orally Active ROR gamma t Inverse Agonists.
ACS Med Chem Lett, 10, 2019

 

12>

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon