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2AG2
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BU of 2ag2 by Molmil
Crystal Structure Analysis of GM2-activator protein complexed with Phosphatidylcholine
Descriptor: (7R)-4,7-DIHYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE, 2-(((R)-2,3-DIHYDROXYPROPYL)PHOSPHORYLOXY)-N,N,N-TRIMETHYLETHANAMINIUM, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Wright, C.S, Mi, L.Z, Lee, S, Rastinejad, F.
Deposit date:2005-07-26
Release date:2005-10-25
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structure Analysis of Phosphatidylcholine-GM2-Activator Product Complexes: Evidence for Hydrolase Activity.
Biochemistry, 44, 2005
7KQJ
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BU of 7kqj by Molmil
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692) IN COMPLEX WITH A NOVEL TRICYCLIC-CARBOCYLIC RORGT INVERSE AGONIST
Descriptor: N-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-hydroxy-2-methylpropanamide, Nuclear receptor ROR-gamma
Authors:Sack, J.S.
Deposit date:2020-11-16
Release date:2021-02-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.645 Å)
Cite:Tricyclic-Carbocyclic ROR gamma t Inverse Agonists-Discovery of BMS-986313.
J.Med.Chem., 64, 2021
4PZA
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BU of 4pza by Molmil
The complex structure of mycobacterial glucosyl-3-phosphoglycerate phosphatase Rv2419c with inorganic phosphate
Descriptor: Glucosyl-3-phosphoglycerate phosphatase, PHOSPHATE ION
Authors:Zhou, W.H, Zheng, Q.Q, Jiang, D.Q, Zhang, W, Zhang, Q.Q, Jin, J, Li, X, Yang, H.T, Shaw, N, Rao, Z.
Deposit date:2014-03-29
Release date:2014-06-11
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.776 Å)
Cite:Mechanism of dephosphorylation of glucosyl-3-phosphoglycerate by a histidine phosphatase
J.Biol.Chem., 289, 2014
7JH2
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BU of 7jh2 by Molmil
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A POTENT, SELECTIVE AND ORALLY BIOAVAILABLE ROR-GAMMA-T INVERSE AGONIST
Descriptor: 2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile, Nuclear receptor ROR-gamma, SULFATE ION
Authors:Sack, J.S.
Deposit date:2020-07-20
Release date:2020-08-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.367 Å)
Cite:Discovery of 2,6-difluorobenzyl ether series of phenyl ((R)-3-phenylpyrrolidin-3-yl)sulfones as surprisingly potent, selective and orally bioavailable ROR gamma t inverse agonists.
Bioorg.Med.Chem.Lett., 30, 2020
4PZ9
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BU of 4pz9 by Molmil
The native structure of mycobacterial glucosyl-3-phosphoglycerate phosphatase Rv2419c
Descriptor: Glucosyl-3-phosphoglycerate phosphatase
Authors:Zhou, W.H, Zheng, Q.Q, Jiang, D.Q, Zhang, W, Zhang, Q.Q, Jin, J, Li, X, Yang, H.T, Shaw, N, Rao, Z.
Deposit date:2014-03-28
Release date:2014-06-11
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Mechanism of dephosphorylation of glucosyl-3-phosphoglycerate by a histidine phosphatase
J.Biol.Chem., 289, 2014
4QIH
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BU of 4qih by Molmil
The structure of mycobacterial glucosyl-3-phosphoglycerate phosphatase Rv2419c complexes with VO3
Descriptor: Glucosyl-3-phosphoglycerate phosphatase, VANADATE ION
Authors:Zhou, W.H, Zheng, Q.Q, Jiang, D.Q, Zhang, W, Zhang, Q.Q, Jin, J, Li, X, Yang, H.T, Shaw, N, Rao, Z.
Deposit date:2014-05-30
Release date:2014-06-11
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.299 Å)
Cite:Mechanism of dephosphorylation of glucosyl-3-phosphoglycerate by a histidine phosphatase
J.Biol.Chem., 289, 2014
3E51
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BU of 3e51 by Molmil
Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor
Descriptor: N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-pyrrolidin-1-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase
Authors:Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R.
Deposit date:2008-08-12
Release date:2009-08-18
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda(6)-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 5: Exploration of pyridazinones containing 6-amino-substituents.
Bioorg.Med.Chem.Lett., 18, 2008
6J2W
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BU of 6j2w by Molmil
The structure of OBA3-OTA complex
Descriptor: DNA (5'-D(*CP*GP*GP*GP*GP*CP*GP*AP*AP*GP*CP*GP*GP*GP*TP*CP*CP*CP*G)-3'), N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-D-phenylalanine
Authors:Xu, G.H, Li, C.G.
Deposit date:2019-01-03
Release date:2019-02-27
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Structure-guided post-SELEX optimization of an ochratoxin A aptamer.
Nucleic Acids Res., 47, 2019
6WI7
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BU of 6wi7 by Molmil
RING1B-BMI1 fusion in closed conformation
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, E3 ubiquitin-protein ligase RING2, Polycomb complex protein BMI-1 chimera, ...
Authors:Cho, H.J, Cierpicki, T.
Deposit date:2020-04-08
Release date:2021-04-14
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.702 Å)
Cite:Small-molecule inhibitors targeting Polycomb repressive complex 1 RING domain.
Nat.Chem.Biol., 17, 2021
6WI8
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BU of 6wi8 by Molmil
Inhibitor compound-induced confrontational change in Ring1b-Bmi1 domain structure
Descriptor: E3 ubiquitin-protein ligase RING2,Polycomb complex protein BMI-1 chimera, ZINC ION
Authors:Cho, H.J, Cierpicki, T.
Deposit date:2020-04-09
Release date:2021-04-14
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.092 Å)
Cite:Small-molecule inhibitors targeting Polycomb repressive complex 1 RING domain.
Nat.Chem.Biol., 17, 2021
4GAX
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BU of 4gax by Molmil
Crystal Structure of an alpha-Bisabolol synthase mutant
Descriptor: Amorpha-4,11-diene synthase
Authors:Li, J, Peng, Z.
Deposit date:2012-07-26
Release date:2013-03-13
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9948 Å)
Cite:Rational engineering of plasticity residues of sesquiterpene synthases from Artemisia annua: product specificity and catalytic efficiency.
Biochem.J., 451, 2013
4FJQ
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BU of 4fjq by Molmil
Crystal Structure of an alpha-Bisabolol synthase
Descriptor: Amorpha-4,11-diene synthase
Authors:Jianxu, L, Peng, Z.
Deposit date:2012-06-12
Release date:2013-03-13
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.0001 Å)
Cite:Rational engineering of plasticity residues of sesquiterpene synthases from Artemisia annua: product specificity and catalytic efficiency.
Biochem.J., 451, 2013
7ND1
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BU of 7nd1 by Molmil
First-in-class small molecule inhibitors of Polycomb Repressive Complex 1 (PRC1) RING domain
Descriptor: 3-(2-chlorophenyl)-4-ethyl-5-(1~{H}-indol-4-yl)-1~{H}-pyrrole-2-carboxylic acid, E3 ubiquitin-protein ligase RING2, Polycomb complex protein BMI-1, ...
Authors:Cierpicki, T, Lund, G, Jaremko, L.
Deposit date:2021-01-29
Release date:2021-06-16
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Small-molecule inhibitors targeting Polycomb repressive complex 1 RING domain.
Nat.Chem.Biol., 17, 2021
6XFV
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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
2D2D
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BU of 2d2d by Molmil
Crystal Structure Of SARS-CoV Mpro in Complex with an Inhibitor I2
Descriptor: 3C-like proteinase, ETHYL (2E,4S)-4-[((2R)-2-{[N-(TERT-BUTOXYCARBONYL)-L-VALYL]AMINO}-2-PHENYLETHANOYL)AMINO]-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENT-2-ENOATE
Authors:Yang, H, Bartlam, M, Xue, X, Yang, K, Liang, W, Ding, Y, Rao, Z.
Deposit date:2005-09-08
Release date:2005-09-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Design of Wide-Spectrum Inhibitors Targeting Coronavirus Main Proteases.
Plos Biol., 3, 2005
6P9F
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BU of 6p9f by Molmil
Crystal structure of RAR-related orphan receptor C (NHIS-RORGT(244-487)-L6-SRC1(678-692)) in complex with a phenyl (3-phenylpyrrolidin-3-yl)sulfone inhibitor
Descriptor: Nuclear receptor ROR-gamma, Nuclear receptor coactivator 1 chimera, trans-4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl}cyclohexane-1-carboxylic acid
Authors:Sack, J.
Deposit date:2019-06-10
Release date:2019-07-17
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Identification of potent, selective and orally bioavailable phenyl ((R)-3-phenylpyrrolidin-3-yl)sulfone analogues as ROR gamma t inverse agonists.
Bioorg.Med.Chem.Lett., 29, 2019
8ZLO
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BU of 8zlo by Molmil
F0502B-bound E46K alpha-synuclein fibril
Descriptor: 2-bromanyl-4-[(~{E})-2-[6-[2-(2-fluoranylethoxy)ethyl-methyl-amino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol, Alpha-synuclein
Authors:Liu, K.E, Tao, Y.Q, Li, D, Liu, C.
Deposit date:2024-05-20
Release date:2024-09-11
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Binding adaptability of chemical ligands to polymorphic alpha-synuclein amyloid fibrils.
Proc.Natl.Acad.Sci.USA, 121, 2024
8ZMY
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BU of 8zmy by Molmil
F0502B-bound WT polymorph 5a alpha-synuclein fibril
Descriptor: 2-bromanyl-4-[(~{E})-2-[6-[2-(2-fluoranylethoxy)ethyl-methyl-amino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol, Alpha-synuclein
Authors:Liu, K.E, Tao, Y.Q, Li, D, Liu, C.
Deposit date:2024-05-24
Release date:2024-09-11
Last modified:2024-10-16
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Binding adaptability of chemical ligands to polymorphic alpha-synuclein amyloid fibrils.
Proc.Natl.Acad.Sci.USA, 121, 2024
8ZLP
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BU of 8zlp by Molmil
apo WT polymorph 5a alpha-synuclein fibril
Descriptor: Alpha-synuclein
Authors:Liu, K.E, Tao, Y.Q, Li, D, Liu, C.
Deposit date:2024-05-20
Release date:2024-09-11
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Binding adaptability of chemical ligands to polymorphic alpha-synuclein amyloid fibrils.
Proc.Natl.Acad.Sci.USA, 121, 2024
6INB
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BU of 6inb by Molmil
Crystal structure of an acetolactate decarboxylase from Klebsiella pneumoniae
Descriptor: Alpha-acetolactate decarboxylase, CHLORIDE ION, ZINC ION
Authors:Wu, W, Zhang, Q, Bartlam, M.
Deposit date:2018-10-24
Release date:2019-01-16
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural characterization of an acetolactate decarboxylase from Klebsiella pneumoniae
Biochem. Biophys. Res. Commun., 509, 2019
6INC
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BU of 6inc by Molmil
Crystal structure of an acetolactate decarboxylase from Klebsiella pneumoniae
Descriptor: 1,2-ETHANEDIOL, Alpha-acetolactate decarboxylase, CHLORIDE ION, ...
Authors:Wu, W, Zhang, Q, Bartlam, M.
Deposit date:2018-10-24
Release date:2019-01-16
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.604 Å)
Cite:Structural characterization of an acetolactate decarboxylase from Klebsiella pneumoniae
Biochem. Biophys. Res. Commun., 509, 2019
6JC4
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BU of 6jc4 by Molmil
Crystal structure of the urease accessory protein UreF from Klebsiella pneumoniae
Descriptor: Urease accessory protein UreF
Authors:Wu, W, Zhang, Q, Bartlam, M.
Deposit date:2019-01-28
Release date:2020-01-29
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural characterization of the urease accessory protein UreF from Klebsiella pneumoniae.
Acta Crystallogr.,Sect.F, 78, 2022
6KMZ
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BU of 6kmz by Molmil
caspase-4 P22/P10 C258A in complex with human GSDMD-C domain
Descriptor: Caspase-4, Gasdermin-D
Authors:Ding, J, Sun, Q.
Deposit date:2019-08-01
Release date:2020-03-11
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (3.61 Å)
Cite:Structural Mechanism for GSDMD Targeting by Autoprocessed Caspases in Pyroptosis.
Cell, 180, 2020
6KMT
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BU of 6kmt by Molmil
P32 of caspase-11 mutant C254A
Descriptor: Caspase-4
Authors:Ding, J, Sun, Q.
Deposit date:2019-08-01
Release date:2020-03-11
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural Mechanism for GSDMD Targeting by Autoprocessed Caspases in Pyroptosis.
Cell, 180, 2020
6KMU
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BU of 6kmu by Molmil
P22/P10 complex of caspase-11 mutant C254A
Descriptor: Caspase-4
Authors:Ding, J, Sun, Q.
Deposit date:2019-08-01
Release date:2020-03-11
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Mechanism for GSDMD Targeting by Autoprocessed Caspases in Pyroptosis.
Cell, 180, 2020

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