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6D36
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BU of 6d36 by Molmil
Structure of human ARH3 bound to ADP-ribose and magnesium
Descriptor: MAGNESIUM ION, Poly(ADP-ribose) glycohydrolase ARH3, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE
Authors:Pourfarjam, Y, Ventura, J, Kurinov, I, Kim, I.K.
Deposit date:2018-04-14
Release date:2018-06-20
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure of human ADP-ribosyl-acceptor hydrolase 3 bound to ADP-ribose reveals a conformational switch that enables specific substrate recognition.
J.Biol.Chem., 293, 2018
8SGB
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BU of 8sgb by Molmil
Crystal Structure of CD1d-lipid complexed with Beta-2-Microglobulin, TCR Alpha-Chain and TCR Beta-Chain
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d, Beta-2-microglobulin, ...
Authors:Chan Yew Poa, K.T.O, Le Nours, J, Rossjohn, J.
Deposit date:2023-04-12
Release date:2024-04-24
Method:X-RAY DIFFRACTION (2.80001545 Å)
Cite:Semi-invariant human type II Natural Killer T cells recognise CD1d independently of bound lipids.
To Be Published
6Q7W
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BU of 6q7w by Molmil
Crystal structure of PqsR (MvfR) ligand-binding domain in complex with compound 20
Descriptor: GLYCEROL, Transcriptional regulator MvfR, ~{N}4-[3-(4-fluorophenyl)propyl]-6-(trifluoromethyl)pyridine-2,4-diamine
Authors:Witzgall, F, Blankenfeldt, W.
Deposit date:2018-12-13
Release date:2019-11-20
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.82 Å)
Cite:Flexible Fragment Growing Boosts Potency of Quorum-Sensing Inhibitors against Pseudomonas aeruginosa Virulence.
Chemmedchem, 15, 2020
1IFL
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BU of 1ifl by Molmil
MOLECULAR MODELS AND STRUCTURAL COMPARISONS OF NATIVE AND MUTANT CLASS I FILAMENTOUS BACTERIOPHAGES FF (FD, F1, M13), IF1 AND IKE
Descriptor: INOVIRUS
Authors:Marvin, D.A.
Deposit date:1994-01-31
Release date:1994-07-31
Last modified:2024-02-07
Method:FIBER DIFFRACTION (5 Å)
Cite:Molecular models and structural comparisons of native and mutant class I filamentous bacteriophages Ff (fd, f1, M13), If1 and IKe.
J.Mol.Biol., 235, 1994
1J6O
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BU of 1j6o by Molmil
Crystal structure of TatD-related deoxyribonuclease (TM0667) from Thermotoga maritima at 1.8 A resolution
Descriptor: ISOPROPYL ALCOHOL, TatD-related deoxyribonuclease
Authors:Joint Center for Structural Genomics (JCSG)
Deposit date:2002-07-09
Release date:2002-10-30
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of TatD-related deoxyribonuclease (TM0667) from Thermotoga maritima at 1.8 A resolution
To be published
6NZD
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BU of 6nzd by Molmil
Cryo-EM Structure of the Lysosomal Folliculin Complex (FLCN-FNIP2-RagA-RagC-Ragulator)
Descriptor: 9-{5-O-[(S)-hydroxy{[(R)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-3,9-dihydro-1H-purine-2,6-dione, Folliculin, Folliculin-interacting protein 2, ...
Authors:Fromm, S.A, Young, L.N, Hurley, J.H.
Deposit date:2019-02-13
Release date:2019-11-06
Last modified:2019-12-18
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:Structural mechanism of a Rag GTPase activation checkpoint by the lysosomal folliculin complex.
Science, 366, 2019
6Q7V
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BU of 6q7v by Molmil
Crystal structure of PqsR (MvfR) ligand-binding domain in complex with compound 11
Descriptor: Transcriptional regulator MvfR, ~{N}4-[(4-fluorophenyl)methyl]-6-(trifluoromethyl)pyridine-2,4-diamine
Authors:Witzgall, F, Blankenfeldt, W.
Deposit date:2018-12-13
Release date:2019-11-20
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:Flexible Fragment Growing Boosts Potency of Quorum-Sensing Inhibitors against Pseudomonas aeruginosa Virulence.
Chemmedchem, 15, 2020
2REW
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BU of 2rew by Molmil
Crystal Structure of PPARalpha ligand binding domain with BMS-631707
Descriptor: (2S,3S)-1-(4-METHOXYPHENYL)-3-(3-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)BENZYL)-4-OXOAZETIDINE-2-CARBOXYLIC ACID, N,N-BIS(3-D-GLUCONAMIDOPROPYL)DEOXYCHOLAMIDE, Peroxisome proliferator-activated receptor alpha
Authors:Muckelbauer, J.
Deposit date:2007-09-27
Release date:2007-11-27
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Discovery of Azetidinone Acids as Conformationally-Constrained Dual (alpha/gamma) PPAR Activators
To be Published
4G63
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BU of 4g63 by Molmil
Crystal structure of cytosolic IMP-GMP specific 5'-nucleotidase (lpg0095) in complex with phosphate ions from Legionella pneumophila, Northeast Structural Genomics Consortium Target LgR1
Descriptor: Cytosolic IMP-GMP specific 5'-nucleotidase, PHOSPHATE ION
Authors:Forouhar, F, Abashidze, M, Seetharaman, J, Ho, C.K, Ciccosanti, C, Mao, L, Xiao, R, Acton, T.B, Montelione, G.T, Tong, L, Northeast Structural Genomics Consortium (NESG)
Deposit date:2012-07-18
Release date:2012-10-10
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Allosteric regulation and substrate activation in cytosolic nucleotidase II from Legionella pneumophila.
Febs J., 281, 2014
6O22
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BU of 6o22 by Molmil
Structure of Asf1-H3:H4-Rtt109-Vps75 histone chaperone-lysine acetyltransferase complex with the histone substrate.
Descriptor: Histone H3.2, Histone H4, Histone acetyltransferase RTT109, ...
Authors:Danilenko, N, Carlomagno, T, Kirkpatrick, J.P.
Deposit date:2019-02-22
Release date:2019-07-31
Last modified:2024-05-01
Method:SOLUTION NMR, SOLUTION SCATTERING
Cite:Histone chaperone exploits intrinsic disorder to switch acetylation specificity.
Nat Commun, 10, 2019
3R00
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BU of 3r00 by Molmil
The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors
Descriptor: 5-bromo-1-benzofuran-2-carboxylic acid, IMIDAZOLE, Proto-oncogene serine/threonine-protein kinase pim-1
Authors:Liu, J.
Deposit date:2011-03-07
Release date:2011-05-11
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
3NRV
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BU of 3nrv by Molmil
Crystal structure of MarR/EmrR family transcriptional regulator from Acinetobacter sp. ADP1
Descriptor: GLYCEROL, Putative transcriptional regulator (MarR/EmrR family), SODIUM ION, ...
Authors:Zhang, R, Wu, R, Joachimiak, A, Midwest Center for Structural Genomics (MCSG)
Deposit date:2010-06-30
Release date:2010-09-15
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.001 Å)
Cite:Crystal structure of MarR/EmrR family transcriptional regulator from Acinetobacter sp. ADP1
To be Published
3R02
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BU of 3r02 by Molmil
The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors
Descriptor: 7-[(cis-4-aminocyclohexyl)amino]-5-bromo-1-benzofuran-2-carboxylic acid, IMIDAZOLE, Proto-oncogene serine/threonine-protein kinase pim-1
Authors:Xiang, Y, Hirth, B, Asmussen, G, Biemann, H.-P, Good, A, Fitzgerald, M, Gladysheva, T, Jancsics, K, Liu, J, Metz, M, Papoulis, A, Skerlj, R, Stepp, D.J, Wei, R.R.
Deposit date:2011-03-07
Release date:2011-05-11
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
3NRG
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BU of 3nrg by Molmil
Crystal structure of a TetR family transcriptional regulator (Caur_2714) from CHLOROFLEXUS AURANTIACUS J-10-FL at 2.56 A resolution
Descriptor: CHLORIDE ION, TetR family transcriptional regulator
Authors:Joint Center for Structural Genomics (JCSG)
Deposit date:2010-06-30
Release date:2010-09-22
Last modified:2023-02-01
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:Crystal structure of a TetR family transcriptional regulator (Caur_2714) from CHLOROFLEXUS AURANTIACUS J-10-FL at 2.56 A resolution
To be published
4HX7
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BU of 4hx7 by Molmil
Structure of MNTR E11K mutant complexed with Cd2+
Descriptor: CADMIUM ION, Transcriptional regulator MntR
Authors:Glasfeld, A, Cuthbert, B.J.
Deposit date:2012-11-09
Release date:2012-11-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Roles of the A and C Sites in the Manganese-Specific Activation of MntR.
Biochemistry, 52, 2013
3OLF
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BU of 3olf by Molmil
Crystal structure of human FXR in complex with 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-methylbenzoic acid
Descriptor: 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-methylbenzoic acid, Bile acid receptor, peptide of Nuclear receptor coactivator 1
Authors:Rudolph, M.G.
Deposit date:2010-08-26
Release date:2011-01-19
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Optimization of a novel class of benzimidazole-based farnesoid X receptor (FXR) agonists to improve physicochemical and ADME properties
Bioorg.Med.Chem.Lett., 21, 2011
3ON2
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BU of 3on2 by Molmil
Structure of a protein with unknown function from Rhodococcus sp. RHA1
Descriptor: 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, Probable transcriptional regulator, SULFATE ION
Authors:Fan, Y, Evdokimova, E, Egorova, O, Savchenko, A, Joachimiak, A, Edwards, A, Midwest Center for Structural Genomics (MCSG)
Deposit date:2010-08-27
Release date:2010-09-22
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Structure of a protein with unknown function from Rhodococcus sp. RHA1
To be Published
3OOP
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BU of 3oop by Molmil
The structure of a protein with unknown function from Listeria innocua Clip11262
Descriptor: Lin2960 protein
Authors:Fan, Y, Li, H, Zhou, Y, Gu, M, Joachimiak, A, Midwest Center for Structural Genomics (MCSG)
Deposit date:2010-08-31
Release date:2010-09-22
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:The structure of a protein with unknown function from Listeria innocua Clip11262
To be Published
3OOF
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BU of 3oof by Molmil
Crystal structure of human FXR in complex with 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid
Descriptor: 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid, Bile acid receptor, peptide of Nuclear receptor coactivator 1
Authors:Rudolph, M.G.
Deposit date:2010-08-31
Release date:2011-01-19
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Optimization of a novel class of benzimidazole-based farnesoid X receptor (FXR) agonists to improve physicochemical and ADME properties
Bioorg.Med.Chem.Lett., 21, 2011
2V7C
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BU of 2v7c by Molmil
Crystal Structure of Rev-Erb beta
Descriptor: ORPHAN NUCLEAR RECEPTOR NR1D2
Authors:Woo, E.-J, Jeong, D.G, Lim, M.-Y, Kim, S.J, Ryu, S.E.
Deposit date:2007-07-29
Release date:2007-10-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural Insight Into the Constitutive Repression Function of the Nuclear Receptor Rev-Erbbeta
J.Mol.Biol., 373, 2007
4HX8
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BU of 4hx8 by Molmil
Structure of metal-free MNTR mutant E11K
Descriptor: Transcriptional regulator MntR
Authors:Glasfeld, A, Mcguire, A.
Deposit date:2012-11-09
Release date:2012-11-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.001 Å)
Cite:Roles of the A and C Sites in the Manganese-Specific Activation of MntR.
Biochemistry, 52, 2013
4HV6
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BU of 4hv6 by Molmil
Structure of MNTR H77A mutant in apo- and mn-bound forms
Descriptor: MAGNESIUM ION, MANGANESE (II) ION, Transcriptional regulator MntR
Authors:Glasfeld, A, Grauer-Gray, K, McGuire, A.
Deposit date:2012-11-05
Release date:2012-11-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Roles of the A and C sites in the manganese-specific activation of MntR.
Biochemistry, 52, 2013
3T9I
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BU of 3t9i by Molmil
Pim1 complexed with a novel 3,6-disubstituted indole at 2.6 Ang Resolution
Descriptor: 2-methoxy-4-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenol, Proto-oncogene serine/threonine-protein kinase pim-1
Authors:Bellamacina, C, Shu, W, Le, V, Nishiguchi, G, Bussiere, D.
Deposit date:2011-08-02
Release date:2011-10-12
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of novel 3,5-disubstituted indole derivatives as potent inhibitors of Pim-1, Pim-2, and Pim-3 protein kinases.
Bioorg.Med.Chem.Lett., 21, 2011
3JYA
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BU of 3jya by Molmil
Discovery of 3H-benzo[4,5]thieno[3,2-d]pyrimidin-4-ones as Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors
Descriptor: 6,9-dichloro[1]benzothieno[3,2-d]pyrimidin-4(3H)-one, Proto-oncogene serine/threonine-protein kinase Pim-1
Authors:Stoll, V.S.
Deposit date:2009-09-21
Release date:2009-11-10
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of 3H-benzo[4,5]thieno[3,2-d]pyrimidin-4-ones as Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors
TO BE PUBLISHED
3JW4
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BU of 3jw4 by Molmil
The structure of a putative MarR family transcriptional regulator from Clostridium acetobutylicum
Descriptor: GLYCEROL, IMIDAZOLE, POTASSIUM ION, ...
Authors:Cuff, M.E, Bigelow, L, Moy, S, Joachimiak, A, Midwest Center for Structural Genomics (MCSG)
Deposit date:2009-09-17
Release date:2009-12-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The structure of a putative MarR family transcriptional regulator from Clostridium acetobutylicum
TO BE PUBLISHED

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