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4M15
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Crystal structure of ITK in complex with compound 9 [4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide] and ADP
Descriptor: 4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide, ADENOSINE-5'-DIPHOSPHATE, Tyrosine-protein kinase ITK/TSK
Authors:Han, S, Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M0Y
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Crystal structure of ITK in complex with compound 1 [4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide]
Descriptor: 4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK
Authors:Han, S, Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4KEJ
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BU of 4kej by Molmil
Crystal structure of mouse Ryanodine Receptor 2 (1-217) disease mutant R169Q
Descriptor: Ryanodine receptor 2
Authors:Kimlicka, L, Van Petegem, F.
Deposit date:2013-04-25
Release date:2013-09-04
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.553 Å)
Cite:Type 2 Ryanodine Receptor Domain A Contains a Unique and Dynamic alpha-Helix That Transitions to a beta-Strand in a Mutant Linked with a Heritable Cardiomyopathy.
J.Mol.Biol., 425, 2013
4MA8
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BU of 4ma8 by Molmil
Crystal structure of mouse prion protein complexed with Chlorpromazine
Descriptor: 3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine, Major prion protein, POM1 heavy chain, ...
Authors:Baral, P.K, Swayampakula, M, James, M.N.G.
Deposit date:2013-08-15
Release date:2014-01-22
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural basis of prion inhibition by phenothiazine compounds.
Structure, 22, 2014
4BTH
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BU of 4bth by Molmil
The LeuA146Trp,PheB24Tyr Double Mutant of the Quorum Quenching N-acyl Homoserine Lactone Acylase PvdQ Has an Altered Substrate Specificity Towards Small Acyl Chains
Descriptor: ACYL-HOMOSERINE LACTONE ACYLASE PVDQ SUBUNIT ALPHA, ACYL-HOMOSERINE LACTONE ACYLASE PVDQ SUBUNIT BETA, GLYCEROL
Authors:Koch, G, Nadal-Jimenez, P, Reis, C.R, Muntendam, R, Bokhove, M, Melillo, E, Dijkstra, B.W, Cool, R.H, Quax, W.J.
Deposit date:2013-06-18
Release date:2014-01-22
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Reducing Virulence of the Human Pathogen Burkholderia by Altering the Substrate Specificity of the Quorum-Quenching Acylase Pvdq
Proc.Natl.Acad.Sci.USA, 111, 2014
4OP7
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Crystal structure of P domain from norovirus strain NSW0514 in complex with HBGA type B (triglycan)
Descriptor: IMIDAZOLE, VP1, alpha-L-fucopyranose-(1-2)-[alpha-D-galactopyranose-(1-3)]alpha-D-galactopyranose
Authors:Singh, B.K, Hansman, G.S.
Deposit date:2014-02-05
Release date:2014-12-17
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Human noroviruses' fondness for histo-blood group antigens.
J.Virol., 89, 2015
4FBN
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Insights into structural integration of the PLCgamma regulatory region and mechanism of autoinhibition and activation based on key roles of SH2 domains
Descriptor: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1
Authors:Cole, A.R, Mas-Droux, C.P, Bunney, T.D, Katan, M.
Deposit date:2012-05-23
Release date:2012-10-31
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural and Functional Integration of the PLCgamma Interaction Domains Critical for Regulatory Mechanisms and Signaling Deregulation.
Structure, 20, 2012
3OMH
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BU of 3omh by Molmil
Crystal structure of PTPN22 in complex with SKAP-HOM pTyr75 peptide
Descriptor: Src kinase-associated phosphoprotein 2, Tyrosine-protein phosphatase non-receptor type 22
Authors:Yu, X, Sun, J.-P, Zhang, S, Zhang, Z.-Y.
Deposit date:2010-08-26
Release date:2011-06-29
Last modified:2011-09-14
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Substrate Specificity of Lymphoid-specific Tyrosine Phosphatase (Lyp) and Identification of Src Kinase-associated Protein of 55 kDa Homolog (SKAP-HOM) as a Lyp Substrate.
J.Biol.Chem., 286, 2011
4FIN
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BU of 4fin by Molmil
Crystal Structure of EttA (formerly YjjK) - an E. coli ABC-type ATPase
Descriptor: CITRIC ACID, EttA (YjjK) ABCF family protein, GLYCEROL, ...
Authors:Smith, P, Yuan, Y, Hunt, J.F, Northeast Structural Genomics Consortium (NESG)
Deposit date:2012-06-09
Release date:2013-07-03
Last modified:2014-03-05
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:The ABC-F protein EttA gates ribosome entry into the translation elongation cycle.
Nat.Struct.Mol.Biol., 21, 2014
3PM0
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BU of 3pm0 by Molmil
Structural Characterization of the Complex between Alpha-Naphthoflavone and Human Cytochrome P450 1B1 (CYP1B1)
Descriptor: 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE, Cytochrome P450 1B1, PROTOPORPHYRIN IX CONTAINING FE
Authors:Wang, A, Stout, C.D, Johnson, E.F.
Deposit date:2010-11-15
Release date:2010-12-08
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural Characterization of the Complex between {alpha}-Naphthoflavone and Human Cytochrome P450 1B1.
J.Biol.Chem., 286, 2011
1AT9
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BU of 1at9 by Molmil
STRUCTURE OF BACTERIORHODOPSIN AT 3.0 ANGSTROM DETERMINED BY ELECTRON CRYSTALLOGRAPHY
Descriptor: BACTERIORHODOPSIN, RETINAL
Authors:Kimura, Y, Vassylyev, D.G, Miyazawa, A, Kidera, A, Matsushima, M, Mitsuoka, K, Murata, K, Hirai, T, Fujiyoshi, Y.
Deposit date:1997-08-20
Release date:1998-09-16
Last modified:2024-06-05
Method:ELECTRON CRYSTALLOGRAPHY (2.8 Å)
Cite:Surface of bacteriorhodopsin revealed by high-resolution electron crystallography.
Nature, 389, 1997
4KIO
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BU of 4kio by Molmil
Kinase domain mutant of human Itk in complex with a covalently-binding inhibitor
Descriptor: 1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]prop-2-en-1-one, 1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]propan-1-one, GLYCEROL, ...
Authors:Somers, D.O.
Deposit date:2013-05-02
Release date:2013-08-21
Last modified:2014-02-12
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Discovery of novel irreversible inhibitors of interleukin (IL)-2-inducible tyrosine kinase (Itk) by targeting cysteine 442 in the ATP pocket.
J.Biol.Chem., 288, 2013
1G0D
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BU of 1g0d by Molmil
CRYSTAL STRUCTURE OF RED SEA BREAM TRANSGLUTAMINASE
Descriptor: PROTEIN-GLUTAMINE GAMMA-GLUTAMYLTRANSFERASE, SULFATE ION
Authors:Noguchi, K, Ishikawa, K, Yokoyama, K, Ohtsuka, T, Nio, N, Suzuki, E.
Deposit date:2000-10-06
Release date:2001-05-23
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of red sea bream transglutaminase.
J.Biol.Chem., 276, 2001
4D06
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BU of 4d06 by Molmil
Bacterial chalcone isomerase complexed with naringenin
Descriptor: (2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one, CHALCONE ISOMERASE, CHLORIDE ION, ...
Authors:Thomsen, M, Palm, G.J, Hinrichs, W.
Deposit date:2014-04-24
Release date:2015-04-08
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure and Catalytic Mechanism of the Evolutionarily Unique Bacterial Chalcone Isomerase
Acta Crystallogr.,Sect.D, 71, 2015
4KEI
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BU of 4kei by Molmil
Crystal structure of mouse Ryanodine Receptor 2 (1-217) disease mutant P164S
Descriptor: Ryanodine receptor 2
Authors:Kimlicka, L, Van Petegem, F.
Deposit date:2013-04-25
Release date:2013-09-04
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.406 Å)
Cite:Type 2 Ryanodine Receptor Domain A Contains a Unique and Dynamic alpha-Helix That Transitions to a beta-Strand in a Mutant Linked with a Heritable Cardiomyopathy.
J.Mol.Biol., 425, 2013
1GJJ
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BU of 1gjj by Molmil
N-TERMINAL CONSTANT REGION OF THE NUCLEAR ENVELOPE PROTEIN LAP2
Descriptor: LAP2
Authors:Clore, G.M, Cai, M.
Deposit date:2001-06-25
Release date:2003-06-24
Last modified:2023-12-27
Method:SOLUTION NMR
Cite:Solution structure of the constant region of nuclear envelope protein LAP2 reveals two LEM-domain structures: one binds BAF and the other binds DNA.
Embo J., 20, 2001
4OLO
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BU of 4olo by Molmil
Ligand-free structure of the GrpU microcompartment shell protein from Clostridiales bacterium 1_7_47FAA
Descriptor: BMC domain protein
Authors:Thompson, M.C, Ahmed, H, McCarty, K.N, Sawaya, M.R, Yeates, T.O.
Deposit date:2014-01-24
Release date:2014-07-30
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Identification of a unique fe-s cluster binding site in a glycyl-radical type microcompartment shell protein.
J.Mol.Biol., 426, 2014
4KHM
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BU of 4khm by Molmil
HCV NS5B GT1A with GSK5852
Descriptor: HCV Polymerase, SULFATE ION, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid
Authors:Williams, S.P, Kahler, K.M, Shotwell, J.B.
Deposit date:2013-04-30
Release date:2013-05-15
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
4D0B
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BU of 4d0b by Molmil
COMPLEX OF A B21 CHICKEN MHC CLASS I MOLECULE AND A 10MER CHICKEN PEPTIDE
Descriptor: BETA-2-MICROGLOBULIN, MHC CLASS I ANTIGEN, PEPTIDE
Authors:Chappell, P.E, Roversi, P, Harrison, M.C, Mears, L.E, Kaufman, J.F, Lea, S.M.
Deposit date:2014-04-25
Release date:2015-05-06
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Expression levels of MHC class I molecules are inversely correlated with promiscuity of peptide binding.
Elife, 4, 2015
4KIV
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BU of 4kiv by Molmil
RECOMBINANT KRINGLE IV-10/W72R MUTANT OF HUMAN APOLIPOPROTEIN(A)
Descriptor: APOLIPOPROTEIN
Authors:Mochalkin, I, Tulinsky, A, Scanu, A.
Deposit date:1998-08-26
Release date:1999-05-18
Last modified:2018-03-14
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Recombinant kringle IV-10 modules of human apolipoprotein(a): structure, ligand binding modes, and biological relevance.
Biochemistry, 38, 1999
4JWQ
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BU of 4jwq by Molmil
Crystal Structure of the Calcium Binding Domain of CDPK3 from Plasmodium Berghei, PB000947.00
Descriptor: CALCIUM ION, Calcium-dependent protein kinase, SULFATE ION
Authors:Wernimont, A.K, Loppnau, P, Lin, Y.H, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Hui, R, Mottaghi, K, Structural Genomics Consortium (SGC)
Deposit date:2013-03-27
Release date:2013-04-17
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Crystal Structure of the Calcium Binding Domain of CDPK3 from Plasmodium Berghei, PB000947.00
TO BE PUBLISHED
1DX5
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BU of 1dx5 by Molmil
Crystal structure of the thrombin-thrombomodulin complex
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, FORMIC ACID, ...
Authors:Fuentes-Prior, P, Iwanaga, Y, Huber, R, Pagila, R, Rumennik, G, Seto, M, Morser, J, Light, D.R, Bode, W.
Deposit date:1999-12-20
Release date:2000-04-10
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural Basis for the Anticoagulant Activity of the Thrombin-Thrombomodulin Complex
Nature, 404, 2000
4OPS
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BU of 4ops by Molmil
Crystal structure of P domain from norovirus strain Farmington Hills 2004 in complex with HBGA type Leb (tetraglycan)
Descriptor: Major capsid protein, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-3)-[alpha-L-fucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Singh, B.K, Leuthold, M, Hansman, G.S.
Deposit date:2014-02-06
Release date:2014-12-17
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Human noroviruses' fondness for histo-blood group antigens.
J.Virol., 89, 2015
4JC0
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BU of 4jc0 by Molmil
Crystal structure of Thermotoga maritima holo RimO in complex with pentasulfide, Northeast Structural Genomics Consortium Target VR77
Descriptor: IRON/SULFUR PENTA-SULFIDE CONNECTED CLUSTERS, Ribosomal protein S12 methylthiotransferase RimO
Authors:Forouhar, F, Hussain, M, Seetharaman, J, Fang, Y, Chen, C.X, Cunningham, K, Conover, K, Ma, L.-C, Xiao, R, Acton, T.B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG)
Deposit date:2013-02-20
Release date:2013-04-10
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Two Fe-S clusters catalyze sulfur insertion by radical-SAM methylthiotransferases.
Nat.Chem.Biol., 9, 2013
4FOB
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Crystal structure of human anaplastic lymphoma kinase in complex with acyliminobenzimidazole inhibitor 1
Descriptor: ALK tyrosine kinase receptor, N-{1-[cis-4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl}-3-(prop-2-en-1-ylsulfamoyl)benzamide
Authors:Whittington, D.A, Epstein, L.F, Chen, H.
Deposit date:2012-06-20
Release date:2012-07-11
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The Discovery and Optimization of a Novel Class of Potent, Selective, and Orally Bioavailable Anaplastic Lymphoma Kinase (ALK) Inhibitors with Potential Utility for the Treatment of Cancer.
J.Med.Chem., 55, 2012

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