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6HOP
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BU of 6hop by Molmil
Human protein kinase CK2 alpha in complex with curcumin degradation products
Descriptor: (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal, (~{E})-4-(3-methoxy-4-oxidanyl-phenyl)but-3-en-2-one, 1,2-ETHANEDIOL, ...
Authors:Battistutta, R, Lolli, G.
Deposit date:2018-09-18
Release date:2019-10-02
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Biochemical and cellular mechanism of protein kinase CK2 inhibition by deceptive curcumin.
Febs J., 287, 2020
5DOI
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BU of 5doi by Molmil
Crystal structure of Tetrahymena p45N and p19
Descriptor: Telomerase associated protein p45, Telomerase-associated protein 19
Authors:Wan, B, Tang, T, Wu, J, Lei, M.
Deposit date:2015-09-11
Release date:2015-11-25
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The Tetrahymena telomerase p75-p45-p19 subcomplex is a unique CST complex
Nat.Struct.Mol.Biol., 22, 2015
5DOF
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BU of 5dof by Molmil
Crystal structure of Tetrahymena p19
Descriptor: Telomerase-associated protein 19
Authors:Wan, B, Tang, T, Wu, J, Lei, M.
Deposit date:2015-09-11
Release date:2015-11-25
Last modified:2015-12-23
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The Tetrahymena telomerase p75-p45-p19 subcomplex is a unique CST complex.
Nat.Struct.Mol.Biol., 22, 2015
5DOK
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BU of 5dok by Molmil
Crystal structure of Tetrahymena p45C
Descriptor: MAGNESIUM ION, Telomerase associated protein p45
Authors:Wan, B, Tang, T, Wu, J, Lei, M.
Deposit date:2015-09-11
Release date:2015-11-25
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The Tetrahymena telomerase p75-p45-p19 subcomplex is a unique CST complex
Nat.Struct.Mol.Biol., 22, 2015
6I1Y
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BU of 6i1y by Molmil
Vibrio vulnificus EpsD
Descriptor: General secretion pathway protein GspD
Authors:Contreras-Martel, C, Farias Estrozi, L.
Deposit date:2018-10-30
Release date:2019-04-10
Last modified:2024-05-15
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Structure and assembly of pilotin-dependent and -independent secretins of the type II secretion system.
Plos Pathog., 15, 2019
1NLJ
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BU of 1nlj by Molmil
CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT AZEPANONE INHIBITOR
Descriptor: BENZOFURAN-2-CARBOXYLIC ACID {(S)-3-METHYL-1-[3-OXO-1-(PYRIDIN-2-YLSULFONYL)AZEPAN-4-YLCARBAMOYL]BUTYL}AMIDE, CATHEPSIN K
Authors:Smith, W.W, Janson, C.A, Zhao, B.
Deposit date:2003-01-07
Release date:2003-01-14
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Azepanone-Based Inhibitors of Human and Rat Cathepsin K
J.Med.Chem., 44, 2001
6IBZ
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BU of 6ibz by Molmil
Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 7
Descriptor: 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(pyrimidin-5-ylmethyl)benzenesulfonamide, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, ...
Authors:Banaszak, K, Tomczyk, M, Guzik, P, Fabritius, C.H, Nowak, M.
Deposit date:2018-12-01
Release date:2019-01-23
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Synthesis of amide and sulfonamide substituted N-aryl 6-aminoquinoxalines as PFKFB3 inhibitors with improved physicochemical properties.
Bioorg. Med. Chem. Lett., 29, 2019
5DR6
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BU of 5dr6 by Molmil
Aurora A Kinase in Complex with AA30 and JNJ-7706621 in Space Group P6122
Descriptor: 2-(3-bromophenyl)quinoline-4-carboxylic acid, 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, Aurora kinase A
Authors:Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R.
Deposit date:2015-09-15
Release date:2016-07-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.534 Å)
Cite:Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2.
Sci Rep, 6, 2016
6I1X
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BU of 6i1x by Molmil
Aeromonas hydrophila ExeD
Descriptor: Type II secretion system protein D
Authors:Contreras-Martel, C, Farias Estrozi, L.
Deposit date:2018-10-30
Release date:2019-04-10
Last modified:2024-05-15
Method:ELECTRON MICROSCOPY (3.7 Å)
Cite:Structure and assembly of pilotin-dependent and -independent secretins of the type II secretion system.
Plos Pathog., 15, 2019
1PA9
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BU of 1pa9 by Molmil
Yersinia Protein-Tyrosine Phosphatase complexed with pNCS (Yop51,Pasteurella X,Ptpase,Yop51delta162) (Catalytic Domain, Residues 163-468) Mutant With Cys 235 Replaced By Arg (C235r)
Descriptor: N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM, Protein-tyrosine phosphatase yopH
Authors:Sun, J.P, Wu, L, Fedorov, A.A, Almo, S.C, Zhang, Z.Y.
Deposit date:2003-05-13
Release date:2003-11-04
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of the Yersinia protein-tyrosine phosphatase YopH complexed with a specific small molecule inhibitor
J.BIOL.CHEM., 278, 2003
6IEK
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BU of 6iek by Molmil
Structure of RVFV Gn and human monoclonal antibody R12
Descriptor: Heavy chain of Fab R12, Light chain of Fab R12, NSmGnGc
Authors:Wang, Q.H, Wu, Y, Gao, F, Qi, J.X, Gao, G.F.
Deposit date:2018-09-14
Release date:2019-04-10
Last modified:2019-07-10
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Neutralization mechanism of human monoclonal antibodies against Rift Valley fever virus.
Nat Microbiol, 4, 2019
5EK0
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BU of 5ek0 by Molmil
Human Nav1.7-VSD4-NavAb in complex with GX-936.
Descriptor: 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 3-cyano-4-[2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-~{N}-(1,2,4-thiadiazol-5-yl)benzenesulfonamide, Chimera of bacterial Ion transport protein and human Sodium channel protein type 9 subunit alpha
Authors:Ahuja, S, Mukund, S, Starovasnik, M.A, Koth, C.M, Payandeh, J.
Deposit date:2015-11-03
Release date:2015-12-23
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.53 Å)
Cite:Structural basis of Nav1.7 inhibition by an isoform-selective small-molecule antagonist.
Science, 350, 2015
5ETL
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BU of 5etl by Molmil
E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.82 angstrom resolution
Descriptor: 2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile, 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, ADENOSINE-5'-TRIPHOSPHATE, ...
Authors:Dennis, M.L, Peat, T.S, Swarbrick, J.D.
Deposit date:2015-11-17
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
J.Med.Chem., 59, 2016
6IEB
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BU of 6ieb by Molmil
Structure of RVFV Gn and human monoclonal antibody R15
Descriptor: NSmGnGc, R15 H chain, R15 L chain
Authors:Wang, Q.H, Wu, Y, Gao, F, Qi, J.X, Gao, G.F.
Deposit date:2018-09-13
Release date:2019-04-10
Last modified:2019-07-10
Method:X-RAY DIFFRACTION (2.409 Å)
Cite:Neutralization mechanism of human monoclonal antibodies against Rift Valley fever virus.
Nat Microbiol, 4, 2019
6IER
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BU of 6ier by Molmil
Apo structure of a beta-glucosidase 1317
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, beta-glucosidase 1317
Authors:Xie, W, Liu, X.
Deposit date:2018-09-16
Release date:2019-07-24
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.246 Å)
Cite:Improving the cellobiose-hydrolysis activity and glucose-tolerance of a thermostable beta-glucosidase through rational design.
Int.J.Biol.Macromol., 136, 2019
1OQ5
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BU of 1oq5 by Molmil
CARBONIC ANHYDRASE II IN COMPLEX WITH NANOMOLAR INHIBITOR
Descriptor: 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE, Carbonic anhydrase II, ZINC ION
Authors:Weber, A, Casini, A, Heine, A, Kuhn, D, Supuran, C.T, Scozzafava, A, Klebe, G.
Deposit date:2003-03-07
Release date:2004-03-23
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Unexpected nanomolar inhibition of carbonic anhydrase by COX-2-selective celecoxib: new pharmacological opportunities due to related binding site recognition.
J.Med.Chem., 47, 2004
5F2U
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BU of 5f2u by Molmil
Structure of Fully modified farnesylated INPP5E Peptide in complex with PDE6D
Descriptor: FARNESYL, Phosphatidylinositol 4,5-bisphosphate 5-phosphatase, s-farnesyl-l-cysteine methyl ester, ...
Authors:Fansa, E.K, Isamil, S, Wittinghofer, A.
Deposit date:2015-12-02
Release date:2016-04-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:PDE6delta-mediated sorting of INPP5E into the cilium is determined by cargo-carrier affinity.
Nat Commun, 7, 2016
5EWX
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BU of 5ewx by Molmil
Fusion protein of T4 lysozyme and B4 domain of protein A from staphylococcal aureus with chemical cross-linker EY-CBS
Descriptor: 2,2'-ethyne-1,2-diylbis{5-[(chloroacetyl)amino]benzenesulfonic acid}, Endolysin,Immunoglobulin G-binding protein A,Endolysin
Authors:Jeong, W.H, Lee, H, Song, D.H, Lee, J.O.
Deposit date:2015-11-22
Release date:2016-03-30
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Connecting two proteins using a fusion alpha helix stabilized by a chemical cross linker.
Nat Commun, 7, 2016
1F32
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BU of 1f32 by Molmil
CRYSTAL STRUCTURE OF ASCARIS PEPSIN INHIBITOR-3
Descriptor: MAJOR PEPSIN INHIBITOR PI-3
Authors:Ng, K.K, Petersen, J.F, Cherney, M.M, Garen, C, James, M.N.
Deposit date:2000-05-31
Release date:2001-02-01
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural basis for the inhibition of porcine pepsin by Ascaris pepsin inhibitor-3.
Nat.Struct.Biol., 7, 2000
1F34
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BU of 1f34 by Molmil
CRYSTAL STRUCTURE OF ASCARIS PEPSIN INHIBITOR-3 BOUND TO PORCINE PEPSIN
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, MAJOR PEPSIN INHIBITOR PI-3, PEPSIN A
Authors:Ng, K.K, Petersen, J.F, Cherney, M.M, Garen, C, James, M.N.
Deposit date:2000-05-31
Release date:2001-02-01
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Structural basis for the inhibition of porcine pepsin by Ascaris pepsin inhibitor-3.
Nat.Struct.Biol., 7, 2000
5F0F
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BU of 5f0f by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 15 at 1.76A resolution
Descriptor: 4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]benzenecarbonitrile, HTH-type transcriptional regulator EthR, SULFATE ION
Authors:Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L.
Deposit date:2015-11-27
Release date:2016-02-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
6IZ5
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BU of 6iz5 by Molmil
Crystal Structure Analysis of a Eukaryotic Membrane Protein
Descriptor: Trimeric intracellular cation channel type B-B
Authors:Li, D, Su, M, Hendrickson, W.A, Chen, Y.H.
Deposit date:2018-12-18
Release date:2019-05-01
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (3.701 Å)
Cite:Structural basis for activity of TRIC counter-ion channels in calcium release.
Proc.Natl.Acad.Sci.USA, 116, 2019
1PEZ
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BU of 1pez by Molmil
Bacillus circulans strain 251 mutant A230V
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETIC ACID, ...
Authors:Rozeboom, H.J, Dijkstra, B.W.
Deposit date:2003-05-23
Release date:2003-10-28
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Conversion of Cyclodextrin Glycosyltransferase into a Starch Hydrolase by Directed Evolution: The Role of Alanine 230 in Acceptor Subsite +1
Biochemistry, 42, 2003
5EYM
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BU of 5eym by Molmil
MEK1 IN COMPLEX WITH BI 847325
Descriptor: 3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide, CALCIUM ION, Dual specificity mitogen-activated protein kinase kinase 1
Authors:Bader, G, Reiser, U, Zahn, S.K, Treu, M.
Deposit date:2015-11-25
Release date:2016-08-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Pharmacological Profile of BI 847325, an Orally Bioavailable, ATP-Competitive Inhibitor of MEK and Aurora Kinases.
Mol.Cancer Ther., 15, 2016
6IZ6
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BU of 6iz6 by Molmil
Crystal Structure Analysis of TRIC counter-ion channels in calcium release
Descriptor: CALCIUM ION, Trimeric intracellular cation channel type B-B
Authors:Liu, X.L, Wang, X.H, Su, M, Hendrickson, W.A, Chen, Y.H.
Deposit date:2018-12-18
Release date:2019-05-01
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (3.293 Å)
Cite:Structural basis for activity of TRIC counter-ion channels in calcium release.
Proc.Natl.Acad.Sci.USA, 116, 2019

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