2FQ2
 
 | | Solution structure of minor conformation of holo-acyl carrier protein from malaria parasite plasmodium falciparum | | Descriptor: | 4'-PHOSPHOPANTETHEINE, acyl carrier protein | | Authors: | Sharma, A.K, Sharma, S.K, Surolia, A, Surolia, N, Sarma, S.P. | | Deposit date: | 2006-01-17 | | Release date: | 2006-08-08 | | Last modified: | 2022-03-09 | | Method: | SOLUTION NMR | | Cite: | Solution structures of conformationally equilibrium forms of holo-acyl carrier protein (PfACP) from Plasmodium falciparum provides insight into the mechanism of activation of ACPs
Biochemistry, 45, 2006
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6YZV
 | | Closo-carborane ethyl-sulfonamide in complex with CA II | | Descriptor: | Carbonic anhydrase 2, Carborane ethyl-sulfonamide, ZINC ION | | Authors: | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | | Deposit date: | 2020-05-07 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX.
J Enzyme Inhib Med Chem, 35, 2020
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6ZDF
 | | Structure of the catalytic domain of human endo-alpha-mannosidase MANEA in complex with HEPES | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Glycoprotein endo-alpha-1,2-mannosidase | | Authors: | Sobala, L.F, Fernandes, P.Z, Hakki, Z, Thompson, A.J, Howe, J.D, Hill, M, Zitzmann, N, Davies, S, Stamataki, Z, Butters, T.D, Alonzi, D.S, Williams, S.J, Davies, G.J. | | Deposit date: | 2020-06-14 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure of human endo-alpha-1,2-mannosidase (MANEA), an antiviral host-glycosylation target.
Proc.Natl.Acad.Sci.USA, 117, 2020
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3UDH
 | | Crystal Structure of BACE with Compound 1 | | Descriptor: | (3S)-spiro[indole-3,3'-pyrrolidin]-2(1H)-one, 1,2-ETHANEDIOL, Beta-secretase 1, ... | | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | | Deposit date: | 2011-10-28 | | Release date: | 2012-04-18 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
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3UDQ
 | | Crystal Structure of BACE with Compound 13 | | Descriptor: | (4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1 | | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | | Deposit date: | 2011-10-28 | | Release date: | 2012-04-18 | | Last modified: | 2018-04-04 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
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3UE8
 | | Kynurenine Aminotransferase II Inhibitors | | Descriptor: | (5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate, CHLORIDE ION, Kynurenine/alpha-aminoadipate aminotransferase, ... | | Authors: | Dounay, A.B, Anderson, M, Bechle, B.M, Campbell, B.M, Claffey, M.M, Evdokimov, A, Edelweiss, E, Fonseca, K.R, Gan, X, Ghosh, S, Hayward, M.M, Horner, W, Kim, J.Y, McAllister, L.A, Pandit, J, Paradis, V, Parikh, V.D, Reese, M.R, Rong, S.B, Salafia, M.A, Schuyten, K, Strick, C.A, Tuttle, J.B, Valentine, J, Wang, H, Zawadzke, L.E, Verhoest, P.R. | | Deposit date: | 2011-10-28 | | Release date: | 2012-02-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.22 Å) | | Cite: | Discovery of Brain-Penetrant, Irreversible Kynurenine Aminotransferase II Inhibitors for Schizophrenia.
ACS Med Chem Lett, 3, 2012
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3UDM
 | | Crystal Structure of BACE with Compound 8 | | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 1, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | | Deposit date: | 2011-10-28 | | Release date: | 2012-04-18 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
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6QFL
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6QG7
 | | Structure of the mitogen activated kinase kinase 7 in complex with pyrazolopyrimidine 1k | | Descriptor: | (R)-1-(3-(4-amino-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one, Dual specificity mitogen-activated protein kinase kinase 7 | | Authors: | Wolle, P, Mueller, M.P, Rauh, D. | | Deposit date: | 2019-01-10 | | Release date: | 2019-05-22 | | Last modified: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Characterization of Covalent Pyrazolopyrimidine-MKK7 Complexes and a Report on a Unique DFG-in/Leu-in Conformation of Mitogen-Activated Protein Kinase Kinase 7 (MKK7).
J.Med.Chem., 62, 2019
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5D8R
 | | 2.50A resolution structure of BfrB (E81A) from Pseudomonas aeruginosa | | Descriptor: | Ferroxidase, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Lovell, S, Battaile, K.P, Wang, Y, Yao, H, Rivera, M. | | Deposit date: | 2015-08-17 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.
Biochemistry, 54, 2015
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6DAN
 | | PhdJ WT 2 Angstroms resolution | | Descriptor: | CHLORIDE ION, PhdJ | | Authors: | Medellin, B.P, LeVieux, J.A, Zhang, Y.J, Whitman, C.P. | | Deposit date: | 2018-05-01 | | Release date: | 2019-04-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.047 Å) | | Cite: | Structural Characterization of the Hydratase-Aldolases, NahE and PhdJ: Implications for the Specificity, Catalysis, and N-Acetylneuraminate Lyase Subgroup of the Aldolase Superfamily.
Biochemistry, 57, 2018
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6Z32
 | | Human cation-independent mannose 6-phosphate/IGF2 receptor domains 7-11 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Cation-independent mannose-6-phosphate receptor, SULFATE ION, ... | | Authors: | Bochel, A.J, Williams, C, McCoy, A.J, Hoppe, H, Winter, A.J, Nicholls, R.D, Harlos, K, Jones, Y.E, Berger, I, Hassan, B, Crump, M.P. | | Deposit date: | 2020-05-19 | | Release date: | 2020-08-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.47 Å) | | Cite: | Structure of the Human Cation-Independent Mannose 6-Phosphate/IGF2 Receptor Domains 7-11 Uncovers the Mannose 6-Phosphate Binding Site of Domain 9.
Structure, 28, 2020
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3H9F
 | | Crystal Structure of Human Dual Specificity Protein Kinase (TTK) in complex with a pyrimido-diazepin ligand | | Descriptor: | 9-cyclopentyl-2-(4-(4-hydroxypiperidin-1-yl)-2-methoxyphenylamino)-5-methyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4]diazepin -6(7H)-one, Dual specificity protein kinase TTK, MAGNESIUM ION | | Authors: | Filippakopoulos, P, Soundararajan, M, Keates, T, Elkins, J.M, King, O, Fedorov, O, Picaud, S.S, Pike, A.C.W, Yue, W, Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Bountra, C, Kwiatkowski, N, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-04-30 | | Release date: | 2009-05-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Small-molecule kinase inhibitors provide insight into Mps1 cell cycle function.
Nat.Chem.Biol., 6, 2010
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6Z4Y
 | | Crystal structure of Aurora A (STK6) in complex with macrocycle ODS2003208 | | Descriptor: | 1,2-ETHANEDIOL, 6-(2-methoxyethoxy)-11-methyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one, Aurora kinase A, ... | | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-05-26 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal structure of Aurora A (STK6) in complex with macrocycle ODS2003208
To Be Published
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6Z56
 | | Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003208 | | Descriptor: | 6-(2-methoxyethoxy)-11-methyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one, DIMETHYL SULFOXIDE, Serine/threonine-protein kinase haspin | | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-05-26 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003208
To Be Published
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6Z59
 | | Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003816 | | Descriptor: | 11-oxa-8,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-7-one, SODIUM ION, Serine/threonine-protein kinase haspin | | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-05-26 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003816
To Be Published
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6QH7
 | | AP2 clathrin adaptor mu2T156-phosphorylated core with two cargo peptides in open+ conformation | | Descriptor: | ADAPTOR-RELATED PROTEIN COMPLEX 2, MU 2 SUBUNIT, C-TERMINAL DOMAIN, ... | | Authors: | Wrobel, A.G, Owen, D.J, McCoy, A.J, Evans, P.R. | | Deposit date: | 2019-01-15 | | Release date: | 2019-09-04 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Temporal Ordering in Endocytic Clathrin-Coated Vesicle Formation via AP2 Phosphorylation.
Dev.Cell, 50, 2019
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6QGY
 | | Crystal structure of E.coli BamA beta-barrel in complex with nanobody B12 | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, NanoB12, Outer membrane protein assembly factor BamA | | Authors: | Hartmann, J.-B, Kaur, H, Jakob, R.P, Zahn, M, Zimmermann, I, Seeger, M, Maier, T, Hiller, S. | | Deposit date: | 2019-01-14 | | Release date: | 2019-06-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.509 Å) | | Cite: | Identification of conformation-selective nanobodies against the membrane protein insertase BamA by an integrated structural biology approach.
J.Biomol.Nmr, 73, 2019
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3H9M
 | | Crystal structure of para-aminobenzoate synthetase, component I from Cytophaga hutchinsonii | | Descriptor: | (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, TRIETHYLENE GLYCOL, p-aminobenzoate synthetase, ... | | Authors: | Sampathkumar, P, Atwell, S, Wasserman, S, Do, J, Bain, K, Rutter, M, Gheyi, T, Sauder, J.M, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2009-04-30 | | Release date: | 2009-06-30 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Crystal structure of para-aminobenzoate synthetase, component I from Cytophaga hutchinsonii
To be Published
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6QHR
 | | Structure of the mitogen activated kinase kinase 7 in complex with pyrazolopyrimidine 1m | | Descriptor: | 1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7 | | Authors: | Wolle, P, Mueller, M.P, Rauh, D. | | Deposit date: | 2019-01-17 | | Release date: | 2019-05-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Characterization of Covalent Pyrazolopyrimidine-MKK7 Complexes and a Report on a Unique DFG-in/Leu-in Conformation of Mitogen-Activated Protein Kinase Kinase 7 (MKK7).
J.Med.Chem., 62, 2019
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6ZDK
 | | Structure of the catalytic domain of human endo-alpha-mannosidase MANEA in complex with HEPES and hexatungstotellurate(VI) TEW | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 6-tungstotellurate(VI), Glycoprotein endo-alpha-1,2-mannosidase, ... | | Authors: | Sobala, L.F, Fernandes, P.Z, Hakki, Z, Thompson, A.J, Howe, J.D, Hill, M, Zitzmann, N, Davies, S, Stamataki, Z, Butters, T.D, Alonzi, D.S, Williams, S.J, Davies, G.J. | | Deposit date: | 2020-06-14 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of human endo-alpha-1,2-mannosidase (MANEA), an antiviral host-glycosylation target.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6QI4
 | | NCS-1 bound to a ligand | | Descriptor: | 2-(1~{H}-indol-3-yl)-~{N}-[(~{E})-(4-nitro-3-oxidanyl-phenyl)methylideneamino]ethanamide, ACETATE ION, CALCIUM ION, ... | | Authors: | Sanchez-Barrena, M.J, Blanco-Gabella, P. | | Deposit date: | 2019-01-17 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Insights into real-time chemical processes in a calcium sensor protein-directed dynamic library.
Nat Commun, 10, 2019
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3HBX
 | | Crystal structure of GAD1 from Arabidopsis thaliana | | Descriptor: | Glutamate decarboxylase 1 | | Authors: | Gut, H, Dominici, P, Pilati, S, Gruetter, M.G, Capitani, G. | | Deposit date: | 2009-05-05 | | Release date: | 2009-07-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.672 Å) | | Cite: | A common structural basis for pH- and calmodulin-mediated regulation in plant glutamate decarboxylase.
J.Mol.Biol., 392, 2009
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6ZFB
 | | Structure of the B. subtilis RNA POLYMERASE in complex with HelD (dimer) | | Descriptor: | DNA helicase, DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ... | | Authors: | Pei, H.-P, Hilal, T, Huang, Y.-H, Said, N, Loll, B, Wahl, M.C. | | Deposit date: | 2020-06-17 | | Release date: | 2020-10-14 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | The delta subunit and NTPase HelD institute a two-pronged mechanism for RNA polymerase recycling.
Nat Commun, 11, 2020
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5CX9
 | | Crystal structure of CK2alpha with (methyl 4-((3-(3-chloro-4-(phenyl)benzylamino)propyl)amino)-4-oxobutanoate bound | | Descriptor: | ACETATE ION, Casein kinase II subunit alpha, PHOSPHATE ION, ... | | Authors: | Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M. | | Deposit date: | 2015-07-28 | | Release date: | 2016-11-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.732 Å) | | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
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