4OPE
 
 | | Streptomcyes albus JA3453 oxazolomycin ketosynthase domain OzmH KS7 | | Descriptor: | NITRATE ION, NRPS/PKS | | Authors: | Osipiuk, J, Mack, J, Endres, M, Babnigg, G, Bingman, C.A, Yennamalli, R, Lohman, J.R, Ma, M, Shen, B, Phillips Jr, G.N, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Enzyme Discovery for Natural Product Biosynthesis (NatPro) | | Deposit date: | 2014-02-05 | | Release date: | 2014-02-19 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Structural and evolutionary relationships of "AT-less" type I polyketide synthase ketosynthases.
Proc.Natl.Acad.Sci.USA, 112, 2015
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5TCK
 | | Second Bromodomain from Leishmania donovani LdBPK.091320 complexed with Bromosporine | | Descriptor: | 1,2-ETHANEDIOL, BETA-MERCAPTOETHANOL, Bromosporine, ... | | Authors: | Lin, L.-H, Hou, C.F.D, Loppnau, P, Dong, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Hui, R, Walker, J.R, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-15 | | Release date: | 2016-11-09 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Second Bromodomain from Leishmania donovani LdBPK.091320 complexed with Bromosporine
To Be Published
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5Z03
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5TFD
 | | Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with CTP | | Descriptor: | CYTIDINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | | Authors: | Wang, C, Aleksandrov, A.A, Yang, Z, Forouhar, F, Proctor, E, Kota, P, An, J, Kaplan, A, Khazanov, N, Boel, G, Stockwell, B.R, Senderowitz, H, Dokholyan, N.V, Riordan, J.R, Brouillette, C.G, Hunt, J.F. | | Deposit date: | 2016-09-24 | | Release date: | 2018-05-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.891 Å) | | Cite: | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain
To Be Published
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5TKR
 | | Crystal structure of a Lipomyces starkeyi levoglucosan kinase G359R mutant | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Levoglucosan kinase, MAGNESIUM ION, ... | | Authors: | Bacik, J.P, Klesmith, J.R, Michalczyk, R, Whitehead, T.A. | | Deposit date: | 2016-10-07 | | Release date: | 2017-02-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Trade-offs between enzyme fitness and solubility illuminated by deep mutational scanning.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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1ONG
 | | SHV-1 beta-lactamase with a penem inhibitor | | Descriptor: | 7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6-FORMYL-2,7-DIHYDRO- [1,4]THIAZEPINE-3-CARBOXYLIC ACID, BETA-LACTAMASE SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE | | Authors: | Nukaga, M, Mayama, K, Bonomo, R.A, Knox, J.R. | | Deposit date: | 2003-02-27 | | Release date: | 2003-12-09 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Inhibition of Class A and Class C Beta-Lactamases by Penems: Crystallographic Structures of a Novel 1,4-Thiazepine Intermediate
Biochemistry, 42, 2003
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4PLT
 | | Crystal structure of ancestral apicomplexan malate dehydrogenase with oxamate. | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, OXAMIC ACID, malate dehydrogenase | | Authors: | Boucher, J.I, Jacobowitz, J.R, Beckett, B.C, Classen, S, Theobald, D.L. | | Deposit date: | 2014-05-19 | | Release date: | 2014-07-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | An atomic-resolution view of neofunctionalization in the evolution of apicomplexan lactate dehydrogenases.
Elife, 3, 2014
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6S5Z
 | | Structure of Rib R28N from Streptococcus pyogenes | | Descriptor: | SODIUM ION, Surface protein R28 | | Authors: | Whelan, F, Griffiths, S.C, Whittingham, J.L, Bateman, A, Potts, J.R. | | Deposit date: | 2019-07-02 | | Release date: | 2019-12-11 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Defining the remarkable structural malleability of a bacterial surface protein Rib domain implicated in infection.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6S5V
 | | Crystal structure of the Cap-Midlink region of the H5N1 Influenza A virus polymerase in complex with a Cap-domain binding analogue | | Descriptor: | (1~{S},2~{S},3~{S},6~{R})-2-[[2-[5,7-bis(fluoranyl)-1~{H}-indol-3-yl]-5-fluoranyl-pyrimidin-4-yl]amino]-3,6-dimethyl-cyclohexane-1-carboxylic acid, GLYCEROL, POTASSIUM ION, ... | | Authors: | Keown, J.R, Fodor, E, Grimes, J.M. | | Deposit date: | 2019-07-02 | | Release date: | 2019-11-06 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Novel Indoles Targeting the Influenza PB2 Cap Binding Region.
J.Med.Chem., 62, 2019
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5TFB
 | | Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with 7-methyl-GTP | | Descriptor: | 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | | Authors: | Wang, C, Aleksandrov, A.A, Yang, Z, Forouhar, F, Proctor, E, Kota, P, An, J, Kaplan, A, Khazanov, N, Boel, G, Stockwell, B.R, Senderowitz, H, Dokholyan, N.V, Riordan, J.R, Brouillette, C.G, Hunt, J.F. | | Deposit date: | 2016-09-24 | | Release date: | 2018-05-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain
To Be Published
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5W80
 | | Toxoplasma Gondii CDPK1 in complex with inhibitor GXJ-237 | | Descriptor: | 3-(3-chlorophenoxy)-1-[(piperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine, CALCIUM ION, Calmodulin-domain protein kinase 1 | | Authors: | El Bakkouri, M, Lovato, D, Loppnau, P, Lin, Y.H, Rutaganaria, F, Lopez, M.S, Shokat, L, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Sibley, D, Walker, J.R, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-06-21 | | Release date: | 2017-07-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Toxoplasma Gondii CDPK1 in complex with inhibitor GXJ-237
To be published
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5TFI
 | | Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with dGTP | | Descriptor: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | | Authors: | Wang, C, Aleksandrov, A.A, Yang, Z, Forouhar, F, Proctor, E, Kota, P, An, J, Kaplan, A, Khazanov, N, Boel, G, Stockwell, B.R, Senderowitz, H, Dokholyan, N.V, Riordan, J.R, Brouillette, C.G, Hunt, J.F. | | Deposit date: | 2016-09-25 | | Release date: | 2018-05-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.891 Å) | | Cite: | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain
To Be Published
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5N7V
 | | TTK kinase domain in complex with MPI-0479605 | | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, Dual specificity protein kinase TTK, ~{N}6-cyclohexyl-~{N}2-(2-methyl-4-morpholin-4-yl-phenyl)-7~{H}-purine-2,6-diamine | | Authors: | Uitdehaag, J, Willemsen-Seegers, N, Zaman, G.J.R. | | Deposit date: | 2017-02-21 | | Release date: | 2017-05-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity.
J. Mol. Biol., 429, 2017
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5WCG
 | | SET and MYND Domain Containing protein 2 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, N-lysine methyltransferase SMYD2, ... | | Authors: | Dong, A, Zeng, H, Walker, J.R, Hutch, A, Seitova, A, Tatlock, J, Kumpf, R, Owen, A, Taylor, A, Casimiro-Garcia, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-06-30 | | Release date: | 2017-08-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | The crystal structure of SMYD2 in complex with compound MTF003
to be published
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6RR7
 | | Influenza A virus (A/NT/60/1968) polymerase Heterotrimer bound to 3'5' vRNA promoter and capped RNA primer | | Descriptor: | Polymerase acidic protein, Polymerase basic protein 2, RNA (5'-D(*(M7G))-R(P*AP*AP*UP*CP*U)-3'), ... | | Authors: | Carrique, L, Keown, J.R, Fan, H, Fodor, E, Grimes, J.M. | | Deposit date: | 2019-05-17 | | Release date: | 2019-09-04 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.01 Å) | | Cite: | Structures of influenza A virus RNA polymerase offer insight into viral genome replication.
Nature, 573, 2019
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5UV6
 | | Crystal structure of human Opioid Binding Protein/Cell Adhesion Molecule Like (OPCML) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Opioid-binding protein/cell adhesion molecule, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Birtley, J.R, Stern, L.J, Gabra, H, Zanini, E. | | Deposit date: | 2017-02-19 | | Release date: | 2018-03-21 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.65002 Å) | | Cite: | Inactivating mutations and X-ray crystal structure of the tumor suppressor OPCML reveal cancer-associated functions.
Nat Commun, 10, 2019
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5WOG
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1LV3
 | | Solution NMR Structure of Zinc Finger Protein yacG from Escherichia coli. Northeast Structural Genomics Consortium Target ET92. | | Descriptor: | HYPOTHETICAL PROTEIN YacG, ZINC ION | | Authors: | Ramelot, T.A, Cort, J.R, Yee, A.A, Semesi, A, Edwards, A.M, Arrowsmith, C.H, Kennedy, M.A, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2002-05-24 | | Release date: | 2002-09-11 | | Last modified: | 2024-05-08 | | Method: | SOLUTION NMR | | Cite: | NMR structure of the Escherichia coli protein YacG: a novel sequence motif in the zinc-finger family of proteins.
Proteins, 49, 2002
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5WS5
 | | Native XFEL structure of photosystem II (preflash dark dataset) | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Suga, M, Shen, J.R. | | Deposit date: | 2016-12-05 | | Release date: | 2017-03-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Light-induced structural changes and the site of O=O bond formation in PSII caught by XFEL.
Nature, 543, 2017
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4QPP
 | | The Crystal Structure of Human HMT1 hnRNP methyltransferase-like protein 6 in complex with compound DS-421 (2-{4-[3-CHLORO-2-(2-METHOXYPHENYL)-1H-INDOL-5-YL]PIPERIDIN-1-YL}-N-METHYLETHANAMINE | | Descriptor: | 2-{4-[3-chloro-2-(2-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl}-N-methylethanamine, POLY-UNK, Protein arginine N-methyltransferase 6, ... | | Authors: | Dong, A, Zeng, H, Smil, D, Walker, J.R, He, H, Eram, M, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Vedadi, M, Brown, P.J, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-06-24 | | Release date: | 2014-08-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | The Crystal Structure of Human HMT1
hnRNP methyltransferase-like protein 6 in complex with compound DS-421
To be Published
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5W9S
 | | Zinc finger of human CXXC5 in complex with CpG DNA | | Descriptor: | CXXC-type zinc finger protein 5, CpG DNA fragment, SULFATE ION, ... | | Authors: | Liu, K, Xu, C, Tempel, W, Walker, J.R, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-06-23 | | Release date: | 2017-10-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | DNA Sequence Recognition of Human CXXC Domains and Their Structural Determinants.
Structure, 26, 2018
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8QCU
 | | Lysozyme covalently bound to fac-[Re(CO)3-imidazole] complex, incubated for 38 weeks. | | Descriptor: | BROMIDE ION, CHLORIDE ION, IMIDAZOLE, ... | | Authors: | Jacobs, F.J.F, Brink, A, Helliwell, J.R. | | Deposit date: | 2023-08-28 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Time-series analysis of rhenium(I) organometallic covalent binding to a model protein for drug development.
Iucrj, 11, 2024
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5NQ7
 | | Crystal structure of laccases from Pycnoporus sanguineus, izoform I | | Descriptor: | COPPER (II) ION, Laccase, PEROXIDE ION, ... | | Authors: | Orlikowska, M, de J.Rostro-Alanis, M, Bujacz, A, Hernandez-Luna, C, Rubio, R, Parra, R, Bujacz, G. | | Deposit date: | 2017-04-19 | | Release date: | 2017-11-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structural studies of two thermostable laccases from the white-rot fungus Pycnoporus sanguineus.
Int. J. Biol. Macromol., 107, 2018
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4R6C
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4RE4
 | | Different transition state conformations for the hydrolysis of beta-mannosides and beta-glucosides in the rice Os7BGlu26 family GH1 beta-mannosidase/beta-glucosidase | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, Beta-mannosidase/beta-glucosidase, ... | | Authors: | Tankrathok, A, Iglesias-Fernandez, J, Williams, R.J, Hakki, Z, Robinson, R.C, Hrmova, M, Rovira, C, Williams, S.J, Ketudat Cairns, J.R. | | Deposit date: | 2014-09-21 | | Release date: | 2015-09-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | A Single Glycosidase Harnesses Different Pyranoside Ring Transition State Conformations for Hydrolysis of Mannosides and Glucosides
ACS CATALYSIS, 5, 2015
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