5Y22
 
 | | NMR-Based Model of the 22 Amino Acid Peptide in Polysialyltransferase Domain (PSTD) of the Polysialyltransferase ST8Sia IV | | Descriptor: | 22AA-PSTD peptide | | Authors: | Lu, B, Liao, S.M, Huang, J.M, Lu, Z.L, Chen, D, Liu, X.H, Zhou, G.P, Huang, R.B. | | Deposit date: | 2017-07-23 | | Release date: | 2017-11-29 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | NMR-Based Model of the 22 Amino Acid Peptide in Polysialyltransferase Domain (PSTD) of the Polysialyltransferase ST8Sia IV
To Be Published
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6YBK
 | | Structure of MBP-Mcl-1 in complex with compound 4d | | Descriptor: | (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid, CHLORIDE ION, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, ... | | Authors: | Dokurno, P, Surgenor, A.E, Murray, J.B. | | Deposit date: | 2020-03-17 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
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6ZI2
 | | OleP-oleandolide(DEO) in low salt crystallization conditions | | Descriptor: | (3~{R},4~{S},5~{R},6~{S},7~{S},9~{S},11~{R},12~{S},13~{R},14~{R})-3,5,7,9,11,13,14-heptamethyl-4,6,12-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione, Cytochrome P-450, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Savino, C, Montemiglio, L.C, Vallone, B, Parisi, G, Cecchetti, C. | | Deposit date: | 2020-06-24 | | Release date: | 2020-10-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Dissecting the Cytochrome P450 OleP Substrate Specificity: Evidence for a Preferential Substrate.
Biomolecules, 10, 2020
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6Y5O
 | | The crystal structure of glycogen phosphorylase in complex with 20 | | Descriptor: | 2-(4-fluorophenyl)-5,7-bis(oxidanyl)chromen-4-one, Glycogen phosphorylase, muscle form | | Authors: | Kyriakis, E, Koulas, S.M, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2020-02-25 | | Release date: | 2020-08-19 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Synthetic flavonoid derivatives targeting the glycogen phosphorylase inhibitor site: QM/MM-PBSA motivated synthesis of substituted 5,7-dihydroxyflavones, crystallography, in vitro kinetics and ex-vivo cellular experiments reveal novel potent inhibitors.
Bioorg.Chem., 102, 2020
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6ZI8
 | | X-ray diffraction structure of bovine insulin at 2.3 A resolution | | Descriptor: | CHLORIDE ION, Insulin, ZINC ION | | Authors: | Housset, D, Ling, W.L, Bacia-Verloop, M, Zander, U, McCarthy, A.A, Schoehn, G. | | Deposit date: | 2020-06-25 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Statistically correcting dynamical electron scattering improves the refinement of protein nanocrystals, including charge refinement of coordinated metals.
Acta Crystallogr D Struct Biol, 77, 2021
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6OVC
 | | hMcl1 inhibitor complex | | Descriptor: | (2S)-N-(benzylsulfonyl)-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Poppe, L. | | Deposit date: | 2019-05-07 | | Release date: | 2019-05-22 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Cancer Discov, 8, 2018
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5J2T
 | | Tubulin-vinblastine complex | | Descriptor: | (2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Waight, A.B, Bargsten, K, Doronina, S, Steinmetz, M.O, Sussman, D, Prota, A.E. | | Deposit date: | 2016-03-30 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Basis of Microtubule Destabilization by Potent Auristatin Anti-Mitotics.
Plos One, 11, 2016
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6DWW
 | | Hermes transposase deletion dimer complex with (A/T) DNA and Mn2+ | | Descriptor: | DNA (25-MER), DNA (5'-D(*AP*GP*AP*GP*AP*AP*CP*AP*AP*CP*AP*AP*CP*AP*AP*G)-3'), DNA (5'-D(*GP*CP*GP*TP*GP*AP*A)-3'), ... | | Authors: | Dyda, F, Voth, A.R, Hickman, A.B. | | Deposit date: | 2018-06-28 | | Release date: | 2018-09-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.851 Å) | | Cite: | Structural insights into the mechanism of double strand break formation by Hermes, a hAT family eukaryotic DNA transposase.
Nucleic Acids Res., 46, 2018
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6YJP
 | | Crystal structure of a complex between glycosylated NKp30 and its deglycosylated tumour ligand B7-H6 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Natural cytotoxicity triggering receptor 3, Natural cytotoxicity triggering receptor 3 ligand 1 | | Authors: | Skalova, T, Dohnalek, J, Skorepa, O, Kalouskova, B, Pazicky, S, Blaha, J, Vanek, O. | | Deposit date: | 2020-04-04 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Natural Killer Cell Activation Receptor NKp30 Oligomerization Depends on Its N -Glycosylation.
Cancers (Basel), 12, 2020
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7SJ8
 | | 13pf wildtype microtubule from recombinant human tubulin decorated with kinesin | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | LaFrance, B.J, Greber, B.J, Zhang, R, McCollum, C, Nogales, E. | | Deposit date: | 2021-10-16 | | Release date: | 2022-01-19 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structural transitions in the GTP cap visualized by cryo-electron microscopy of catalytically inactive microtubules.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7SJ9
 | | 13pf E254A microtubule from recombinant human tubulin decorated with EB3 | | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Microtubule-associated protein RP/EB family member 3, ... | | Authors: | LaFrance, B.J, Greber, B.J, Zhang, R, McCollum, C, Nogales, E. | | Deposit date: | 2021-10-16 | | Release date: | 2022-01-19 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structural transitions in the GTP cap visualized by cryo-electron microscopy of catalytically inactive microtubules.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7SJA
 | | Undecorated 13pf E254N microtubule from recombinant human tubulin | | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Tubulin alpha-1B chain, ... | | Authors: | LaFrance, B.J, Greber, B.J, Zhang, R, McCollum, C, Nogales, E. | | Deposit date: | 2021-10-16 | | Release date: | 2022-01-19 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structural transitions in the GTP cap visualized by cryo-electron microscopy of catalytically inactive microtubules.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7SJ7
 | | Undecorated 13pf wildtype microtubule from recombinant human tubulin | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | LaFrance, B.J, Greber, B.J, Zhang, R, McCollum, C, Nogales, E. | | Deposit date: | 2021-10-16 | | Release date: | 2022-01-19 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structural transitions in the GTP cap visualized by cryo-electron microscopy of catalytically inactive microtubules.
Proc.Natl.Acad.Sci.USA, 119, 2022
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6Y57
 | | Structure of human ribosome in hybrid-PRE state | | Descriptor: | 18S ribosomal RNA, 28S ribosomal RNA, 40S ribosomal protein S10, ... | | Authors: | Bhaskar, V, Schenk, A.D, Cavadini, S, von Loeffelholz, O, Natchiar, S.K, Klaholz, B.P, Chao, J.A. | | Deposit date: | 2020-02-25 | | Release date: | 2020-04-15 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Dynamics of uS19 C-Terminal Tail during the Translation Elongation Cycle in Human Ribosomes.
Cell Rep, 31, 2020
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5JI1
 | | Crystal Structure of GDF8 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Growth/differentiation factor 8 | | Authors: | Walker, R.G, Thompson, T.B. | | Deposit date: | 2016-04-21 | | Release date: | 2017-03-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural basis for potency differences between GDF8 and GDF11.
BMC Biol., 15, 2017
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8P30
 | | Structure of human SIT1:ACE2 complex (open PD conformation) bound to L-pipecolate | | Descriptor: | (2S)-piperidine-2-carboxylic acid, 2-acetamido-2-deoxy-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Li, H.Z, Pike, A.C.W, Chi, G, Hansen, J.S, Lee, S.G, Rodstrom, K.E.J, Bushell, S.R, Speedman, D, Evans, A, Wang, D, He, D, Shrestha, L, Nasrallah, C, Chalk, R, Moreira, T, MacLean, E.M, Marsden, B, Bountra, C, Burgess-Brown, N.A, Dafforn, T.R, Carpenter, E.P, Sauer, D.B. | | Deposit date: | 2023-05-16 | | Release date: | 2024-06-12 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.29 Å) | | Cite: | Structure and function of the SIT1 proline transporter in complex with the COVID-19 receptor ACE2.
Nat Commun, 15, 2024
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6DCG
 | | Discovery of MK-8353: An Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology | | Descriptor: | (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Boga, S.B, Deng, Y, Zhu, L, Nan, Y, Cooper, A, Shipps Jr, G.W, Doll, R, Shih, N, Zhu, H, Sun, R, Wang, T, Paliwal, S, Tsui, H, Gao, X, Yao, X, Desai, J, Wang, J, Alhassan, A.B, Kelly, J, Patel, M, Muppalla, K, Gudipati, S, Zhang, L, Buevich, A, Hesk, D, Carr, D, Dayananth, P, Mei, H, Cox, K, Sherborne, B, Hruza, A.W, Xiao, L, Jin, W, Long, B, Liu, G, Taylor, S.A, Kirschmeier, P, Windsor, W.T, Bishop, R, Samatar, A.A. | | Deposit date: | 2018-05-06 | | Release date: | 2018-08-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | MK-8353: Discovery of an Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology.
ACS Med Chem Lett, 9, 2018
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6OY3
 | | nhTMEM16 L302A +Ca2+ in nanodiscs | | Descriptor: | CALCIUM ION, nhTMEM16 | | Authors: | Falzone, M, Lee, B.C, Accardi, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-11-06 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Dynamic modulation of the lipid translocation groove generates a conductive ion channel in Ca 2+ -bound nhTMEM16.
Nat Commun, 10, 2019
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7SKR
 | | BtSCoV-Rf1.2004 Papain-Like protease bound to the non-covalent inhibitor 37 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(2-methoxypyridin-4-yl)methyl]-2-[(1R)-1-(naphthalen-1-yl)ethyl]-2-azaspiro[3.3]heptane-6-carboxamide, ... | | Authors: | Durie, I, Shepard, J, Freitas, B, O'Boyle, B, Enos, S, Pegan, S.D. | | Deposit date: | 2021-10-21 | | Release date: | 2022-03-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Exploring Noncovalent Protease Inhibitors for the Treatment of Severe Acute Respiratory Syndrome and Severe Acute Respiratory Syndrome-Like Coronaviruses.
Acs Infect Dis., 8, 2022
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6DJQ
 | | Vps1 GTPase-BSE fusion complexed with GDP.AlF4- | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, SODIUM ION, ... | | Authors: | Varlakhanova, N.V, Brady, T.M, Tornabene, B.A, Hosford, C.J, Chappie, J.S, Ford, M.G.J. | | Deposit date: | 2018-05-25 | | Release date: | 2018-08-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structures of the fungal dynamin-related protein Vps1 reveal a unique, open helical architecture.
J. Cell Biol., 217, 2018
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7AAR
 | | sugar/H+ symporter STP10 in inward open conformation | | Descriptor: | CHLORIDE ION, Octyl Glucose Neopentyl Glycol, Sugar transport protein 10, ... | | Authors: | Bavnhoej, L, Paulsen, P.A, Pedersen, B.P. | | Deposit date: | 2020-09-04 | | Release date: | 2021-08-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Molecular mechanism of sugar transport in plants unveiled by structures of glucose/H + symporter STP10.
Nat.Plants, 7, 2021
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8P31
 | | Structure of human SIT1:ACE2 complex (closed PD conformation) bound to L-pipecolate | | Descriptor: | (2S)-piperidine-2-carboxylic acid, 2-acetamido-2-deoxy-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Li, H.Z, Pike, A.C.W, Chi, G, Hansen, J.S, Lee, S.G, Rodstrom, K.E.J, Bushell, S.R, Speedman, D, Evans, A, Wang, D, He, D, Shrestha, L, Nasrallah, C, Chalk, R, Moreira, T, MacLean, E.M, Marsden, B, Bountra, C, Burgess-Brown, N.A, Dafforn, T.R, Carpenter, E.P, Sauer, D.B. | | Deposit date: | 2023-05-16 | | Release date: | 2024-06-12 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.24 Å) | | Cite: | Structure and function of the SIT1 proline transporter in complex with the COVID-19 receptor ACE2.
Nat Commun, 15, 2024
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7AAQ
 | | sugar/H+ symporter STP10 in outward occluded conformation | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL, ACETATE ION, ... | | Authors: | Bavnhoej, L, Paulsen, P.A, Pedersen, B.P. | | Deposit date: | 2020-09-04 | | Release date: | 2021-08-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Molecular mechanism of sugar transport in plants unveiled by structures of glucose/H + symporter STP10.
Nat.Plants, 7, 2021
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7SA9
 | | Human MUC16 SEA5 Domain | | Descriptor: | Mucin-16 | | Authors: | Brooks, C.L, White, B. | | Deposit date: | 2021-09-22 | | Release date: | 2022-03-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Crystal structure of a human MUC16 SEA domain reveals insight into the nature of the CA125 tumor marker.
Proteins, 90, 2022
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5LPU
 | | Crystal structure of Annexin A2 complexed with S100A4 | | Descriptor: | Annexin A2, CALCIUM ION, GLYCEROL, ... | | Authors: | Ecsedi, P, Gogl, G, Kiss, B, Nyitray, L. | | Deposit date: | 2016-08-15 | | Release date: | 2017-07-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Regulation of the Equilibrium between Closed and Open Conformations of Annexin A2 by N-Terminal Phosphorylation and S100A4-Binding.
Structure, 25, 2017
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