8ERD
| Cyclin-free CDK2 in complex with Cpd17 | Descriptor: | (2-{[1-(methanesulfonyl)piperidin-4-yl]amino}quinazolin-7-yl)[(2S)-2-methylpyrrolidin-1-yl]methanone, Cyclin-dependent kinase 2 | Authors: | Murray, J.M, Oh, A. | Deposit date: | 2022-10-11 | Release date: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Cyclin-free CDK2 in complex with Cpd17 To Be Published
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6PK6
| Human PRPF4B bound to benzothiophene inhibitor 329 | Descriptor: | 4-(5-{[(2-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide, SULFATE ION, Serine/threonine-protein kinase PRP4 homolog | Authors: | Godoi, P.H.C, Santiago, A.S, Fala, A.M, Ramos, P.Z, Sriranganadane, D, Mascarello, A, Segretti, N, Azevedo, H, Guimaraes, C.R.W, Arruda, P, Elkins, J.M, Counago, R.M, Structural Genomics Consortium (SGC) | Deposit date: | 2019-06-28 | Release date: | 2019-08-28 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | to be published To Be Published
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6PR4
| D262N/S128A S. typhimurium siroheme synthase | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, Siroheme synthase | Authors: | Pennington, J.M, Stroupe, M.E. | Deposit date: | 2019-07-10 | Release date: | 2020-02-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Siroheme synthase orients substrates for dehydrogenase and chelatase activities in a common active site. Nat Commun, 11, 2020
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6P7C
| D104A/S128A S. typhimurium siroheme synthase | Descriptor: | CHLORIDE ION, S-ADENOSYL-L-HOMOCYSTEINE, Siroheme synthase | Authors: | Pennington, J.M, Stroupe, M.E. | Deposit date: | 2019-06-05 | Release date: | 2020-02-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Siroheme synthase orients substrates for dehydrogenase and chelatase activities in a common active site. Nat Commun, 11, 2020
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6P9E
| Crystal structure of IL-36gamma complexed to A-552 | Descriptor: | (2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid, Interleukin-36 gamma | Authors: | Argiriadi, M.A, Todorovic, T, Su, Z, Putman, B, Kakavas, S.J, Salte, K.M, McDonald, H.A, Wetter, J.B, Paulsboe, S.E, Sun, Q, Gerstein, C.E, Medina, L, Sielaff, B, Sadhukhan, R, Stockmann, H, Richardson, P.L, Qiu, W, Henry, R.F, Herold, J.M, Shotwell, J.B, McGaraughty, S.P, Honore, P, Gopalakrishnan, S.M, Sun, C.C, Scott, V.E. | Deposit date: | 2019-06-10 | Release date: | 2019-06-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Small Molecule IL-36 gamma Antagonist as a Novel Therapeutic Approach for Plaque Psoriasis. Sci Rep, 9, 2019
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6P7D
| D104N S. typhimurium siroheme synthase | Descriptor: | CHLORIDE ION, S-ADENOSYL-L-HOMOCYSTEINE, Siroheme synthase | Authors: | Pennington, J.M, Stroupe, M.E. | Deposit date: | 2019-06-05 | Release date: | 2020-02-26 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Siroheme synthase orients substrates for dehydrogenase and chelatase activities in a common active site. Nat Commun, 11, 2020
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5QD4
| Crystal structure of BACE complex with BMC023 | Descriptor: | Beta-secretase 1, {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.112 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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6PDT
| cryoEM structure of yeast glucokinase filament | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Glucokinase-1, MAGNESIUM ION, ... | Authors: | Lynch, E.M, Dosey, A.M, Farrell, D.P, Stoddard, P.R, Kollman, J.M. | Deposit date: | 2019-06-19 | Release date: | 2020-03-11 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Polymerization in the actin ATPase clan regulates hexokinase activity in yeast. Science, 367, 2020
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6P90
| Crystal structure of PaDHDPS2-H56Q mutant | Descriptor: | 4-hydroxy-tetrahydrodipicolinate synthase, CHLORIDE ION, GLYCEROL | Authors: | Impey, R.E, Panjikar, S, Hall, C.J, Bock, L.J, Sutton, J.M, Perugini, M.A, Soares da Costa, T.P. | Deposit date: | 2019-06-08 | Release date: | 2019-08-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Identification of two dihydrodipicolinate synthase isoforms from Pseudomonas aeruginosa that differ in allosteric regulation. Febs J., 287, 2020
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8FWA
| Phycocyanin structure from a modular droplet injector for serial femtosecond crystallography | Descriptor: | C-phycocyanin alpha chain, C-phycocyanin beta chain, PHYCOCYANOBILIN, ... | Authors: | Botha, S, Doppler, D.L, Sonker, M, Egatz-Gomez, A, Grieco, A, Zaare, S, Jernigan, R, Meza-Aguilar, J.D, Rabbani, M.T, Manna, A, Alvarez, R, Karpos, K, Cruz Villarreal, J, Nelson, G, Ketawala, G.K, Pey, A.L, Ruiz-Fresneda, M.A, Pacheco-Garcia, J.L, Nazari, R, Sierra, R, Hunter, M.S, Batyuk, A, Kupitz, C.J, Sublett, R.E, Lisova, S, Mariani, V, Boutet, S, Fromme, R, Grant, T.D, Fromme, P, Kirian, R.A, Martin-Garcia, J.M, Ros, A. | Deposit date: | 2023-01-20 | Release date: | 2023-06-28 | Last modified: | 2023-07-12 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Modular droplet injector for sample conservation providing new structural insight for the conformational heterogeneity in the disease-associated NQO1 enzyme. Lab Chip, 23, 2023
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8FFR
| Revised structure of the rabies virus nucleoprotein-RNA complex | Descriptor: | Nucleoprotein, PHOSPHATE ION, RNA (99-MER) | Authors: | Leyrat, C, Bourhis, J.M, Albertini, A.A.V, Wernimont, A.K, Muziol, T, Ravelli, R.B.G, Weissenhorn, W, Ruigrok, R.W.H, Jamin, M. | Deposit date: | 2022-12-09 | Release date: | 2023-01-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.49 Å) | Cite: | Structure and Dynamics of the Unassembled Nucleoprotein of Rabies Virus in Complex with Its Phosphoprotein Chaperone Module. Viruses, 14, 2022
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6PDN
| Human PIM1 bound to benzothiophene inhibitor 292 | Descriptor: | 4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxylic acid, GLYCEROL, Serine/threonine-protein kinase pim-1, ... | Authors: | Godoi, P.H.C, Santiago, A.S, Fala, A.M, Ramos, P.Z, Sriranganadane, D, Mascarello, A, Segretti, N, Azevedo, H, Guimaraes, C.R.W, Arruda, P, Elkins, J.M, Counago, R.M, Structural Genomics Consortium (SGC) | Deposit date: | 2019-06-19 | Release date: | 2019-07-24 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Human PIM1 To Be Published
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6PDO
| Human PIM1 bound to benzothiophene inhibitor 354 | Descriptor: | 4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxamide, Peptide, Serine/threonine-protein kinase pim-1 | Authors: | Godoi, P.H.C, Santiago, A.S, Fala, A.M, Ramos, P.Z, Sriranganadane, D, Mascarello, A, Segretti, N, Azevedo, H, Guimaraes, C.R.W, Arruda, P, Elkins, J.M, Counago, R.M, Structural Genomics Consortium (SGC) | Deposit date: | 2019-06-19 | Release date: | 2019-07-24 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Human PIM1 To Be Published
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6PR2
| R261A/S128A S. typhimurium siroheme synthase | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, S-ADENOSYL-L-HOMOCYSTEINE, ... | Authors: | Pennington, J.M, Stroupe, M.E. | Deposit date: | 2019-07-10 | Release date: | 2020-02-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Siroheme synthase orients substrates for dehydrogenase and chelatase activities in a common active site. Nat Commun, 11, 2020
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6PHS
| Protein Tyrosine Phosphatase 1B (1-301), P185A mutant, vanadate bound state | Descriptor: | GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1, VANADATE ION | Authors: | Cui, D.S, Lipchock, J.M, Loria, J.P. | Deposit date: | 2019-06-25 | Release date: | 2019-08-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.129 Å) | Cite: | Uncovering the Molecular Interactions in the Catalytic Loop That Modulate the Conformational Dynamics in Protein Tyrosine Phosphatase 1B. J.Am.Chem.Soc., 141, 2019
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6PFW
| Protein Tyrosine Phosphatase 1B (1-301), T177A mutant, apo state | Descriptor: | ACETATE ION, GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Cui, D.S, Lipchock, J.M, Loria, J.P. | Deposit date: | 2019-06-22 | Release date: | 2019-08-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Uncovering the Molecular Interactions in the Catalytic Loop That Modulate the Conformational Dynamics in Protein Tyrosine Phosphatase 1B. J.Am.Chem.Soc., 141, 2019
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6PK7
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6P5X
| Sirohydrochlorin-bound S. typhimurium siroheme synthase | Descriptor: | 3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid, CHLORIDE ION, S-ADENOSYL-L-HOMOCYSTEINE, ... | Authors: | Pennington, J.M, Stroupe, M.E. | Deposit date: | 2019-05-31 | Release date: | 2020-02-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Siroheme synthase orients substrates for dehydrogenase and chelatase activities in a common active site. Nat Commun, 11, 2020
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5QDB
| Crystal structure of BACE complex with BMC002 | Descriptor: | (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5- dione, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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6PJJ
| Human PRPF4B bound to benzothiophene inhibitor 224 | Descriptor: | 1,2-ETHANEDIOL, 4-(5-{[(3-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide, PHOSPHATE ION, ... | Authors: | Godoi, P.H.C, Santiago, A.S, Fala, A.M, Ramos, P.Z, Sriranganadane, D, Mascarello, A, Segretti, N, Azevedo, H, Guimaraes, C.R.W, Arruda, P, Elkins, J.M, Counago, R.M, Structural Genomics Consortium (SGC) | Deposit date: | 2019-06-28 | Release date: | 2019-08-28 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | to be published To Be Published
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8FTJ
| Crystal structure of human NEIL1 (P2G (242K) C(delta)100) glycosylase bound to DNA duplex containing urea | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*CP*GP*TP*CP*CP*AP*UDV*GP*TP*CP*TP*AP*CP)-3'), DNA (5'-D(*TP*AP*GP*AP*CP*AP*TP*GP*GP*AP*CP*GP*G)-3'), ... | Authors: | Tomar, R, Sharma, P, Harp, J.M, Egli, M, Stone, M.P. | Deposit date: | 2023-01-12 | Release date: | 2023-04-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Base excision repair of the N-(2-deoxy-d-erythro-pentofuranosyl)-urea lesion by the hNEIL1 glycosylase. Nucleic Acids Res., 51, 2023
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6P9W
| Poliovirus (Type 1 Mahoney), receptor catalysed 135S particle map | Descriptor: | VP1, VP2, VP3 | Authors: | Hogle, J.M, Filman, D.J, Shah, P.N.M. | Deposit date: | 2019-06-10 | Release date: | 2020-06-10 | Last modified: | 2020-10-21 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Cryo-EM structures reveal two distinct conformational states in a picornavirus cell entry intermediate. Plos Pathog., 16, 2020
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6PG0
| Protein Tyrosine Phosphatase 1B (1-301), P188A mutant, vanadate bound state | Descriptor: | GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1, VANADATE ION | Authors: | Cui, D.S, Lipchock, J.M, Loria, J.P. | Deposit date: | 2019-06-23 | Release date: | 2019-08-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Uncovering the Molecular Interactions in the Catalytic Loop That Modulate the Conformational Dynamics in Protein Tyrosine Phosphatase 1B. J.Am.Chem.Soc., 141, 2019
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6PDI
| Human PIM1 bound to benzothiophene inhibitor 224 | Descriptor: | 1,2-ETHANEDIOL, 4-(5-{[(3-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide, GLYCEROL, ... | Authors: | Godoi, P.H.C, Fala, A.M, Santiago, A.S, Ramos, P.Z, Sriranganadane, D, Mascarello, A, Segretti, N, Azevedo, H, Guimaraes, C.R.W, Arruda, P, Elkins, J.M, Counago, R.M, Structural Genomics Consortium (SGC) | Deposit date: | 2019-06-19 | Release date: | 2019-07-24 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Human PIM1 To Be Published
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6PM8
| Protein Tyrosine Phosphatase 1B (1-301), P180A mutant, vanadate bound state | Descriptor: | GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1, VANADATE ION | Authors: | Cui, D.S, Lipchock, J.M, Loria, J.P. | Deposit date: | 2019-07-01 | Release date: | 2019-08-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Uncovering the Molecular Interactions in the Catalytic Loop That Modulate the Conformational Dynamics in Protein Tyrosine Phosphatase 1B. J.Am.Chem.Soc., 141, 2019
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