4M7W
 
 | | Crystal structure of purine nucleoside phosphorylase from Leptotrichia buccalis C-1013-b, NYSGRC Target 029767. | | Descriptor: | PHOSPHATE ION, Purine nucleoside phosphorylase DeoD-type | | Authors: | Malashkevich, V.N, Bhosle, R, Toro, R, Hillerich, B, Gizzi, A, Garforth, S, Kar, A, Chan, M.K, Lafluer, J, Patel, H, Matikainen, B, Chamala, S, Lim, S, Celikgil, A, Villegas, G, Evans, B, Love, J, Fiser, A, Khafizov, K, Seidel, R, Bonanno, J.B, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2013-08-12 | | Release date: | 2013-08-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of purine nucleoside phosphorylase from Leptotrichia buccalis C-1013-b, NYSGRC Target 029767.
To be Published
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7DIJ
 | | Falcilysin in complex with MK-4815 | | Descriptor: | 1,2-ETHANEDIOL, 2-(aminomethyl)-3,5-ditert-butyl-phenol, ACETATE ION, ... | | Authors: | Lin, J.Q, El Sahili, A, Lescar, J. | | Deposit date: | 2020-11-19 | | Release date: | 2021-12-01 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification of an inhibitory pocket in falcilysin provides a new avenue for malaria drug development.
Cell Chem Biol, 31, 2024
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3VXU
 | | The complex between T36-5 TCR and HLA-A24 bound to HIV-1 Nef134-10(2F) peptide | | Descriptor: | 10-mer peptide from Protein Nef, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | | Authors: | Shimizu, A, Fukai, S, Yamagata, A, Iwamoto, A. | | Deposit date: | 2012-09-20 | | Release date: | 2013-10-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure of TCR and antigen complexes at an immunodominant CTL epitope in HIV-1 infection
SCI REP, 3, 2013
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4MCI
 | | Crystal structure of uridine phosphorylase from vibrio fischeri es114 complexed with DMSO, NYSGRC Target 029520. | | Descriptor: | DIMETHYL SULFOXIDE, SULFATE ION, Uridine phosphorylase | | Authors: | Malashkevich, V.N, Bhosle, R, Toro, R, Hillerich, B, Gizzi, A, Garforth, S, Kar, A, Chan, M.K, Lafluer, J, Patel, H, Matikainen, B, Chamala, S, Lim, S, Celikgil, A, Villegas, G, Evans, B, Love, J, Fiser, A, Khafizov, K, Seidel, R, Bonanno, J.B, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2013-08-21 | | Release date: | 2013-09-04 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Crystal structure of uridine phosphorylase from vibrio fischeri es114 complexed with DMSO, NYSGRC Target 029520.
To be Published
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7DIA
 | | Falcilysin in complex with mefloquine | | Descriptor: | (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Lin, J.Q, El Sahili, A, Lescar, J. | | Deposit date: | 2020-11-18 | | Release date: | 2021-12-01 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Identification of an inhibitory pocket in falcilysin provides a new avenue for malaria drug development.
Cell Chem Biol, 31, 2024
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7DI7
 | | Falcilysin in complex with chloroquine | | Descriptor: | ACETATE ION, Falcilysin, N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE, ... | | Authors: | Lin, J.Q, El Sahili, A, Lescar, J. | | Deposit date: | 2020-11-18 | | Release date: | 2021-12-01 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Identification of an inhibitory pocket in falcilysin provides a new avenue for malaria drug development.
Cell Chem Biol, 31, 2024
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7URY
 | | Tetradecameric hub domain of CaMKII beta | | Descriptor: | Calcium/calmodulin-dependent protein kinase type II subunit beta, D-MALATE | | Authors: | Ozden, C, Saha, S, Samkutty, A, Stratton, M.M, Garman, S.C, Perry, S.L. | | Deposit date: | 2022-04-22 | | Release date: | 2022-05-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Polymer-based microfluidic device for on-chip counter-diffusive crystallization and in situ X-ray crystallography at room temperature.
Lab Chip, 23, 2023
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8TYQ
 | | Structure of the C-terminal half of LRRK2 bound to GZD-824 (G2019S mutant) | | Descriptor: | 4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide, Designed Ankyrin Repeats Protein E11, Leucine-rich repeat serine/threonine-protein kinase 2 | | Authors: | Villagran-Suarez, A, Sanz-Murillo, M, Alegrio-Louro, J, Leschziner, A. | | Deposit date: | 2023-08-25 | | Release date: | 2023-12-06 | | Last modified: | 2023-12-27 | | Method: | ELECTRON MICROSCOPY (2.99 Å) | | Cite: | Inhibition of Parkinson's disease-related LRRK2 by type I and type II kinase inhibitors: Activity and structures.
Sci Adv, 9, 2023
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8TXZ
 | | Structure of C-terminal LRRK2 bound to MLi-2 | | Descriptor: | (2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine, GUANOSINE-5'-DIPHOSPHATE, Leucine-rich repeat serine/threonine-protein kinase 2 | | Authors: | Sanz-Murillo, M, Villagran-Suarez, A, Alegrio-Louro, J, Leschziner, A. | | Deposit date: | 2023-08-24 | | Release date: | 2023-12-06 | | Last modified: | 2023-12-13 | | Method: | ELECTRON MICROSCOPY (3.05 Å) | | Cite: | Inhibition of Parkinson's disease-related LRRK2 by type I and type II kinase inhibitors: Activity and structures.
Sci Adv, 9, 2023
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7E0A
 | | X-ray structure of human PPARgamma ligand binding domain-saroglitazar co-crystals obtained by co-crystallization | | Descriptor: | (2S)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid, Isoform 2 of Peroxisome proliferator-activated receptor gamma | | Authors: | Kamata, S, Honda, A, Uchii, K, Machida, Y, Oyama, T, Ishii, I. | | Deposit date: | 2021-01-27 | | Release date: | 2021-09-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.771 Å) | | Cite: | Structural Basis for Anti-non-alcoholic Fatty Liver Disease and Diabetic Dyslipidemia Drug Saroglitazar as a PPAR alpha / gamma Dual Agonist.
Biol.Pharm.Bull., 44, 2021
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8TZG
 | | Structure of C-terminal LRRK2 bound to MLi-2 (I2020T mutant) | | Descriptor: | (2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine, GUANOSINE-5'-DIPHOSPHATE, Leucine-rich repeat serine/threonine-protein kinase 2, ... | | Authors: | Sanz-Murillo, M, Villagran-Suarez, A, Alegrio Louro, J, Leschziner, A. | | Deposit date: | 2023-08-26 | | Release date: | 2023-12-06 | | Last modified: | 2023-12-13 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Inhibition of Parkinson's disease-related LRRK2 by type I and type II kinase inhibitors: Activity and structures.
Sci Adv, 9, 2023
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3VXM
 | | The complex between C1-28 TCR and HLA-A24 bound to HIV-1 Nef134-10(2F) peptide | | Descriptor: | 10-mer peptide from Protein Nef, Beta-2-microglobulin, C1-28 TCR alpha chain, ... | | Authors: | Shimizu, A, Fukai, S, Yamagata, A, Iwamoto, A. | | Deposit date: | 2012-09-20 | | Release date: | 2013-10-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of TCR and antigen complexes at an immunodominant CTL epitope in HIV-1 infection
SCI REP, 3, 2013
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8TZE
 | | Structure of C-terminal half of LRRK2 bound to GZD-824 | | Descriptor: | 4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide, Leucine-rich repeat serine/threonine-protein kinase 2 | | Authors: | Villagran-Suarez, A, Sanz-Murillo, M, Alegrio-Louro, J, Leschziner, A. | | Deposit date: | 2023-08-26 | | Release date: | 2023-12-06 | | Last modified: | 2023-12-27 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Inhibition of Parkinson's disease-related LRRK2 by type I and type II kinase inhibitors: Activity and structures.
Sci Adv, 9, 2023
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7AVQ
 | | Crystal structure of haspin in complex with disubstituted imidazo[1,2- b]pyridazine inhibitor (compound 12) | | Descriptor: | (2~{R})-2-[[3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, GLYCEROL, ... | | Authors: | Chaikuad, A, Bonnet, P, Routier, S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-05 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Design of new disubstituted imidazo[1,2- b ]pyridazine derivatives as selective Haspin inhibitors. Synthesis, binding mode and anticancer biological evaluation.
J Enzyme Inhib Med Chem, 35, 2020
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8TZH
 | | Structure of full-length LRRK2 bound to MLi-2 (I2020T mutant) | | Descriptor: | (2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine, E11 DARPin, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Sanz-Murillo, M, Villagran-Suarez, A, Alegrio Louro, J, Leschziner, A. | | Deposit date: | 2023-08-26 | | Release date: | 2023-12-06 | | Last modified: | 2023-12-13 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Inhibition of Parkinson's disease-related LRRK2 by type I and type II kinase inhibitors: Activity and structures.
Sci Adv, 9, 2023
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8TZF
 | | Structure of full length LRRK2 bound to GZD-824 (I2020T mutant) | | Descriptor: | 4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide, GUANOSINE-5'-DIPHOSPHATE, Leucine-rich repeat serine/threonine-protein kinase 2, ... | | Authors: | Villagran-Suarez, A, Sanz-Murillo, M, Alegrio-Louro, J, Leschziner, A. | | Deposit date: | 2023-08-26 | | Release date: | 2023-12-06 | | Last modified: | 2023-12-27 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Inhibition of Parkinson's disease-related LRRK2 by type I and type II kinase inhibitors: Activity and structures.
Sci Adv, 9, 2023
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8TZC
 | | Structure of C-terminal LRRK2 bound to MLi-2 (G2019S mutant) | | Descriptor: | (2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine, E11 DARPin, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Sanz-Murillo, M, Villagran-Suarez, A, Alegrio-Louro, J, Leschziner, A. | | Deposit date: | 2023-08-26 | | Release date: | 2023-12-06 | | Last modified: | 2023-12-13 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Inhibition of Parkinson's disease-related LRRK2 by type I and type II kinase inhibitors: Activity and structures.
Sci Adv, 9, 2023
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5FCR
 | | MOUSE COMPLEMENT FACTOR D | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Complement factor D, DIMETHYL SULFOXIDE, ... | | Authors: | Mac Sweeney, A. | | Deposit date: | 2015-12-15 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
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7UV9
 | | KDM2A-nucleosome structure stabilized by H3K36C-UNC8015 covalent conjugate | | Descriptor: | DNA (185-MER), FE (III) ION, Histone H2A type 1, ... | | Authors: | Spangler, C.J, Skrajna, A, Foley, C.A, Budziszewski, G.R, Azzam, D.N, James, L.I, Frye, S.V, McGinty, R.K. | | Deposit date: | 2022-04-29 | | Release date: | 2023-02-22 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural basis of paralog-specific KDM2A/B nucleosome recognition.
Nat.Chem.Biol., 19, 2023
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3VXQ
 | | H27-14 TCR specific for HLA-A24-Nef134-10 | | Descriptor: | H27-14 TCR alpha chain, H27-14 TCR beta chain | | Authors: | Shimizu, A, Fukai, S, Yamagata, A, Iwamoto, A. | | Deposit date: | 2012-09-20 | | Release date: | 2013-10-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of TCR and antigen complexes at an immunodominant CTL epitope in HIV-1 infection
SCI REP, 3, 2013
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7UVA
 | | Crystal structure of KDM2A histone demethylase catalytic domain in complex with an H3C36 peptide modified by UNC8015 | | Descriptor: | FE (III) ION, Histone H3.2, Lysine-specific demethylase 2A, ... | | Authors: | Budziszewski, G.R, Azzam, D.N, Spangler, C.J, Skrajna, A, Foley, C.A, James, L.I, Frye, S.V, McGinty, R.K. | | Deposit date: | 2022-04-29 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structural basis of paralog-specific KDM2A/B nucleosome recognition.
Nat.Chem.Biol., 19, 2023
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8TZB
 | | Structure of the C-terminal half of LRRK2 bound to GZD-824 (I2020T mutant) | | Descriptor: | 4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide, Leucine-rich repeat serine/threonine-protein kinase 2, designed ankyrin repeat proteins E11 | | Authors: | Villagran-Suarez, A, Sanz-Murillo, M, Alegrio-Louro, J, Leschziner, A. | | Deposit date: | 2023-08-26 | | Release date: | 2023-12-06 | | Last modified: | 2023-12-27 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Inhibition of Parkinson's disease-related LRRK2 by type I and type II kinase inhibitors: Activity and structures.
Sci Adv, 9, 2023
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4LYY
 | | Crystal structure of hypoxanthine phosphoribosyltransferase from Shewanella pealeana ATCC 700345, NYSGRC Target 029677. | | Descriptor: | Hypoxanthine phosphoribosyltransferase, PHOSPHATE ION | | Authors: | Malashkevich, V.N, Bhosle, R, Toro, R, Hillerich, B, Gizzi, A, Garforth, S, Kar, A, Chan, M.K, Lafluer, J, Patel, H, Matikainen, B, Chamala, S, Lim, S, Celikgil, A, Villegas, G, Evans, B, Love, J, Fiser, A, Khafizov, K, Seidel, R, Bonanno, J.B, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2013-07-31 | | Release date: | 2013-08-14 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Crystal structure of hypoxanthine phosphoribosyltransferase from Shewanella pealeana ATCC 700345, NYSGRC Target 029677.
To be Published
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5AE2
 | | Ether Lipid-Generating Enzyme AGPS in complex with inhibitor 1e | | Descriptor: | 3-(2-fluorophenyl)-2-methyl-N-((2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)methyl)acrylamide, ALKYLDIHYDROXYACETONEPHOSPHATE SYNTHASE, PEROXISOMAL, ... | | Authors: | Piano, V, Benjamin, D.I, Valente, S, Nenci, S, Marrocco, B, Mai, A, Aliverti, A, Nomura, D.K, Mattevi, A. | | Deposit date: | 2015-08-25 | | Release date: | 2015-09-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Inhibitors for the Ether Lipid-Generating Enzyme Agps as Anti-Cancer Agents.
Acs Chem.Biol., 10, 2015
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821P
 | | THREE-DIMENSIONAL STRUCTURES AND PROPERTIES OF A TRANSFORMING AND A NONTRANSFORMING GLYCINE-12 MUTANT OF P21H-RAS | | Descriptor: | C-H-RAS P21 PROTEIN, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | | Authors: | Scheidig, A.J, Krengel, U, Pai, E.F, Kabsch, W, Wittinghofer, A, Goody, R.S. | | Deposit date: | 1993-03-29 | | Release date: | 1994-01-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Three-dimensional structures and properties of a transforming and a nontransforming glycine-12 mutant of p21H-ras.
Biochemistry, 32, 1993
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