3MDY
 
 | | Crystal structure of the cytoplasmic domain of the bone morphogenetic protein receptor type-1B (BMPR1B) in complex with FKBP12 and LDN-193189 | | Descriptor: | 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline, Bone morphogenetic protein receptor type-1B, Peptidyl-prolyl cis-trans isomerase FKBP1A | | Authors: | Chaikuad, A, Sanvitale, C, Mahajan, P, Daga, N, Cooper, C, Krojer, T, Alfano, I, Knapp, S, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-03-31 | | Release date: | 2010-05-19 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structure of the cytoplasmic domain of the bone morphogenetic protein receptor type-1B (BMPR1B) in complex with FKBP12 and LDN-193189
To be Published
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6DY0
 | | Rabbit N-acylethanolamine-hydrolyzing acid amidase (NAAA) covalently bound to beta-lactam inhibitor ARN726, in presence of Triton X-100 | | Descriptor: | (2S)-3-amino-2-{[(4-cyclohexylbutoxy)carbonyl]amino}propanethioic S-acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY}ETHANOL, ... | | Authors: | Gorelik, A, Gebai, A, Illes, K, Piomelli, D, Nagar, B. | | Deposit date: | 2018-07-01 | | Release date: | 2018-09-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.014 Å) | | Cite: | Molecular mechanism of activation of the immunoregulatory amidase NAAA.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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3MEE
 | | HIV-1 Reverse Transcriptase in Complex with TMC278 | | Descriptor: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, SULFATE ION, p51 Reverse transcriptase, ... | | Authors: | Lansdon, E.B. | | Deposit date: | 2010-03-31 | | Release date: | 2010-05-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design.
J.Med.Chem., 53, 2010
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3MGX
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6QSU
 | | Helicobacter pylori urease with BME bound in the active site | | Descriptor: | BETA-MERCAPTOETHANOL, NICKEL (II) ION, Urease subunit alpha, ... | | Authors: | Luecke, H, Cunha, E. | | Deposit date: | 2019-02-22 | | Release date: | 2021-01-20 | | Last modified: | 2021-02-03 | | Method: | ELECTRON MICROSCOPY (2.4 Å) | | Cite: | Cryo-EM structure of Helicobacter pylori urease with an inhibitor in the active site at 2.0 angstrom resolution.
Nat Commun, 12, 2021
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3MHC
 | | Crystal structure of human cabonic anhydrase II in adduct with an adamantyl analogue of acetazolamide in a novel hydrophobic binding pocket | | Descriptor: | (3S,5S,7S)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Avvaru, B.S. | | Deposit date: | 2010-04-07 | | Release date: | 2010-07-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.698 Å) | | Cite: | Carbonic anhydrase inhibitors. The X-ray crystal structure of human isoform II in adduct with an adamantyl analogue of acetazolamide resides in a less utilized binding pocket than most hydrophobic inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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6X5B
 | | Symmetric model of CD4- and 17-bound B41 HIV-1 Env SOSIP in complex with small molecule GO52 | | Descriptor: | 17b Fab heavy chain, 17b Fab light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ozorowski, G, Torres, J.L, Ward, A.B. | | Deposit date: | 2020-05-25 | | Release date: | 2020-10-21 | | Last modified: | 2020-12-09 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | A Strain-Specific Inhibitor of Receptor-Bound HIV-1 Targets a Pocket near the Fusion Peptide.
Cell Rep, 33, 2020
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3MHK
 | | Human tankyrase 2 - catalytic PARP domain in complex with 2-(2-pyridyl)-7,8-dihydro-5h-thiino[4,3-d]pyrimidin-4-ol | | Descriptor: | 2-pyridin-2-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol, GLYCEROL, Tankyrase-2, ... | | Authors: | Karlberg, T, Schutz, P, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, I, Kotenyova, T, Markova, N, Moche, M, Nordlund, P, Nyman, T, Persson, C, Siponen, M.I, Svensson, L, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Schuler, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-04-08 | | Release date: | 2010-05-05 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Family-wide chemical profiling and structural analysis of PARP and tankyrase inhibitors
Nat.Biotechnol., 30, 2012
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3MFE
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6QVG
 | | Human SHMT2 in complex with lometrexol | | Descriptor: | 5,10-DIDEAZATETRAHYDROFOLIC ACID, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Scaletti, E, Jemth, A.S, Helleday, T, Stenmark, P. | | Deposit date: | 2019-03-01 | | Release date: | 2019-09-04 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Structural basis of inhibition of the human serine hydroxymethyltransferase SHMT2 by antifolate drugs.
Febs Lett., 593, 2019
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3MHY
 | | A New PII Protein Structure | | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-OXOGLUTARIC ACID, ... | | Authors: | Winkler, F.K, Truan, D, Li, X.D. | | Deposit date: | 2010-04-09 | | Release date: | 2010-06-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | A new P(II) protein structure identifies the 2-oxoglutarate binding site.
J.Mol.Biol., 400, 2010
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3MH6
 | | HtrA proteases are activated by a conserved mechanism that can be triggered by distinct molecular cues | | Descriptor: | DIISOPROPYL PHOSPHONATE, Protease do | | Authors: | Krojer, T, Sawa, J, Huber, R, Clausen, T. | | Deposit date: | 2010-04-07 | | Release date: | 2010-06-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | HtrA proteases have a conserved activation mechanism that can be triggered by distinct molecular cues
Nat.Struct.Mol.Biol., 17, 2010
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3MJR
 | | Human dCK complex with Acyclic Nucleoside | | Descriptor: | 9-HYROXYETHOXYMETHYLGUANINE, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | | Authors: | Hazra, S, Lavie, A. | | Deposit date: | 2010-04-13 | | Release date: | 2010-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The Sugar Ring of the Nucleoside Is Required for Productive Substrate Positioning in the Active Site of Human Deoxycytidine Kinase (dCK): Implications for the Development of dCK-Activated Acyclic Guanine Analogues.
J.Med.Chem., 53, 2010
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3MJ4
 | | Crystal structure of UDP-galactopyranose mutase in complex with phosphonate analog of UDP-galactopyranose | | Descriptor: | (((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)methyl)phosphonic (((2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphoric) anhydride, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Karunan Partha, S, Sadeghi-Khomami, A, Slowski, K, Kotake, T, Thomas, N.R, Jakeman, D.L, Sanders, D.A.R. | | Deposit date: | 2010-04-12 | | Release date: | 2010-10-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Chemoenzymatic Synthesis, Inhibition Studies, and X-ray Crystallographic Analysis of the Phosphono Analog of UDP-Galp as an Inhibitor and Mechanistic Probe for UDP-Galactopyranose Mutase.
J.Mol.Biol., 403, 2010
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3ML5
 | | Crystal structure of the C183S/C217S mutant of human CA VII in complex with acetazolamide | | Descriptor: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 7, ZINC ION | | Authors: | Di Fiore, A, Truppo, E, Supuran, C.T, Alterio, V, Dathan, N, Bootorabi, F, Parkkila, S, Monti, S.M, De Simone, G. | | Deposit date: | 2010-04-16 | | Release date: | 2011-03-02 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structure of the C183S/C217S mutant of human CA VII in complex with acetazolamide
Bioorg.Med.Chem.Lett., 20, 2010
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6QVL
 | | Human SHMT2 in complex with pemetrexed | | Descriptor: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Scaletti, E, Jemth, A.S, Helleday, T, Stenmark, P. | | Deposit date: | 2019-03-03 | | Release date: | 2019-09-04 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Structural basis of inhibition of the human serine hydroxymethyltransferase SHMT2 by antifolate drugs.
Febs Lett., 593, 2019
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3MNG
 | | wild type human PrxV with DTT bound as a competitive inhibitor | | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, BROMIDE ION, GLYCEROL, ... | | Authors: | Hall, A, Karplus, P.A. | | Deposit date: | 2010-04-21 | | Release date: | 2010-08-04 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structural Evidence that Peroxiredoxin Catalytic Power Is Based on Transition-State Stabilization.
J.Mol.Biol., 402, 2010
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3MOW
 | | Crystal structure of SHP2 in complex with a tautomycetin analog TTN D-1 | | Descriptor: | (2Z)-2-[(1R)-3-{[(1R,2S,3R,6S,7S,10S,12S,15E,17E)-18-carboxy-16-ethyl-3,7-dihydroxy-1,2,6,10,12-pentamethyl-5-oxooctade ca-15,17-dien-1-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Zhang, Z.-Y, Liu, S, Yu, Z, Yu, X. | | Deposit date: | 2010-04-23 | | Release date: | 2011-05-04 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of SHP2 in complex with a tautomycetin analog TTN D-1
To be Published
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3MOD
 | | Crystal structure of the neutralizing HIV antibody 2F5 Fab fragment (recombinantly produced IgG) with 11 aa gp41 MPER-derived peptide | | Descriptor: | ANTI-HIV-1 ANTIBODY 2F5 HEAVY CHAIN, ANTI-HIV-1 ANTIBODY 2F5 LIGHT CHAIN, gp41 MPER-derived peptide | | Authors: | Nicely, N.I, Dennison, S.M, Kelsoe, G, Liao, H.-X, Alam, S.M, Haynes, B.F. | | Deposit date: | 2010-04-22 | | Release date: | 2010-11-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structure of a Non-Neutralizing HIV-1 gp41 Envelope Antibody Demonstrates Neutralization Mechanism of gp41 Antibodies
To be Published
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3MSZ
 | | Crystal Structure of Glutaredoxin 1 from Francisella tularensis Complexed with Cacodylate | | Descriptor: | CACODYLATE ION, GLUTATHIONE, GLYCEROL, ... | | Authors: | Maltseva, N, Kim, Y, Kwon, K, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2010-04-29 | | Release date: | 2010-05-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.053 Å) | | Cite: | Crystal Structure of Glutaredoxin 1 from Francisella tularensis Complexed with Cacodylate
To be Published
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3M2Y
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3M1S
 | | Structure of Ruthenium Half-Sandwich Complex Bound to Glycogen Synthase Kinase 3 | | Descriptor: | Glycogen synthase kinase-3 beta, Ruthenium pyridocarbazole | | Authors: | Atilla-Gokcumen, G.E, Di Costanzo, L, Zimmermann, G, Meggers, E. | | Deposit date: | 2010-03-05 | | Release date: | 2010-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.134 Å) | | Cite: | Structure of anticancer ruthenium half-sandwich complex bound to glycogen synthase kinase 3beta
J.Biol.Inorg.Chem., 16, 2011
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3M3N
 | | Structure of a Longitudinal Actin Dimer Assembled by Tandem W Domains | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Actin, alpha skeletal muscle, ... | | Authors: | Rebowski, G, Namgoong, S, Dominguez, R. | | Deposit date: | 2010-03-09 | | Release date: | 2010-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (7 Å) | | Cite: | Structure of a longitudinal actin dimer assembled by tandem w domains: implications for actin filament nucleation.
J.Mol.Biol., 403, 2010
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6D9R
 | | The substrate-bound crystal structure of HPRT (hypoxanthine phosphoribosyltransferase) | | Descriptor: | 1,2-ETHANEDIOL, 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, 9-DEAZAGUANINE, ... | | Authors: | Satyshur, K.A, Wolak, C, Anderson, B, Dubiel, K, Keck, J.L. | | Deposit date: | 2018-04-30 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Evolution of (p)ppGpp-HPRT regulation through diversification of an allosteric oligomeric interaction.
Elife, 8, 2019
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6QZQ
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