3ICZ
| Trypanosoma cruzi farnesyl diphosphate synthase homodimer in complex with 1-(2,2-Bis-phosphono-ethyl)-3-butyl-pyridinium and isopentenyl pyrophosphate | Descriptor: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, 3-[(1E)-but-1-en-1-yl]-1-(2,2-diphosphonoethyl)pyridinium, Farnesyl pyrophosphate synthase, ... | Authors: | Amzel, L.M, Huang, C.H, Gabelli, S.B, Oldfield, E. | Deposit date: | 2009-07-19 | Release date: | 2010-02-09 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Binding of nitrogen-containing bisphosphonates (N-BPs) to the Trypanosoma cruzi farnesyl diphosphate synthase homodimer. Proteins, 78, 2010
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3IJO
| Crystal structure of the AMPA subunit GluR2 bound to the allosteric modulator, althiazide | Descriptor: | (3S)-6-chloro-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide, GLUTAMIC ACID, Glutamate receptor 2, ... | Authors: | Ptak, C.P, Ahmed, A.H, Oswald, R.E. | Deposit date: | 2009-08-04 | Release date: | 2009-09-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.003 Å) | Cite: | Probing the allosteric modulator binding site of GluR2 with thiazide derivatives Biochemistry, 48, 2009
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3NJ4
| Fluoro-neplanocin A in Human S-Adenosylhomocysteine Hydrolase | Descriptor: | (4S,5S)-4-(6-amino-9H-purin-9-yl)-3-fluoro-5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one, Adenosylhomocysteinase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Jeong, L.S, Lee, K.M, Hwang, K.Y, Choi, S, Heo, Y.S. | Deposit date: | 2010-06-17 | Release date: | 2011-05-04 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | X-ray crystal structure and binding mode analysis of human S-adenosylhomocysteine hydrolase complexed with novel mechanism-based inhibitors, haloneplanocin A analogues. J.Med.Chem., 54, 2011
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3O9K
| Influenza NA in complex with compound 6 | Descriptor: | 5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-enonic acid, Neuraminidase | Authors: | Russell, R.J, Kerry, P.S. | Deposit date: | 2010-08-04 | Release date: | 2010-12-15 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4945 Å) | Cite: | Novel sialic acid derivatives lock open the 150-loop of an influenza A virus group-1 sialidase. Nat Commun, 1, 2010
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6OBA
| The beta2 adrenergic receptor bound to a negative allosteric modulator | Descriptor: | (2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenoxy)propan-2-ol, 6-bromo-N~2~-phenylquinazoline-2,4-diamine, Beta-2 adrenergic receptor,Lysozyme,Beta-2 adrenergic receptor, ... | Authors: | Liu, X, Stobel, A, Kaindl, J, Dengler, D, ClarK, M, Mahoney, J, Korczynska, M, Matt, R.A, Hubner, H, Xu, X, Stanek, M, Hirata, K, Shoichet, B, Sunahara, R, Gmeiner, R, Kobilka, B.K. | Deposit date: | 2019-03-20 | Release date: | 2020-03-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | An allosteric modulator binds to a conformational hub in the beta2adrenergic receptor. Nat.Chem.Biol., 16, 2020
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3O9J
| Influenza NA in complex with compound 5 | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose, 5-acetamido-2,6-anhydro-3,5-dideoxy-3-prop-2-en-1-yl-D-glycero-D-galacto-non-2-enonic acid, CALCIUM ION, ... | Authors: | Russell, R.J, Kerry, P.S. | Deposit date: | 2010-08-04 | Release date: | 2010-12-15 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.0002 Å) | Cite: | Novel sialic acid derivatives lock open the 150-loop of an influenza A virus group-1 sialidase. Nat Commun, 1, 2010
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3IR5
| Crystal structure of NarGHI mutant NarG-H49C | Descriptor: | (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE, FE3-S4 CLUSTER, IRON/SULFUR CLUSTER, ... | Authors: | Bertero, M.G, Rothery, R.A, Weiner, J.H, Strynadka, N.C.J. | Deposit date: | 2009-08-21 | Release date: | 2010-01-05 | Last modified: | 2021-10-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Protein crystallography reveals a role for the FS0 cluster of Escherichia coli nitrate reductase A (NarGHI) in enzyme maturation. J.Biol.Chem., 285, 2010
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6ODB
| Crystal structure of HDAC8 in complex with compound 3 | Descriptor: | GLYCEROL, Histone deacetylase 8, N-{2-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxybenzamide, ... | Authors: | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | Deposit date: | 2019-03-26 | Release date: | 2020-04-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors To Be Published
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3OPP
| ESBL R164S mutant of SHV-1 beta-lactamase complexed with SA2-13 | Descriptor: | (3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE, Beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE | Authors: | Sampson, J.M, van den Akker, F. | Deposit date: | 2010-09-01 | Release date: | 2011-07-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Ligand-dependent disorder of the Omega loop observed in extended-spectrum SHV-type beta-lactamase. Antimicrob.Agents Chemother., 55, 2011
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6OHT
| Structure of EBP and U18666A | Descriptor: | 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase, 3beta-(2-Diethylaminoethoxy)androst-5-en-17-one | Authors: | Long, T, Li, X. | Deposit date: | 2019-04-06 | Release date: | 2019-06-19 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural basis for human sterol isomerase in cholesterol biosynthesis and multidrug recognition. Nat Commun, 10, 2019
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3OQU
| Crystal structure of native abscisic acid receptor PYL9 with ABA | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, Abscisic acid receptor PYL9 | Authors: | Zhang, X, Zhang, Q, Chen, Z. | Deposit date: | 2010-09-04 | Release date: | 2011-09-14 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Structural Insights into the Abscisic Acid Stereospecificity by the ABA Receptors PYR/PYL/RCAR Plos One, 8, 2013
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6OOB
| Human CYP3A4 bound to a suicide substrate | Descriptor: | 4-{[(2Z,6S)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I.F. | Deposit date: | 2019-04-22 | Release date: | 2019-09-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.202 Å) | Cite: | Structural Insights into the Interaction of Cytochrome P450 3A4 with Suicide Substrates: Mibefradil, Azamulin and 6',7'-Dihydroxybergamottin. Int J Mol Sci, 20, 2019
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6OWE
| Enoyl-CoA carboxylases/reductases in complex with ethylmalonyl CoA | Descriptor: | 5'-O-[(S)-{[(S)-[(3R)-4-({(1E)-3-[(2-{[(2S)-2-carboxybutanoyl]sulfanyl}ethyl)amino]-3-oxoprop-1-en-1-yl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate), Crotonyl-CoA carboxylase/reductase, IMIDAZOLE, ... | Authors: | DeMirci, H. | Deposit date: | 2019-05-09 | Release date: | 2019-06-26 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Four amino acids define the CO2binding pocket of enoyl-CoA carboxylases/reductases. Proc.Natl.Acad.Sci.USA, 116, 2019
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3HKY
| HCV NS5B polymerase genotype 1b in complex with 1,5 benzodiazepine 6 | Descriptor: | (11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide, CHLORIDE ION, RNA-directed RNA polymerase, ... | Authors: | Nyanguile, O, De Bondt, H.L. | Deposit date: | 2009-05-26 | Release date: | 2010-05-26 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 1a/1b subtype profiling of nonnucleoside polymerase inhibitors of hepatitis C virus J.Virol., 84, 2010
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3HKW
| HCV NS5B genotype 1a in complex with 1,5 benzodiazepine inhibitor 6 | Descriptor: | (11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide, GLYCEROL, NS5B RNA-dependent RNA polymerase, ... | Authors: | Nyanguile, O, De Bondt, H.L. | Deposit date: | 2009-05-26 | Release date: | 2010-05-26 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | 1a/1b subtype profiling of nonnucleoside polymerase inhibitors of hepatitis C virus J.Virol., 84, 2010
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6OLX
| Hsp90-alpha S52A bound to PU-11-trans | Descriptor: | 9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine, Heat shock protein HSP 90-alpha | Authors: | Gewirth, D.T, Huck, J.D. | Deposit date: | 2019-04-17 | Release date: | 2019-07-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.43760586 Å) | Cite: | Structures of Hsp90 alpha and Hsp90 beta bound to a purine-scaffold inhibitor reveal an exploitable residue for drug selectivity. Proteins, 87, 2019
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6OMU
| Structure of human Bruton's Tyrosine Kinase in complex with Evobrutinib | Descriptor: | 1-[4-({[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino}methyl)piperidin-1-yl]prop-2-en-1-one, CHLORIDE ION, Tyrosine-protein kinase BTK | Authors: | Mochalkin, I, Gardberg, A.S. | Deposit date: | 2019-04-19 | Release date: | 2019-08-14 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Discovery of Evobrutinib: An Oral, Potent, and Highly Selective, Covalent Bruton's Tyrosine Kinase (BTK) Inhibitor for the Treatment of Immunological Diseases. J.Med.Chem., 62, 2019
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6OWC
| Mutant estrogen receptor alpha (ERa) Y537S covalently bound to H3B-6545. | Descriptor: | (2Z)-N,N-dimethyl-4-{[2-({5-[(1Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-en-1-yl]pyridin-2-yl}oxy)ethyl]amino}but-2-enamide, 1,2-ETHANEDIOL, Estrogen receptor | Authors: | Larsen, N.A. | Deposit date: | 2019-05-09 | Release date: | 2019-06-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Mutant estrogen receptor alpha (ERa) Y537S covalently bound to H3B-6545. To Be Published
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3HYE
| Crystal structure of 20S proteasome in complex with hydroxylated salinosporamide | Descriptor: | (2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carbaldehyde, Proteasome component C1, Proteasome component C11, ... | Authors: | Groll, M, Arthur, K.A.M, Macherla, V.R, Manam, R.R, Potts, B.C. | Deposit date: | 2009-06-22 | Release date: | 2009-09-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Snapshots of the fluorosalinosporamide/20S complex offer mechanistic insights for fine tuning proteasome inhibition J.Med.Chem., 52, 2009
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6OAR
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6OAT
| Structure of the Ganjam virus OTU bound to sheep ISG15 | Descriptor: | Interferon stimulated gene 17, RNA-dependent RNA polymerase, prop-2-en-1-amine | Authors: | Dzimianski, J.V, Williams, I.L, Pegan, S.D. | Deposit date: | 2019-03-18 | Release date: | 2020-01-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.17 Å) | Cite: | Determining the molecular drivers of species-specific interferon-stimulated gene product 15 interactions with nairovirus ovarian tumor domain proteases. Plos One, 14, 2019
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3IR7
| Crystal structure of NarGHI mutant NarG-R94S | Descriptor: | (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE, FE3-S4 CLUSTER, IRON/SULFUR CLUSTER, ... | Authors: | Bertero, M.G, Rothery, R.A, Weiner, J.H, Strynadka, N.C.J. | Deposit date: | 2009-08-21 | Release date: | 2010-01-05 | Last modified: | 2021-10-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Protein crystallography reveals a role for the FS0 cluster of Escherichia coli nitrate reductase A (NarGHI) in enzyme maturation. J.Biol.Chem., 285, 2010
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3IWW
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3OKE
| Crystal structure of S25-39 in complex with Ko | Descriptor: | S25-39 Fab (IgG1k) heavy chain, S25-39 Fab (IgG1k) light chain, ZINC ION, ... | Authors: | Blackler, R.J, Evans, S.V. | Deposit date: | 2010-08-24 | Release date: | 2011-04-06 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A Common NH53K Mutation in the Combining Site of Antibodies Raised against Chlamydial LPS Glycoconjugates Significantly Increases Avidity. Biochemistry, 50, 2011
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3IF7
| Structure of Calmodulin complexed with its first endogenous inhibitor, sphingosylphosphorylcholine | Descriptor: | 2-{[(R)-{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}(hydroxy)phosphoryl]oxy}-N,N,N-trimethylethanaminium, CALCIUM ION, Calmodulin | Authors: | Kovacs, E, Harmat, V, Toth, J, Vertessy, B.G, Modos, K, Kardos, J, Liliom, K. | Deposit date: | 2009-07-24 | Release date: | 2010-06-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure and mechanism of calmodulin binding to a signaling sphingolipid reveal new aspects of lipid-protein interactions Faseb J., 24, 2010
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