8QRF
 
 | | SARS-CoV-2 delta RBD complexed with XBB-6 and beta-49 Fabs | | Descriptor: | Beta-49 heavy chain, Beta-49 light chain, Spike protein S1, ... | | Authors: | Zhou, D, Ren, J, Stuart, D.I. | | Deposit date: | 2023-10-06 | | Release date: | 2024-05-08 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | A structure-function analysis shows SARS-CoV-2 BA.2.86 balances antibody escape and ACE2 affinity.
Cell Rep Med, 5, 2024
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6CDH
 | | Crystal structure of ferrous form of the Cl-Tyr157 human cysteine dioxygenase with both uncrosslinked and crosslinked cofactor | | Descriptor: | Cysteine dioxygenase type 1, FE (II) ION, GLYCEROL, ... | | Authors: | Liu, A, Li, J, Shin, I. | | Deposit date: | 2018-02-08 | | Release date: | 2018-07-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.821 Å) | | Cite: | Cleavage of a carbon-fluorine bond by an engineered cysteine dioxygenase.
Nat. Chem. Biol., 14, 2018
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2C4P
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2C4W
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6CQ0
 | | TBK1 in Complex with Dimethyl Amino Analog of Amlexanox | | Descriptor: | 2-amino-7-[3-(dimethylamino)propyl]-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid, Serine/threonine-protein kinase TBK1 | | Authors: | Beyett, T.S, Tesmer, J.J.G. | | Deposit date: | 2018-03-14 | | Release date: | 2018-12-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | Design, synthesis, and biological activity of substituted 2-amino-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid derivatives as inhibitors of the inflammatory kinases TBK1 and IKK epsilon for the treatment of obesity.
Bioorg. Med. Chem., 26, 2018
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2BVR
 | | Human thrombin complexed with fragment-based small molecules occupying the S1 pocket | | Descriptor: | 2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PROPIONAMIDE, ALPHA THROMBIN, HIRUDIN VARIANT-2 | | Authors: | Neumann, T, Junker, H.-D, Keil, O, Burkert, K, Ottleben, H, Gamer, J, Sekul, R, Deppe, H, Feurer, A, Tomandl, D, Metz, G. | | Deposit date: | 2005-07-04 | | Release date: | 2006-10-25 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Discovery of Thrombin Inhibitor Fragments from Chemical Microarray Screening
Lett.Drug Des.Discovery, 2, 2005
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2BWI
 | | Atomic Resolution Structure of Nitrite -soaked Achromobacter cycloclastes Cu Nitrite Reductase | | Descriptor: | ACETATE ION, COPPER (II) ION, COPPER-CONTAINING NITRITE REDUCTASE, ... | | Authors: | Antonyuk, S.V, Strange, R.W, Sawers, G, Eady, R.R, Hasnain, S.S. | | Deposit date: | 2005-07-14 | | Release date: | 2005-08-17 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Atomic Resolution Structures of Resting-State, Substrate- and Product-Complexed Cu-Nitrite Reductase Provide Insight Into Catalytic Mechanism
Proc.Natl.Acad.Sci.USA, 102, 2005
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2C0T
 | | Src family kinase Hck with bound inhibitor A-641359 | | Descriptor: | CALCIUM ION, N-(4-{4-AMINO-1-[1-(TETRAHYDRO-2H-PYRAN-4-YL)PIPERIDIN-4-YL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE, TYROSINE-PROTEIN KINASE HCK | | Authors: | Borhani, D.W, Burchat, A, Calderwood, D.J, Hirst, G.C, Li, B, Loew, A. | | Deposit date: | 2005-09-07 | | Release date: | 2006-09-20 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of A-770041, a Src-Family Selective Orally Active Lck Inhibitor that Prevents Organ Allograft Rejection.
Bioorg.Med.Chem.Lett., 16, 2006
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6CDP
 | | Vaccine-elicited HIV-1 neutralizing antibody vFP20.01 in complex with HIV-1 fusion peptide residue 512-519 | | Descriptor: | HIV-1 fusion peptide 512-519, SULFATE ION, vFP20.01 Fab heavy chain, ... | | Authors: | Xu, K, Liu, K, Kwong, P.D. | | Deposit date: | 2018-02-08 | | Release date: | 2018-05-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.456 Å) | | Cite: | Epitope-based vaccine design yields fusion peptide-directed antibodies that neutralize diverse strains of HIV-1.
Nat. Med., 24, 2018
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2BQW
 | | CRYSTAL STRUCTURE OF FACTOR XA IN COMPLEX WITH COMPOUND 45 | | Descriptor: | 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE, CALCIUM ION, COAGULATION FACTOR X, ... | | Authors: | Nazare, M, Will, D.W, Matter, H, Schreuder, H, Ritter, K, Urmann, M, Essrich, M, Bauer, A, Wagner, M, Czech, J, Laux, V, Wehner, V. | | Deposit date: | 2005-04-28 | | Release date: | 2006-04-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Probing the Subpockets of Factor Xa Reveals Two Binding Modes for Inhibitors Based on a 2-Carboxyindole Scaffold: A Study Combining Structure-Activity Relationship and X-Ray Crystallography.
J.Med.Chem., 48, 2005
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2BM3
 | | Structure of the Type II cohesin from Clostridium thermocellum SdbA | | Descriptor: | ISOPROPYL ALCOHOL, SCAFFOLDING DOCKERIN BINDING PROTEIN A | | Authors: | Carvalho, A.L, Gloster, T.M, Pires, V.M.R, Proctor, M.R, Prates, J.A.M, Ferreira, L.M.A, Turkenburg, J.P, Romao, M.J, Davies, G.J, Gilbert, H.J, Fontes, C.M.G.A. | | Deposit date: | 2005-03-09 | | Release date: | 2005-03-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Insights Into the Structural Determinants of Cohesin-Dockerin Specificity Revealed by the Crystal Structure of the Type II Cohesin from Clostridium Thermocellum Sdba.
J.Mol.Biol., 349, 2005
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6CR6
 | | Ternary complex crystal structure of DNA polymerase Beta with a dideoxy terminated primer with CH-CH3, beta, gamma dATP analogue | | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]adenosine, DNA polymerase beta, Downstream Primer Strand, ... | | Authors: | Batra, V.K, Wilson, S.H. | | Deposit date: | 2018-03-16 | | Release date: | 2018-08-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.097 Å) | | Cite: | Mapping Functional Substrate-Enzyme Interactions in the pol beta Active Site through Chemical Biology: Structural Responses to Acidity Modification of Incoming dNTPs.
Biochemistry, 57, 2018
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2BXR
 | | Human Monoamine Oxidase A in complex with Clorgyline, Crystal Form A | | Descriptor: | AMINE OXIDASE [FLAVIN-CONTAINING] A, FLAVIN-ADENINE DINUCLEOTIDE, N-[3-(2,4-DICHLOROPHENOXY)PROPYL]-N-METHYL-N-PROP-2-YNYLAMINE | | Authors: | De Colibus, L, Binda, C, Edmondson, D.E, Mattevi, A. | | Deposit date: | 2005-07-27 | | Release date: | 2005-08-09 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Three-Dimensional Structure of Human Monoamine Oxidase a (Mao A): Relation to the Structures of Rat Mao a and Human Mao B
Proc.Natl.Acad.Sci.USA, 102, 2005
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2BZA
 | | BOVINE PANCREAS BETA-TRYPSIN IN COMPLEX WITH BENZYLAMINE | | Descriptor: | BENZYLAMINE, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Ota, N, Stroupe, C, Ferreira-Da-Silva, J.M.S, Shah, S.S, Mares-Guia, M, Brunger, A.T. | | Deposit date: | 1999-03-16 | | Release date: | 1999-03-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Non-Boltzmann thermodynamic integration (NBTI) for macromolecular systems: relative free energy of binding of trypsin to benzamidine and benzylamine.
Proteins, 37, 1999
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6CF9
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2BRP
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2BSH
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2C04
 | | GMPPCP complex of SRP GTPase Ffh NG Domain at ultra-high resolution | | Descriptor: | CALCIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER, SIGNAL RECOGNITION PARTICLE PROTEIN | | Authors: | Ramirez, U.D, Preininger, A.M, Freymann, D.M. | | Deposit date: | 2005-08-25 | | Release date: | 2007-02-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Nucleotide-Binding Flexibility in Ultrahigh-Resolution Structures of the Srp Gtpase Ffh
Acta Crystallogr.,Sect.D, 64, 2008
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6CFE
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6CFO
 | | HUMAN PYRUVATE DEHYDROGENASE E1 COMPONENT COMPLEX WITH COVALENT TDP ADDUCT ACETYL PHOSPHINATE | | Descriptor: | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1S)-1-hydroxy-1-[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]ethyl}-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium, MAGNESIUM ION, Pyruvate dehydrogenase E1 component subunit alpha, ... | | Authors: | ARJUNAN, P, WHITLEY, M.J, FUREY, W. | | Deposit date: | 2018-02-15 | | Release date: | 2018-07-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Pyruvate dehydrogenase complex deficiency is linked to regulatory loop disorder in the alpha V138M variant of human pyruvate dehydrogenase.
J. Biol. Chem., 293, 2018
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2BWG
 | | Structure of human guanosine monophosphate reductase GMPR1 in complex with GMP | | Descriptor: | GMP REDUCTASE I, GUANOSINE-5'-MONOPHOSPHATE, POTASSIUM ION | | Authors: | Bunkoczi, G, Haroniti, A, Ng, S, von Delft, F, Gileadi, O, Oppermann, U, Arrowsmith, C, Edwards, A, Sundstrom, M. | | Deposit date: | 2005-07-13 | | Release date: | 2005-07-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of Human Guanosine Monophosphate Reductase Gmpr1 in Complex with Gmp
To be Published
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6CGJ
 | | Structure of the HAD domain of effector protein Lem4 (lpg1101) from Legionella pneumophila | | Descriptor: | ACETATE ION, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Beyrakhova, K.A, Xu, C, Cygler, M. | | Deposit date: | 2018-02-20 | | Release date: | 2018-07-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Legionella pneumophilaeffector Lem4 is a membrane-associated protein tyrosine phosphatase.
J. Biol. Chem., 293, 2018
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6CSN
 | | Crystal structure of the designed light-gated anion channel iC++ at pH8.5 | | Descriptor: | CHLORIDE ION, OLEIC ACID, RETINAL, ... | | Authors: | Kato, H.E, Kim, Y, Yamashita, K, Kobilka, B.K, Deisseroth, K. | | Deposit date: | 2018-03-21 | | Release date: | 2018-09-05 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural mechanisms of selectivity and gating in anion channelrhodopsins.
Nature, 561, 2018
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2C5O
 | | Differential Binding Of Inhibitors To Active And Inactive Cdk2 Provides Insights For Drug Design | | Descriptor: | 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-AMINE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2 | | Authors: | Kontopidis, G, McInnes, C, Pandalaneni, S.R, McNae, I, Gibson, D, Mezna, M, Thomas, M, Wood, G, Wang, S, Walkinshaw, M.D, Fischer, P.M. | | Deposit date: | 2005-10-30 | | Release date: | 2006-03-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Differential Binding of Inhibitors to Active and Inactive Cdk2 Provides Insights for Drug Design.
Chem.Biol., 13, 2006
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2C55
 | | Solution Structure of the Human Immunodeficiency Virus Type 1 p6 Protein | | Descriptor: | PROTEIN P6 | | Authors: | Fossen, T, Wray, V, Bruns, K, Rachmat, J, Henklein, P, Tessmer, U, Maczurek, A, Klinger, P, Schubert, U. | | Deposit date: | 2005-10-25 | | Release date: | 2005-11-02 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Solution Structure of the Human Immunodeficiency Virus Type 1 P6 Protein.
J.Biol.Chem., 280, 2005
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