7OZ2
| Crystal structure of HIV-1 reverse transcriptase with a double stranded DNA showing a transient P-pocket | Descriptor: | CADMIUM ION, DNA (28-MER), DNA (5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*G)-3'), ... | Authors: | Martinez, S.E, Singh, A.K, Das, K. | Deposit date: | 2021-06-25 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Sliding of HIV-1 reverse transcriptase over DNA creates a transient P pocket - targeting P-pocket by fragment screening. Nat Commun, 12, 2021
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7OTZ
| HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-259 | Descriptor: | (S)-2-(2-(6-amino-9H-purin-9-yl)ethoxy)-3-phosphonopropanoic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | Deposit date: | 2021-06-10 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design. Eur.J.Med.Chem., 225, 2021
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7P6M
| Hydrogenated refolded hen egg-white lysozyme | Descriptor: | ACETATE ION, Lysozyme C, NITRATE ION | Authors: | Ramos, J, Laux, V, Haertlein, M, Forsyth, V.T, Mossou, E, Larsen, S, Langkilde, A.E. | Deposit date: | 2021-07-16 | Release date: | 2021-12-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (0.89 Å) | Cite: | The impact of folding modes and deuteration on the atomic resolution structure of hen egg-white lysozyme. Acta Crystallogr D Struct Biol, 77, 2021
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7OUK
| BDM88855 inhibitor bound to the transmembrane domain of AcrB | Descriptor: | (2S)-3-hydroxypropane-1,2-diyl didecanoate, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, 1,2-ETHANEDIOL, ... | Authors: | Tam, H.K, Foong, W.E, Pos, K.M. | Deposit date: | 2021-06-12 | Release date: | 2021-12-29 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Pyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps. Nat Commun, 13, 2022
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1AXW
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7P1P
| Crystal structure of human acetylcholinesterase in complex with (E)-3-hydroxy-6-(3-(4-(4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)butyl)-1H-1,2,3-triazol-1-yl)propyl)picolinaldehyde oxime | Descriptor: | (2R,3R,4S,5S,6R)-2-[4-[1-[3-[6-[(Z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]propyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | Authors: | Ophelie, D.S, Jose, D, Florian, N. | Deposit date: | 2021-07-02 | Release date: | 2021-12-29 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.03 Å) | Cite: | A New Class of Bi- and Trifunctional Sugar Oximes as Antidotes against Organophosphorus Poisoning. J.Med.Chem., 65, 2022
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7OUL
| BDM88832 inhibitor bound to the transmembrane domain of AcrB-R971A | Descriptor: | (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, 1,2-ETHANEDIOL, 1-(3-chloranyl-5-iodanyl-pyridin-2-yl)piperazine, ... | Authors: | Tam, H.K, Foong, W.E, Pos, K.M. | Deposit date: | 2021-06-12 | Release date: | 2021-12-29 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Pyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps. Nat Commun, 13, 2022
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7OUM
| BDM88855 inhibitor bound to the transmembrane domain of AcrB-R971A | Descriptor: | (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, 1,2-ETHANEDIOL, 3-chloranyl-2-piperazin-1-yl-quinoline, ... | Authors: | Tam, H.K, Foong, W.E, Pos, K.M. | Deposit date: | 2021-06-12 | Release date: | 2021-12-29 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Pyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps. Nat Commun, 13, 2022
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7OS0
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6PX5
| CRYSTAL STRUCTURE OF HUMAN MEIZOTHROMBIN DESF1 MUTANT S195A bound with PPACK | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, Prothrombin, ... | Authors: | Pelc, L.A, Koester, S.K, Chen, Z, Gistover, N, Di Cera, E. | Deposit date: | 2019-07-24 | Release date: | 2019-09-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Residues W215, E217 and E192 control the allosteric E*-E equilibrium of thrombin. Sci Rep, 9, 2019
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6PSM
| Crystal structure of PsS1_19B C77S in complex with kappa-neocarrabiose | Descriptor: | 1,2-ETHANEDIOL, 3,6-anhydro-D-galactose, 4-O-sulfo-beta-D-galactopyranose, ... | Authors: | Hettle, A.G, Boraston, A.B. | Deposit date: | 2019-07-12 | Release date: | 2019-09-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Insights into the kappa / iota-carrageenan metabolism pathway of some marinePseudoalteromonasspecies. Commun Biol, 2, 2019
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6PT9
| Crystal structure of PsS1_NC C84S in complex with k-neocarrabiose | Descriptor: | 1,2-ETHANEDIOL, 3,6-anhydro-D-galactose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Hettle, A.G, Boraston, A.B. | Deposit date: | 2019-07-15 | Release date: | 2019-09-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Insights into the kappa / iota-carrageenan metabolism pathway of some marinePseudoalteromonasspecies. Commun Biol, 2, 2019
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6YX5
| Structure of DrrA from Legionella pneumophilia in complex with human Rab8a | Descriptor: | MAGNESIUM ION, Multifunctional virulence effector protein DrrA, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | Authors: | Schneider, S, Du, J, von Wrisberg, M.K, Lang, K, Itzen, A. | Deposit date: | 2020-04-30 | Release date: | 2020-12-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Rab1-AMPylation by Legionella DrrA is allosterically activated by Rab1. Nat Commun, 12, 2021
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7OFZ
| Nontypeable Haemophillus influenzae SapA in complex with double stranded RNA | Descriptor: | ABC-type transport system, periplasmic component, involved in antimicrobial peptide resistance, ... | Authors: | Lukacik, P, Owen, C.D, Nettleship, J.E, Bird, L.E, Owens, R.J, Walsh, M.A. | Deposit date: | 2021-05-05 | Release date: | 2021-10-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | The structure of nontypeable Haemophilus influenzae SapA in a closed conformation reveals a constricted ligand-binding cavity and a novel RNA binding motif. Plos One, 16, 2021
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3I0G
| Crystal structure of GTB C80S/C196S + DA + UDP-Gal | Descriptor: | ABO glycosyltransferase, MANGANESE (II) ION, URIDINE-5'-DIPHOSPHATE, ... | Authors: | Schuman, B, Persson, M, Landry, R.C, Polakowski, R, Weadge, J.T, Seto, N.O.L, Borisova, S, Palcic, M.M, Evans, S.V. | Deposit date: | 2009-06-25 | Release date: | 2010-08-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Cysteine-to-serine mutants dramatically reorder the active site of human ABO(H) blood group B glycosyltransferase without affecting activity: structural insights into cooperative substrate binding J.Mol.Biol., 402, 2010
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7OFW
| Nontypeable Haemophillus influenzae SapA in complex with heme | Descriptor: | ABC-type transport system, periplasmic component, involved in antimicrobial peptide resistance, ... | Authors: | Lukacik, P, Owen, C.D, Nettleship, J.E, Bird, L.E, Owens, R.J, Walsh, M.A. | Deposit date: | 2021-05-05 | Release date: | 2021-10-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | The structure of nontypeable Haemophilus influenzae SapA in a closed conformation reveals a constricted ligand-binding cavity and a novel RNA binding motif. Plos One, 16, 2021
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6XUN
| Ab 5b1 bound to CA19-9 | Descriptor: | GLYCEROL, Heavy chain, Light chain, ... | Authors: | Diskin, R, Borenstein-Katz, A. | Deposit date: | 2020-01-20 | Release date: | 2021-02-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Biomolecular Recognition of the Glycan Neoantigen CA19-9 by Distinct Antibodies. J.Mol.Biol., 433, 2021
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8T4Z
| T-cell receptor and lipid complex structure | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d1, Beta-2-microglobulin, ... | Authors: | Praveena, T, Rossjohn, J. | Deposit date: | 2023-06-12 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2.691 Å) | Cite: | T-cell receptor and lipid complex structure To be published
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6XR0
| Crystal Structure of Human Melanotransferrin in complex with SC57.32 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BICARBONATE ION, ... | Authors: | Hayashi, K, Longenecker, K.L, Vivona, S. | Deposit date: | 2020-07-10 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.064 Å) | Cite: | Complex of human Melanotransferrin and SC57.32 Fab fragment reveals novel interdomain arrangement with ferric N-lobe and open C-lobe. Sci Rep, 11, 2021
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6X91
| Crystal structure of MBP-fused human APOBEC1 | Descriptor: | CACODYLATE ION, Maltodextrin-binding protein, C->U-editing enzyme APOBEC-1 chimera, ... | Authors: | Wolfe, A.D, Li, S.-X, Chen, X.S. | Deposit date: | 2020-06-02 | Release date: | 2020-12-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.51 Å) | Cite: | The structure of APOBEC1 and insights into its RNA and DNA substrate selectivity. NAR Cancer, 2, 2020
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3HS6
| X-ray crystal structure of eicosapentaenoic acid bound to the cyclooxygenase channel of cyclooxygenase-2 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Vecchio, A.J, Simmons, D.M, Malkowski, M.G. | Deposit date: | 2009-06-10 | Release date: | 2010-05-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural basis of fatty acid substrate binding to cyclooxygenase-2. J.Biol.Chem., 285, 2010
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6QBG
| Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 14 | Descriptor: | (3~{S},7~{S},8~{S})-8-(naphthalen-2-ylmethyl)-7-oxidanyl-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Brynda, J, Houstecka, R, Majer, P, Mares, M. | Deposit date: | 2018-12-21 | Release date: | 2020-01-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Biomimetic Macrocyclic Inhibitors of Human Cathepsin D: Structure-Activity Relationship and Binding Mode Analysis. J.Med.Chem., 63, 2020
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7OH5
| Cryo-EM structure of Drs2p-Cdc50p in the E1-AlFx-ADP state | Descriptor: | (2R)-1-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Timcenko, M, Dieudonne, T, Montigny, C, Boesen, T, Lyons, J.A, Lenoir, G, Nissen, P. | Deposit date: | 2021-05-09 | Release date: | 2021-06-09 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural basis of substrate-independent phosphorylation in a P4-ATPase lipid flippase J.Mol.Biol., 2021
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3HS5
| X-ray crystal structure of arachidonic acid bound to the cyclooxygenase channel of cyclooxygenase-2 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Vecchio, A.J, Simmons, D.M, Malkowski, M.G. | Deposit date: | 2009-06-10 | Release date: | 2010-05-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis of fatty acid substrate binding to cyclooxygenase-2. J.Biol.Chem., 285, 2010
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6FSI
| Crystal structure of semiquinone Flavodoxin 1 from Bacillus cereus (1.32 A resolution) | Descriptor: | FLAVIN MONONUCLEOTIDE, Flavodoxin, SULFATE ION, ... | Authors: | Gudim, I, Lofstad, M, Hersleth, H.-P. | Deposit date: | 2018-02-19 | Release date: | 2018-07-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | High-resolution crystal structures reveal a mixture of conformers of the Gly61-Asp62 peptide bond in an oxidized flavodoxin from Bacillus cereus. Protein Sci., 27, 2018
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