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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6NE1
 | | Designed repeat protein in complex with Fz4 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Frizzled-4, Pfs, ... | | Authors: | Miao, Y, Jude, K.M, Garcia, K.C. | | Deposit date: | 2018-12-15 | | Release date: | 2019-05-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.011 Å) | | Cite: | Receptor subtype discrimination using extensive shape complementary designed interfaces.
Nat.Struct.Mol.Biol., 26, 2019
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5XVS
 | | Crystal structure of UDP-GlcNAc 2-epimerase NeuC complexed with UDP | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GDP/UDP-N,N'-diacetylbacillosamine 2-epimerase (Hydrolyzing), LITHIUM ION, ... | | Authors: | Ko, T.P, Hsieh, T.J, Chen, S.C, Wu, S.C, Guan, H.H, Yang, C.H, Chen, C.J, Chen, Y. | | Deposit date: | 2017-06-28 | | Release date: | 2018-04-11 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.383 Å) | | Cite: | The tetrameric structure of sialic acid-synthesizing UDP-GlcNAc 2-epimerase fromAcinetobacter baumannii: A comparative study with human GNE.
J. Biol. Chem., 293, 2018
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1UQY
 | | Xylanase Xyn10B mutant (E262S) from Cellvibrio mixtus in complex with xylopentaose | | Descriptor: | ENDOXYLANASE, MAGNESIUM ION, beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-alpha-D-xylopyranose, ... | | Authors: | Pell, G, Taylor, E.J, Gloster, T.M, Turkenburg, J.P, Fontes, C.M.G.A, Ferreira, L.M.A, Davies, G.J, Gilbert, H.J. | | Deposit date: | 2003-10-23 | | Release date: | 2003-12-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | The Mechanisms by which Family 10 Glycoside Hydrolases Bind Decorated Substrates
J.Biol.Chem., 279, 2004
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6WEO
 | | IL-22 Signaling Complex with IL-22R1 and IL-10Rbeta | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Saxton, R.A, Jude, K.M, Henneberg, L.T, Garcia, K.C. | | Deposit date: | 2020-04-02 | | Release date: | 2021-04-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The tissue protective functions of interleukin-22 can be decoupled from pro-inflammatory actions through structure-based design.
Immunity, 54, 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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5XP1
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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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6NN5
 | | The structure of human liver pyruvate kinase, hLPYK-W527H | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Pyruvate kinase PKLR | | Authors: | McFarlane, J.S, Ronnebaum, T.A, Meneely, K.M, Fenton, A.W, Lamb, A.L. | | Deposit date: | 2019-01-14 | | Release date: | 2019-06-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.256 Å) | | Cite: | Changes in the allosteric site of human liver pyruvate kinase upon activator binding include the breakage of an intersubunit cation-pi bond.
Acta Crystallogr.,Sect.F, 75, 2019
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1G82
 | | STRUCTURE OF FIBROBLAST GROWTH FACTOR 9 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, FIBROBLAST GROWTH FACTOR 9, ... | | Authors: | Hecht, H.J, Adar, R, Hofmann, B, Bogin, O, Weich, H, Yayon, A. | | Deposit date: | 2000-11-16 | | Release date: | 2001-03-07 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure of fibroblast growth factor 9 shows a symmetric dimer with unique receptor- and heparin-binding interfaces.
Acta Crystallogr.,Sect.D, 57, 2001
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6NG8
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(5-(3-(dimethylamino)propyl)-2,3-difluorophenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{5-[3-(dimethylamino)propyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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2W63
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6NGI
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(4-methylmorpholin-3-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(2,3-difluoro-5-{2-[(3S)-4-methylmorpholin-3-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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5XL1
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3OKO
 | | Crystal structure of S25-39 in complex with Kdo(2.8)Kdo(2.4)Kdo | | Descriptor: | 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid-(2-8)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid-(2-4)-prop-2-en-1-yl 3-deoxy-alpha-D-manno-oct-2-ulopyranosidonic acid, S25-39 Fab (IgG1k) heavy chain, S25-39 Fab (IgG1k) light chain, ... | | Authors: | Blackler, R.J, Evans, S.V. | | Deposit date: | 2010-08-25 | | Release date: | 2011-04-06 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.45 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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7C6D
 | | Crystal structure of E19A mutant chitosanase from Bacillus subtilis MY002 complexed with 6 GlcN. | | Descriptor: | 2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-amino-2-deoxy-beta-D-glucopyranose, Chitosanase | | Authors: | Gou, Y, Liu, Z.C, Xie, T, Wang, G.G. | | Deposit date: | 2020-05-21 | | Release date: | 2021-03-31 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.451 Å) | | Cite: | Structure-based rational design of chitosanase CsnMY002 for high yields of chitobiose.
Colloids Surf B Biointerfaces, 202, 2021
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6X3K
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5XPN
 | | Crystal structure of VDR-LBD complexed with 25RS-(hydroxyphenyl)-25-methoxy-2-methylidene-19,26,27-trinor-1-hydroxyvitamin D3 | | Descriptor: | (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{R})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol, (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{S})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, ... | | Authors: | Kato, A, Itoh, T, Yamamoto, K. | | Deposit date: | 2017-06-03 | | Release date: | 2018-07-11 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Vitamin D Analogues with a p-Hydroxyphenyl Group at the C25 Position: Crystal Structure of Vitamin D Receptor Ligand-Binding Domain Complexed with the Ligand Explains the Mechanism Underlying Full Antagonistic Action
J. Med. Chem., 60, 2017
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3WF2
 | | Crystal structure of human beta-galactosidase in complex with NBT-DGJ | | Descriptor: | (2R,3S,4R,5S)-N-butyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Suzuki, H, Ohto, U, Shimizu, T. | | Deposit date: | 2013-07-16 | | Release date: | 2014-04-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis of pharmacological chaperoning for human beta-galactosidase
to be published
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1UZ0
 | | Carbohydrate binding module (CBM6cm-2) from Cellvibrio mixtus lichenase 5A in complex with Glc-4Glc-3Glc-4Glc | | Descriptor: | CALCIUM ION, CELLULASE B, CHLORIDE ION, ... | | Authors: | Czjzek, M, Pires, V.M.R, Henshaw, J, Prates, J.A.M, Bolam, D, Henrissat, B, Gilbert, H.J. | | Deposit date: | 2004-03-03 | | Release date: | 2004-03-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Crystal Structure of the Family 6 Carbohydrate Binding Module from Cellvibrio Mixtus Endoglucanase 5A in Complex with Oligosaccharides Reveals Two Distinct Binding Sites with Different Ligand Specificities
J.Biol.Chem., 279, 2004
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6NG1
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-fluoro-5-(3-(methylamino)prop-1-yn-1-yl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{3-fluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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1YNQ
 | | aldo-keto reductase AKR11C1 from Bacillus halodurans (holo form) | | Descriptor: | GLYCEROL, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SODIUM ION, ... | | Authors: | Marquardt, T, Kostrewa, D, Winkler, F.K, Li, X.D. | | Deposit date: | 2005-01-25 | | Release date: | 2005-12-06 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | High-resolution Crystal Structure of AKR11C1 from Bacillus halodurans: An NADPH-dependent 4-Hydroxy-2,3-trans-nonenal Reductase
J.Mol.Biol., 354, 2005
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