5UD0
 
 | | Class II fructose-1,6-bisphosphate aldolase E149A variant of Helicobacter pylori with cleavage products | | Descriptor: | 1,3-DIHYDROXYACETONEPHOSPHATE, CALCIUM ION, Fructose-bisphosphate aldolase, ... | | Authors: | Jacques, B, Sygusch, J. | | Deposit date: | 2016-12-23 | | Release date: | 2018-04-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.647 Å) | | Cite: | Active site remodeling during the catalytic cycle in metal-dependent fructose-1,6-bisphosphate aldolases.
J. Biol. Chem., 293, 2018
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8CZZ
 | | Cryo-EM structure of T/F100 SOSIP.664 HIV-1 Env trimer with LMHS mutations in complex with Temsavir, 8ANC195, and 10-1074 | | Descriptor: | 1-[4-(benzenecarbonyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Chen, Y, Pozharski, E, Tolbert, W, Pazgier, M. | | Deposit date: | 2022-05-25 | | Release date: | 2023-05-31 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.14 Å) | | Cite: | Structure-function analyses reveal key molecular determinants of HIV-1 CRF01_AE resistance to the entry inhibitor temsavir.
Nat Commun, 14, 2023
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3L7C
 | | Crystal Structure of Glycogen Phosphorylase DK4 complex | | Descriptor: | 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione, Glycogen phosphorylase, muscle form | | Authors: | Tsirkone, V.G, Lamprakis, C, Hayes, J.M, Skamnaki, V, Drakou, C, Zographos, S.E, Leonidas, D.D. | | Deposit date: | 2009-12-28 | | Release date: | 2010-10-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | 1-(3-Deoxy-3-fluoro-beta-d-glucopyranosyl) pyrimidine derivatives as inhibitors of glycogen phosphorylase b: Kinetic, crystallographic and modelling studies.
Bioorg.Med.Chem., 18, 2010
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7WJF
 | | Crystal structure of Lactococcus lactis subsp. cremoris GH31 alpha-1,3-glucosidase mutant D394A in complex with kojibiose | | Descriptor: | 1,2-ETHANEDIOL, Alpha-xylosidase, alpha-D-glucopyranose-(1-2)-alpha-D-glucopyranose | | Authors: | Ikegaya, M, Miyazaki, T. | | Deposit date: | 2022-01-06 | | Release date: | 2022-03-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis of the strict specificity of a bacterial GH31 alpha-1,3-glucosidase for nigerooligosaccharides.
J.Biol.Chem., 298, 2022
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7WJC
 | | Crystal structure of Lactococcus lactis subsp. cremoris GH31 alpha-1,3-glucosidase mutant D394A in complex with nigerose | | Descriptor: | 1,2-ETHANEDIOL, Alpha-xylosidase, alpha-D-glucopyranose-(1-3)-alpha-D-glucopyranose | | Authors: | Ikegaya, M, Miyazaki, T. | | Deposit date: | 2022-01-06 | | Release date: | 2022-03-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural basis of the strict specificity of a bacterial GH31 alpha-1,3-glucosidase for nigerooligosaccharides.
J.Biol.Chem., 298, 2022
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2V2A
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2Y1G
 | | X-ray structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase, DXR, Rv2870c, from Mycobacterium tuberculosis, in complex with a 3,4- dichlorophenyl-substituted FR900098 analogue and manganese. | | Descriptor: | 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE, 3-(N-HYDROXYACETAMIDO)-1-(3,4-DICHLOROPHENYL)PROPYLPHOSPHONIC ACID, MANGANESE (II) ION, ... | | Authors: | Henriksson, L.M, Larsson, A.M.S, Bergfors, T, Bjorkelid, C, Unge, T, Mowbray, S.L, Jones, T.A. | | Deposit date: | 2010-12-08 | | Release date: | 2011-06-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design, Synthesis and X-Ray Crystallographic Studies of Alpha-Aryl Substituted Fosmidomycin Analogues as Inhibitors of Mycobacterium Tuberculosis 1-Deoxy-D-Xylulose-5-Phosphate Reductoisomerase
J.Med.Chem, 54, 2011
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5UV5
 | | Crystal Structure of a 2-Hydroxyisoquinoline-1,3-dione RNase H Active Site Inhibitor with Multiple Binding Modes to HIV Reverse Transcriptase | | Descriptor: | 7-(furan-2-yl)-2-hydroxyisoquinoline-1,3(2H,4H)-dione, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Kirby, K.A, Sarafianos, S.G. | | Deposit date: | 2017-02-19 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | A 2-Hydroxyisoquinoline-1,3-Dione Active-Site RNase H Inhibitor Binds in Multiple Modes to HIV-1 Reverse Transcriptase.
Antimicrob. Agents Chemother., 61, 2017
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3GAY
 | | Structure of Giardia fructose-1,6-biphosphate aldolase in complex with tagatose-1,6-biphosphate | | Descriptor: | 1,6-di-O-phosphono-D-tagatose, Fructose-bisphosphate aldolase, ZINC ION | | Authors: | Galkin, A, Herzberg, O. | | Deposit date: | 2009-02-18 | | Release date: | 2009-03-31 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural insights into the substrate binding and stereoselectivity of giardia fructose-1,6-bisphosphate aldolase.
Biochemistry, 48, 2009
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4G0R
 | | Structural characterization of H-1 Parvovirus: comparison of infectious virions to replication defective particles | | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE, CHLORIDE ION, ... | | Authors: | Halder, S, Agbandje-McKenna, M, Nam, H.-J, Govindasamy, L, Vogel, M, Dinsart, C, Salome, N, McKenna, R. | | Deposit date: | 2012-07-09 | | Release date: | 2013-02-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural characterization of h-1 parvovirus: comparison of infectious virions to empty capsids.
J.Virol., 87, 2013
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1I2Z
 | | E. COLI ENOYL REDUCTASE IN COMPLEX WITH NAD AND BRL-12654 | | Descriptor: | 4-(2-THIENYL)-1-(4-METHYLBENZYL)-1H-IMIDAZOLE, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Heerding, D.A, Miller, W.H, Payne, D.J, Janson, C.A, Qiu, X. | | Deposit date: | 2001-02-12 | | Release date: | 2002-02-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | 1,4-Disubstituted imidazoles are potential antibacterial agents functioning as inhibitors of enoyl acyl carrier protein
reductase (FabI).
Bioorg.Med.Chem.Lett., 11, 2001
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4RWY
 | | Crystal structure of VH1-46 germline-derived CD4-binding site-directed antibody 8ANC131 in complex with HIV-1 clade B YU2 gp120 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Acharya, P, Luongo, T.S, Kwong, P.D. | | Deposit date: | 2014-12-08 | | Release date: | 2015-07-01 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.128 Å) | | Cite: | Structural Repertoire of HIV-1-Neutralizing Antibodies Targeting the CD4 Supersite in 14 Donors.
Cell(Cambridge,Mass.), 161, 2015
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6B3H
 | | Crystal Structure of HIV Protease complexed with N-(2-(2-((6R,9S)-2,2-dioxido-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl)-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide | | Descriptor: | CHLORIDE ION, HIV-1 Protease, N-(2-{2-[(6R,9S)-2,2-dioxo-2lambda~6~-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl}-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide | | Authors: | Su, H.P. | | Deposit date: | 2017-09-21 | | Release date: | 2018-01-03 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Design and Synthesis of Piperazine Sulfonamide Cores Leading to Highly Potent HIV-1 Protease Inhibitors.
ACS Med Chem Lett, 8, 2017
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4O0X
 | | Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors | | Descriptor: | 1-{[1-(4-amino-1,3,5-triazin-2-yl)-2-methyl-1H-benzimidazol-6-yl]ethynyl}cyclohexanol, Serine/threonine-protein kinase PAK 4 | | Authors: | Rouge, L, Tam, C, Wang, W. | | Deposit date: | 2013-12-14 | | Release date: | 2014-02-12 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.483 Å) | | Cite: | Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors.
J.Med.Chem., 57, 2014
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7JR6
 | | H-PDGS complexed with a 2-phenylimidazo[1,2-a]pyridine-6-carboxamide inhibitors | | Descriptor: | 1-(3-fluorophenyl)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase, ... | | Authors: | Nolte, R.T, Somers, D.O, Gampe, R.T. | | Deposit date: | 2020-08-11 | | Release date: | 2021-05-26 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | A knowledge-based, structural-aided discovery of a novel class of 2-phenylimidazo[1,2-a]pyridine-6-carboxamide H-PGDS inhibitors.
Bioorg.Med.Chem.Lett., 47, 2021
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4FWB
 | | Structure of Rhodococcus rhodochrous haloalkane dehalogenase mutant DhaA31 in complex with 1, 2, 3 - trichloropropane | | Descriptor: | 1,2,3-trichloropropane, CHLORIDE ION, Haloalkane dehalogenase | | Authors: | Lahoda, M, Stsiapanava, A, Mesters, J, Kuta Smatanova, I. | | Deposit date: | 2012-06-30 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Crystallographic analysis of 1,2,3-trichloropropane biodegradation by the haloalkane dehalogenase DhaA31.
Acta Crystallogr.,Sect.D, 70, 2014
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4U1I
 | | HLA class I micropolymorphisms determine peptide-HLA landscape and dictate differential HIV-1 escape through identical epitopes | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, GAG protein, ... | | Authors: | Rizkallah, P.J, Cole, D.K, Fuller, A, Sewell, A.K. | | Deposit date: | 2014-07-15 | | Release date: | 2015-04-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | A molecular switch in immunodominant HIV-1-specific CD8 T-cell epitopes shapes differential HLA-restricted escape.
Retrovirology, 12, 2015
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5UCK
 | | Class II fructose-1,6-bisphosphate aldolase of Helicobacter pylori with cleavage products | | Descriptor: | 1,3-DIHYDROXYACETONEPHOSPHATE, Fructose-bisphosphate aldolase, GLYCERALDEHYDE-3-PHOSPHATE, ... | | Authors: | Jacques, B, Sygusch, J. | | Deposit date: | 2016-12-22 | | Release date: | 2018-04-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.782 Å) | | Cite: | Active site remodeling during the catalytic cycle in metal-dependent fructose-1,6-bisphosphate aldolases.
J. Biol. Chem., 293, 2018
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6ALD
 | | RABBIT MUSCLE ALDOLASE A/FRUCTOSE-1,6-BISPHOSPHATE COMPLEX | | Descriptor: | 1,6-FRUCTOSE DIPHOSPHATE (LINEAR FORM), FRUCTOSE-1,6-BIS(PHOSPHATE) ALDOLASE | | Authors: | Choi, K.H, Mazurkie, A.S, Morris, A.J, Utheza, D, Tolan, D.R, Allen, K.N. | | Deposit date: | 1998-12-23 | | Release date: | 2000-01-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of a fructose-1,6-bis(phosphate) aldolase liganded to its natural substrate in a cleavage-defective mutant at 2.3 A(,).
Biochemistry, 38, 1999
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5UCZ
 | | Class II fructose-1,6-bisphosphate aldolase E149A variant of Helicobacter pylori with DHAP | | Descriptor: | 1,3-DIHYDROXYACETONEPHOSPHATE, Fructose-bisphosphate aldolase, SODIUM ION, ... | | Authors: | Jacques, B, Sygusch, J. | | Deposit date: | 2016-12-23 | | Release date: | 2018-04-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Active site remodeling during the catalytic cycle in metal-dependent fructose-1,6-bisphosphate aldolases.
J. Biol. Chem., 293, 2018
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5UD2
 | | Class II fructose-1,6-bisphosphate aldolase H180Q variant of Helicobacter pylori with DHAP | | Descriptor: | 1,3-DIHYDROXYACETONEPHOSPHATE, Fructose-bisphosphate aldolase, SODIUM ION, ... | | Authors: | Jacques, B, Sygusch, J. | | Deposit date: | 2016-12-23 | | Release date: | 2018-04-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.775 Å) | | Cite: | Active site remodeling during the catalytic cycle in metal-dependent fructose-1,6-bisphosphate aldolases.
J. Biol. Chem., 293, 2018
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7KA1
 | | 1.60 Angstrom resolution crystal structure of the beta-Q114A mutant Tryptophan Synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the alpha-site, aminoacrylate at the beta site, and cesium ion at the metal coordination site | | Descriptor: | 1,2-ETHANEDIOL, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, ... | | Authors: | Hilario, E, Dunn, M.F, Mueller, L.J. | | Deposit date: | 2020-09-29 | | Release date: | 2021-09-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | 1.60 Angstrom resolution crystal structure of the beta-Q114A mutant Tryptophan Synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the alpha-site, aminoacrylate at the beta site, and cesium ion at the metal coordination site.
To be Published
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1KQP
 | | NH3-DEPENDENT NAD+ SYNTHETASE FROM BACILLUS SUBTILIS AT 1 A RESOLUTION | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, NH(3)-dependent NAD(+) synthetase, ... | | Authors: | Symersky, J, Devedjiev, Y, Moore, K, Brouillette, C, DeLucas, L. | | Deposit date: | 2002-01-07 | | Release date: | 2002-06-28 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | NH3-dependent NAD+ synthetase from Bacillus subtilis at 1 A resolution.
Acta Crystallogr.,Sect.D, 58, 2002
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4PUO
 | | Crystal structure of HIV-1 reverse transcriptase in complex with RNA/DNA and Nevirapine | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, 5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*G)-3', 5'-R(P*AP*UP*GP*GP*UP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*UP*GP*UP*G)-3', ... | | Authors: | Das, K, Martinez, S.E, Arnold, E. | | Deposit date: | 2014-03-13 | | Release date: | 2014-06-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.901 Å) | | Cite: | Structures of HIV-1 RT-RNA/DNA ternary complexes with dATP and nevirapine reveal conformational flexibility of RNA/DNA: insights into requirements for RNase H cleavage.
Nucleic Acids Res., 42, 2014
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4EQJ
 | | Crystal Structure of inactive single chain variant of HIV-1 Protease in Complex with the substrate RT-RH | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, protease, ... | | Authors: | Schiffer, C.A, Mittal, S. | | Deposit date: | 2012-04-19 | | Release date: | 2012-06-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural, kinetic, and thermodynamic studies of specificity designed HIV-1 protease.
Protein Sci., 21, 2012
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