8GJT
 
 | | Crystal Structure of HIV-1 LM/HT Clade A/E CRF01 GP120 Core in Complex with TFH-I-116-D1 | | Descriptor: | (3S)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tolbert, W.D, Nguyen, D.N, Pazgier, M. | | Deposit date: | 2023-03-16 | | Release date: | 2023-06-07 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Piperidine CD4-Mimetic Compounds Expose Vulnerable Env Epitopes Sensitizing HIV-1-Infected Cells to ADCC.
Viruses, 15, 2023
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6USW
 | | CRYSTAL STRUCTURE OF HIV-1 LM/HS CLADE A/E CRF01 GP120 CORE IN COMPLEX WITH (S)-MCG-IV-210 | | Descriptor: | (3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tolbert, W.D, Sherburn, R, Pazgier, M. | | Deposit date: | 2019-10-28 | | Release date: | 2020-10-07 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The HIV-1 Env gp120 Inner Domain Shapes the Phe43 Cavity and the CD4 Binding Site.
Mbio, 11, 2020
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8GD0
 | | Crystal Structure of HIV-1 LM/HT Clade A/E CRF01 GP120 Core in Complex with TFH-I-070-A6 | | Descriptor: | (3S)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tolbert, W.D, Nguyen, D.N, Pazgier, M. | | Deposit date: | 2023-03-03 | | Release date: | 2023-06-07 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Piperidine CD4-Mimetic Compounds Expose Vulnerable Env Epitopes Sensitizing HIV-1-Infected Cells to ADCC.
Viruses, 15, 2023
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8GD1
 | | Crystal Structure of HIV-1 LM/HT Clade A/E CRF01 GP120 Core in Complex with ZXC-I-092 | | Descriptor: | (3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tolbert, W.D, Nguyen, D.N, Pazgier, M. | | Deposit date: | 2023-03-03 | | Release date: | 2023-06-07 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Piperidine CD4-Mimetic Compounds Expose Vulnerable Env Epitopes Sensitizing HIV-1-Infected Cells to ADCC.
Viruses, 15, 2023
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8GCZ
 | | Crystal Structure of HIV-1 LM/HT Clade A/E CRF01 GP120 Core in Complex with ZXC-I-090 | | Descriptor: | (3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Nguyen, D.N, Tolbert, W.D, Pazgier, M. | | Deposit date: | 2023-03-03 | | Release date: | 2023-06-07 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Piperidine CD4-Mimetic Compounds Expose Vulnerable Env Epitopes Sensitizing HIV-1-Infected Cells to ADCC.
Viruses, 15, 2023
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8GD5
 | | Crystal Structure of HIV-1 LM/HT Clade A/E CRF01 GP120 Core in Complex with DL-I-102 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HIV-1 LM/HS clade A/E CRF01 gp120 core, ... | | Authors: | Tolbert, W.D, Nguyen, D.N, Pazgier, M. | | Deposit date: | 2023-03-03 | | Release date: | 2023-06-07 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Piperidine CD4-Mimetic Compounds Expose Vulnerable Env Epitopes Sensitizing HIV-1-Infected Cells to ADCC.
Viruses, 15, 2023
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8GD3
 | | Crystal Structure of HIV-1 LM/HT Clade A/E CRF01 GP120 Core in Complex with DL-I-101 | | Descriptor: | (3S,5R)-N-(4-chloro-3-fluorophenyl)-1-(4-glycylpiperazine-1-carbonyl)-5-(hydroxymethyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tolbert, W.D, Nguyen, D.N, Pazgier, M. | | Deposit date: | 2023-03-03 | | Release date: | 2023-06-07 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Piperidine CD4-Mimetic Compounds Expose Vulnerable Env Epitopes Sensitizing HIV-1-Infected Cells to ADCC.
Viruses, 15, 2023
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6IKA
 | | HIV-1 reverse transcriptase with Q151M/G112S/D113A/Y115F/F116Y/F160L/I159L:DNA:entecavir-triphosphate ternary complex | | Descriptor: | DNA/RNA (38-MER), GLYCEROL, HIV-1 RT p51 subunit, ... | | Authors: | Yasutake, Y, Hattori, S.I, Tamura, N, Maeda, K. | | Deposit date: | 2018-10-15 | | Release date: | 2019-01-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.598 Å) | | Cite: | Active-site deformation in the structure of HIV-1 RT with HBV-associated septuple amino acid substitutions rationalizes the differential susceptibility of HIV-1 and HBV against 4'-modified nucleoside RT inhibitors.
Biochem. Biophys. Res. Commun., 509, 2019
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6IK9
 | | HIV-1 reverse transcriptase with Q151M/G112S/D113A/Y115F/F116Y/F160L/I159L:DNA:dGTP ternary complex | | Descriptor: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, DNA/RNA (38-MER), GLYCEROL, ... | | Authors: | Yasutake, Y, Hattori, S.I, Tamura, N, Maeda, K. | | Deposit date: | 2018-10-15 | | Release date: | 2019-01-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.435 Å) | | Cite: | Active-site deformation in the structure of HIV-1 RT with HBV-associated septuple amino acid substitutions rationalizes the differential susceptibility of HIV-1 and HBV against 4'-modified nucleoside RT inhibitors.
Biochem. Biophys. Res. Commun., 509, 2019
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6P9N
 | | CRYSTAL STRUCTURE OF HIV-1 LM/HT CLADE A/E CRF01 GP120 CORE IN COMPLEX WITH (S)-MCG-IV-210. | | Descriptor: | (3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tolbert, W.D, Sherburn, R, Pazgier, M. | | Deposit date: | 2019-06-10 | | Release date: | 2019-10-23 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | A New Family of Small-Molecule CD4-Mimetic Compounds Contacts Highly Conserved Aspartic Acid 368 of HIV-1 gp120 and Mediates Antibody-Dependent Cellular Cytotoxicity.
J.Virol., 93, 2019
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6BHR
 | | HIV-1 immature CTD-SP1 hexamer in complex with IP6 | | Descriptor: | Capsid protein p24,Spacer peptide 1, INOSITOL HEXAKISPHOSPHATE | | Authors: | Zadrozny, K, Wagner, J.M, Ganser-Pornillos, B.K, Pornillos, O. | | Deposit date: | 2017-10-31 | | Release date: | 2018-08-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.908 Å) | | Cite: | Inositol phosphates are assembly co-factors for HIV-1.
Nature, 560, 2018
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5EQV
 | | 1.45 Angstrom Crystal Structure of Bifunctional 2',3'-cyclic Nucleotide 2'-phosphodiesterase/3'-Nucleotidase Periplasmic Precursor Protein from Yersinia pestis with Phosphate bound to the Active site | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, D-MALATE, FE (III) ION, ... | | Authors: | Minasov, G, Shuvalova, L, Brunzelle, J.S, Kiryukhina, O, Dubrovska, I, Grimshaw, S, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-11-13 | | Release date: | 2015-11-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | 1.45 Angstrom Crystal Structure of Bifunctional 2',3'-cyclic Nucleotide 2'-phosphodiesterase/3'-Nucleotidase Periplasmic Precursor Protein from Yersinia pestis with Phosphate bound to the Active site.
To Be Published
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5I2G
 | | 1,2-propanediol Dehydration in Roseburia inulinivorans; Structural Basis for Substrate and Enantiomer Selectivity | | Descriptor: | Diol dehydratase, S-1,2-PROPANEDIOL | | Authors: | LaMattina, J.W, Reitzer, P, Kapoor, S, Galzerani, F, Koch, D.J, Gouvea, I.E, Lanzilotta, W.N. | | Deposit date: | 2016-02-08 | | Release date: | 2016-06-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.352 Å) | | Cite: | 1,2-Propanediol Dehydration in Roseburia inulinivorans: STRUCTURAL BASIS FOR SUBSTRATE AND ENANTIOMER SELECTIVITY.
J.Biol.Chem., 291, 2016
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3MJD
 | | 1.9 Angstrom Crystal Structure of Orotate Phosphoribosyltransferase (pyrE) Francisella tularensis. | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Orotate phosphoribosyltransferase | | Authors: | Minasov, G, Shuvalova, L, Dubrovska, I, Winsor, J, Papazisi, L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2010-04-12 | | Release date: | 2010-04-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 1.9 Angstrom Crystal Structure of Orotate Phosphoribosyltransferase (pyrE) Francisella tularensis.
TO BE PUBLISHED
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4XZN
 | | Crystal structure of the methylated K125R/V301L AKR1B10 Holoenzyme | | Descriptor: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Podjarny, A. | | Deposit date: | 2015-02-04 | | Release date: | 2015-11-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
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5F3M
 | | Crystal structure of dihydroneopterin aldolase from Bacillus anthracis complexed with L-neopterin at 1.5 Angstroms resolution . | | Descriptor: | 1,2-ETHANEDIOL, 7,8-dihydroneopterin aldolase, CHLORIDE ION, ... | | Authors: | Maltseva, N, Kim, Y, Shatsman, S, Anderson, W.F, Joachimiak, A, CSGID, Center for Structural Genomics of Infectious Diseases, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-12-03 | | Release date: | 2015-12-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.498 Å) | | Cite: | Crystal structure of dihydroneopterin aldolase from Bacillus anthracis complexed with L-neopterin at 1.5 Angstroms resolution .
To Be Published
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4XZM
 | | Crystal structure of the methylated wild-type AKR1B10 holoenzyme | | Descriptor: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Podjarny, A. | | Deposit date: | 2015-02-04 | | Release date: | 2015-11-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
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6EBW
 | | hALK in complex with compound 9 (6-(((1S)-1-(5-Fluoropyridin-2-yl)ethyl)amino)-1-(3-methyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)(morpholin-4-yl)methanone | | Descriptor: | ALK tyrosine kinase receptor, [6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone | | Authors: | Lane, W, Saikatendu, K. | | Deposit date: | 2018-08-07 | | Release date: | 2019-05-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.455 Å) | | Cite: | Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors.
J.Med.Chem., 62, 2019
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6A4Y
 | | Crystal structure of bovine lactoperoxidase with partial occupancies of iodide and SCN- ions at the substrate binding site on the distal heme side at 1.92 A resolution | | Descriptor: | 1-(OXIDOSULFANYL)METHANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Singh, P.K, Sirohi, H.V, kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2018-06-21 | | Release date: | 2018-07-04 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Crystal structure of bovine lactoperoxidase with partial occupancies of iodide and SCN- ions at the substrate binding site on the distal heme side at 1.92 A resolution
To Be Published
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6AYY
 | | Crystal structure of Apo fructose-1,6-bisphosphatase from Mycobacterium tuberculosis | | Descriptor: | CITRIC ACID, Fructose-1,6-bisphosphatase class 2, GLYCEROL, ... | | Authors: | Abad-Zapatero, C, Wolf, N, Gutka, H.J, Movahedzadeh, F. | | Deposit date: | 2017-09-08 | | Release date: | 2018-03-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.601 Å) | | Cite: | Structures of the Mycobacterium tuberculosis GlpX protein (class II fructose-1,6-bisphosphatase): implications for the active oligomeric state, catalytic mechanism and citrate inhibition.
Acta Crystallogr D Struct Biol, 74, 2018
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6AYU
 | | Crystal structure of fructose-1,6-bisphosphatase T84S from Mycobacterium tuberculosis | | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, Fructose-1,6-bisphosphatase class 2, GLYCEROL, ... | | Authors: | Abad-Zapatero, C, Wolf, N, Gutka, H.J, Movahedzadeh, F. | | Deposit date: | 2017-09-08 | | Release date: | 2018-03-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structures of the Mycobacterium tuberculosis GlpX protein (class II fructose-1,6-bisphosphatase): implications for the active oligomeric state, catalytic mechanism and citrate inhibition.
Acta Crystallogr D Struct Biol, 74, 2018
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4ZN6
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6AYV
 | | Crystal structure of fructose-1,6-bisphosphatase T84A from Mycobacterium tuberculosis | | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, Fructose-1,6-bisphosphatase class 2, GLYCEROL, ... | | Authors: | Abad-Zapatero, C, Wolf, N, Gutka, H.J, Movahedzadeh, F. | | Deposit date: | 2017-09-08 | | Release date: | 2018-03-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structures of the Mycobacterium tuberculosis GlpX protein (class II fructose-1,6-bisphosphatase): implications for the active oligomeric state, catalytic mechanism and citrate inhibition.
Acta Crystallogr D Struct Biol, 74, 2018
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8ING
 | | Structure of the ternary complex of lactoperoxidase with substrate nitric oxide (NO) and product nitrite ion (NO2) at 1.98 A resolution | | Descriptor: | 1,2-ETHANEDIOL, 1-(OXIDOSULFANYL)METHANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ahmad, M.I, Viswanathan, V, Kumar, M, Singh, R.P, Singh, A.K, Sinha, M, Kaur, P, Sharma, P, Sharma, S, Singh, T.P. | | Deposit date: | 2023-03-09 | | Release date: | 2023-04-05 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure of the ternary complex of lactoperoxidase with substrate nitric oxide (NO) and product nitrite ion (NO2) at 1.98 A resolution
To be published
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7APQ
 | | The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one | | Descriptor: | (1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Kolos, M.J, Pomplun, S, Riess, B, Purder, P, Voll, M.A, Merz, S, Bracher, A, Meyners, C, Krewald, V, Hausch, F. | | Deposit date: | 2020-10-19 | | Release date: | 2021-11-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides.
Chem Sci, 12, 2021
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