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8QBQ
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BU of 8qbq by Molmil
Crystal structure of the outer membrane decaheme cytochrome MtrC (A430Boc-Lys)
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, CALCIUM ION, ...
Authors:Nash, B.W, Lockwood, C.J, Whiting, K, Butt, J.N, Clarke, T.A, Edwards, M.J.
Deposit date:2023-08-25
Release date:2024-09-04
Last modified:2024-10-02
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Genetic Code Expansion in Shewanella oneidensis MR-1 Allows Site-Specific Incorporation of Bioorthogonal Functional Groups into a c -Type Cytochrome.
Acs Synth Biol, 13, 2024
8QC9
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BU of 8qc9 by Molmil
Crystal structure of the outer membrane decaheme cytochrome MtrC (A293Boc-Lys)
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, CALCIUM ION, ...
Authors:Nash, B.W, Lockwood, C.J, Edwards, M.J, Whiting, K, Butt, J.N, Clarke, T.A.
Deposit date:2023-08-25
Release date:2024-09-04
Last modified:2024-10-02
Method:X-RAY DIFFRACTION (2 Å)
Cite:Genetic Code Expansion in Shewanella oneidensis MR-1 Allows Site-Specific Incorporation of Bioorthogonal Functional Groups into a c -Type Cytochrome.
Acs Synth Biol, 13, 2024
7OZW
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BU of 7ozw by Molmil
Cryo-EM structure of HIV-1 reverse transcriptase with a DNA aptamer in complex with fragment 166 at the transient P-pocket
Descriptor: (1~{R},2~{R})-2-phenyl-~{N}-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide, DNA (37-MER), Reverse transcriptase/ribonuclease H
Authors:Singh, A.K, Das, K.
Deposit date:2021-06-28
Release date:2021-12-08
Last modified:2024-11-13
Method:ELECTRON MICROSCOPY (3.38 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
8ZJ3
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BU of 8zj3 by Molmil
Terephthalate 1,2-cis-dihydrodioldehydrogenase/Decarboxylase in complex with 4-Hydroxybenzoate.
Descriptor: 1,2-ETHANEDIOL, 4-hydroxythreonine-4-phosphate dehydrogenase, GLYCEROL, ...
Authors:Kumar, K.A, Pahwa, D, Kumar, P.
Deposit date:2024-05-14
Release date:2024-09-25
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Terephthalate 1,2-cis-dihydrodioldehydrogenase/Decarboxylase in complex with 4-Hydroxybenzoate.
To Be Published
8ZI8
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BU of 8zi8 by Molmil
Terephthalate 1,2-cis-dihydrodioldehydrogenase/Decarboxylase in complex with 2,5-Dihydroxybenzoate.
Descriptor: 1,2-ETHANEDIOL, 2,5-dihydroxybenzoic acid, 4-hydroxythreonine-4-phosphate dehydrogenase, ...
Authors:Kumar, K.A, Pahwa, D, Kumar, P.
Deposit date:2024-05-13
Release date:2024-09-25
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Terephthalate 1,2-cis-dihydrodioldehydrogenase/Decarboxylase in complex with 2,5-Dihydroxybenzoate.
To Be Published
8ZHY
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BU of 8zhy by Molmil
Magnesium substituted Terephthalate 1,2-cis-dihydrodioldehydrogenase/Decarboxylase in complex with CO2.
Descriptor: 1,2-ETHANEDIOL, 4-hydroxythreonine-4-phosphate dehydrogenase, CARBON DIOXIDE, ...
Authors:Kumar, K.A, Pahwa, D, Kumar, P.
Deposit date:2024-05-11
Release date:2024-09-25
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Magnesium substituted Terephthalate 1,2-cis-dihydrodioldehydrogenase/Decarboxylase in complex with CO2.
To Be Published
6OUW
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BU of 6ouw by Molmil
1-deoxy-D-xylulose 5-phosphate synthase (DXPS) from Deinococcus radiodurans with enamine intermediate bound
Descriptor: 1-deoxy-D-xylulose-5-phosphate synthase, 2-ACETYL-THIAMINE DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Chen, P.Y.-T, Drennan, C.L.
Deposit date:2019-05-05
Release date:2019-07-03
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.398 Å)
Cite:X-ray crystallography-based structural elucidation of enzyme-bound intermediates along the 1-deoxy-d-xylulose 5-phosphate synthase reaction coordinate.
J.Biol.Chem., 294, 2019
8TFG
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BU of 8tfg by Molmil
1.88A CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS TOPOISOMERASE I
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, DNA topoisomerase 1
Authors:Tan, K, Tse-Dinh, Y.C.
Deposit date:2023-07-11
Release date:2023-08-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:1.88A CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS TOPOISOMERASE I
To Be Published
8STP
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BU of 8stp by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) varient in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)indolizine-2-carbonitrile (JLJ555), a non-nucleoside inhibitor
Descriptor: 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile, Reverse transcriptase/ribonuclease H, p51 RT
Authors:Hollander, K, Frey, K.M, Jorgensen, W.L, Anderson, K.S.
Deposit date:2023-05-11
Release date:2023-11-29
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (3.09 Å)
Cite:Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
8STR
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BU of 8str by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), a non-nucleoside inhibitor
Descriptor: 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile, Reverse transcriptase/ribonuclease H, p51 RT
Authors:Hollander, K, Chan, A.H, Jorgensen, W.L, Anderson, K.S.
Deposit date:2023-05-11
Release date:2023-11-29
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.77 Å)
Cite:Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
6WAZ
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BU of 6waz by Molmil
+1 extended HIV-1 reverse transcriptase initiation complex core (pre-translocation state)
Descriptor: HIV-1 viral RNA genome fragment, Reverse transcriptase p51 subunit, Reverse transcriptase/ribonuclease H, ...
Authors:Larsen, K.P, Jackson, L.N, Kappel, K, Zhang, J, Puglisi, E.V.
Deposit date:2020-03-26
Release date:2020-06-24
Last modified:2024-11-06
Method:ELECTRON MICROSCOPY (4.1 Å)
Cite:Distinct Conformational States Underlie Pausing during Initiation of HIV-1 Reverse Transcription.
J.Mol.Biol., 432, 2020
7OZ5
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BU of 7oz5 by Molmil
Crystal structure of HIV-1 reverse transcriptase with a double stranded DNA in complex with fragment 166 at the transient P-pocket.
Descriptor: (1~{R},2~{R})-2-phenyl-~{N}-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide, CADMIUM ION, DNA (28-MER), ...
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 (3.37 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
6OUV
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BU of 6ouv by Molmil
1-deoxy-D-xylulose 5-phosphate synthase (DXPS) from Deinococcus radiodurans with methylacetylphosphonate (MAP) bound
Descriptor: 1-deoxy-D-xylulose-5-phosphate synthase, 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1S)-1-HYDROXY-1-[(R)-HYDROXY(METHOXY)PHOSPHORYL]ETHYL}-5-(2-{[(S)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM, MAGNESIUM ION, ...
Authors:Chen, P.Y.-T, Drennan, C.L.
Deposit date:2019-05-05
Release date:2019-07-03
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.937 Å)
Cite:X-ray crystallography-based structural elucidation of enzyme-bound intermediates along the 1-deoxy-d-xylulose 5-phosphate synthase reaction coordinate.
J.Biol.Chem., 294, 2019
8S65
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BU of 8s65 by Molmil
1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) as target for anti Toxoplasma gondii compounds: crystal structure, biochemical characterization and biological evaluation of inhibitors
Descriptor: 1-deoxy-D-xylulose-5-phosphate reductoisomerase, 3-[FORMYL(HYDROXY)AMINO]PROPYLPHOSPHONIC ACID, CHLORIDE ION, ...
Authors:Mazzone, F, Hoeppner, A, Reiners, J, Applegate, V, Abdullaziz, M, Gottstein, J, Wesemann, M, Kurz, T, Smits, S.H, Pfeffer, K.
Deposit date:2024-02-26
Release date:2024-08-21
Last modified:2024-09-04
Method:SOLUTION SCATTERING (2.56 Å), X-RAY DIFFRACTION
Cite:1-Deoxy-d-xylulose 5-phosphate reductoisomerase as target for anti Toxoplasma gondii agents: crystal structure, biochemical characterization and biological evaluation of inhibitors.
Biochem.J., 481, 2024
8STT
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BU of 8stt by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) varient in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)indolizine-2-carbonitrile (JLJ555), a non-nucleoside inhibitor
Descriptor: 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ...
Authors:Hollander, K, Jorgensen, W.L, Anderson, K.S.
Deposit date:2023-05-11
Release date:2023-11-29
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
8JYI
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BU of 8jyi by Molmil
Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with laccaic acid E
Descriptor: 7-[5-(2-azanylethyl)-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid, MANGANESE (II) ION, Pol protein,Pol protein,Ribonuclease H, ...
Authors:Ito, Y, Lu, H, Kitajima, M, Ishikawa, H, Nakata, Y, Iwatani, Y, Hoshino, T.
Deposit date:2023-07-03
Release date:2023-08-16
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Sticklac-Derived Natural Compounds Inhibiting RNase H Activity of HIV-1 Reverse Transcriptase.
J.Nat.Prod., 86, 2023
6YOZ
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BU of 6yoz by Molmil
HiCel7B labelled with b-1,4-glucosyl cyclophellitol
Descriptor: (1R,2S,3S,4S,5R,6R)-6-(HYDROXYMETHYL)CYCLOHEXANE-1,2,3,4,5-PENTOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETAMIDE, ...
Authors:McGregor, N.G.S, Davies, G.J.
Deposit date:2020-04-15
Release date:2020-09-16
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Glycosylated cyclophellitol-derived activity-based probes and inhibitors for cellulases.
Rsc Chem Biol, 1, 2020
8T5B
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BU of 8t5b by Molmil
HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor EKC-110
Descriptor: (2S)-tert-butoxy{4-(4-chlorophenyl)-2,6-dimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid, Integrase, MAGNESIUM ION
Authors:Dinh, T, Kvaratskhelia, M.
Deposit date:2023-06-12
Release date:2024-06-19
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:The structural and mechanistic bases for the viral resistance to allosteric HIV-1 integrase inhibitor pirmitegravir.
Biorxiv, 2024
8U6Q
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BU of 8u6q by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 8-(2-(3-oxo-3-(pyrrolidin-1-yl)propoxy)phenoxy)indolizine-2-carbonitrile (JLJ755), a non-nucleoside inhibitor
Descriptor: (4S)-8-{2-[3-oxo-3-(pyrrolidin-1-yl)propoxy]phenoxy}indolizine-2-carbonitrile, Reverse transcriptase/ribonuclease H, p51 RT
Authors:Prucha, G, Henry, S, Jorgensen, W.L, Anderson, K.S.
Deposit date:2023-09-13
Release date:2023-11-08
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
8U69
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BU of 8u69 by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-chloro-5-(4-chloro-2-(2-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)benzonitrile (JLJ334), a non-nucleoside inhibitor
Descriptor: 3-chloro-5-{4-chloro-2-[2-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT
Authors:Hollander, K, Carter, Z, Jorgensen, W.L, Anderson, K.S.
Deposit date:2023-09-13
Release date:2023-11-08
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
8U6N
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BU of 8u6n by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-(2-((6-cyanonaphthalen-1-yl)oxy)phenoxy)-N,N-dimethylpropanamide (JLJ752), a non-nucleoside inhibitor
Descriptor: 3-{2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}-N,N-dimethylpropanamide, Gag-Pol polyprotein, p51 RT
Authors:Prucha, G, Henry, S, Jorgensen, W.L, Anderson, K.S.
Deposit date:2023-09-13
Release date:2023-11-08
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
8U6K
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BU of 8u6k by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(2-((6-cyanonaphthalen-1-yl)oxy)phenoxy)ethyl)-N-methylacrylamide (JLJ747), a non-nucleoside inhibitor
Descriptor: MAGNESIUM ION, N-(2-{2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}ethyl)-N-methylprop-2-enamide, PHOSPHATE ION, ...
Authors:Prucha, G, Henry, S, Jorgensen, W.L, Anderson, K.S.
Deposit date:2023-09-13
Release date:2023-11-08
Method:X-RAY DIFFRACTION (2.72 Å)
Cite:Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
6O9E
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BU of 6o9e by Molmil
Structure of HIV-1 Reverse Transcriptase in complex with DNA and INDOPY-1
Descriptor: 5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile, AMMONIUM ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Ruiz, F.X, Hoang, A, Das, K, Arnold, E.
Deposit date:2019-03-13
Release date:2019-10-23
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural Basis of HIV-1 Inhibition by Nucleotide-Competing Reverse Transcriptase Inhibitor INDOPY-1.
J.Med.Chem., 62, 2019
8RW3
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BU of 8rw3 by Molmil
Crystal Structure of Agd31B, alpha-transglucosylase, complexed with a non-covalent 1,2- Cyclophellitol aziridine
Descriptor: (1~{S},2~{R},3~{R},4~{R},6~{S})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol, 1,2-ETHANEDIOL, OXALATE ION, ...
Authors:Moran, E, Davies, G, Ofamn, T, Heming, J, Nin-Hill, A, Kullmer, F, Steneker, R, Klein, A, Bennett, M, Ruijgrok, G, Kok, K, Aerts, J, Van der Marel, G, Rovira, C, Artola, M, Codee, J, Overkleeft, H.
Deposit date:2024-02-02
Release date:2024-05-15
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Conformational and Electronic Variations in 1,2- and 1,5a-Cyclophellitols and their Impact on Retaining alpha-Glucosidase Inhibition.
Chemistry, 30, 2024
7LNM
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BU of 7lnm by Molmil
Ornithine Aminotransferase (OAT) cocrystallized with its inactivator - (1S,3S)-3-amino-4-(difluoromethylene)cyclopentene-1-carboxylic acid
Descriptor: (1~{R},3~{S},4~{R})-3-methyl-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopentane-1-carboxylic acid, Ornithine aminotransferase, mitochondrial
Authors:Butrin, A, Catlin, D, Zhu, W, Liu, D, Silverman, R.
Deposit date:2021-02-07
Release date:2021-08-25
Last modified:2024-12-25
Method:X-RAY DIFFRACTION (2 Å)
Cite:Remarkable and Unexpected Mechanism for ( S )-3-Amino-4-(difluoromethylenyl)cyclohex-1-ene-1-carboxylic Acid as a Selective Inactivator of Human Ornithine Aminotransferase.
J.Am.Chem.Soc., 143, 2021

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