3KRQ
 
 | | Crystal structure of the complex of lactoperoxidase with a potent inhibitor amino-triazole at 2.2a resolution | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-AMINO-1,2,4-TRIAZOLE, ... | | Authors: | Singh, A.K, Singh, N, Sinha, M, Kushwaha, G.S, Kaur, P, Srinivasan, A, Sharma, S, Singh, T.P. | | Deposit date: | 2009-11-19 | | Release date: | 2010-05-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | First structural evidence for the mode of diffusion of aromatic ligands and ligand-induced closure of the hydrophobic channel in heme peroxidases
J.Biol.Inorg.Chem., 15, 2010
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5N8D
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6RB6
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-053 | | Descriptor: | 1,2-ETHANEDIOL, 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(furan-2-ylmethyl)prop-2-ynamide, FORMIC ACID, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2019-04-09 | | Release date: | 2019-07-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019
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6RCW
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-053 | | Descriptor: | 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(furan-2-ylmethyl)prop-2-ynamide, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2019-04-11 | | Release date: | 2019-07-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019
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4UMI
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7Z2H
 | | Cryo-EM structure of NNRTI resistant M184I/E138K mutant HIV-1 reverse transcriptase with a DNA aptamer in complex with doravirine | | Descriptor: | 3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile, DNA (38-MER), Reverse transcriptase/ribonuclease H, ... | | Authors: | Singh, A.K, Das, K. | | Deposit date: | 2022-02-27 | | Release date: | 2022-07-20 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.58 Å) | | Cite: | Cryo-EM structures of wild-type and E138K/M184I mutant HIV-1 RT/DNA complexed with inhibitors doravirine and rilpivirine.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7Z2G
 | | Cryo-EM structure of HIV-1 reverse transcriptase with a DNA aptamer in complex with doravirine | | Descriptor: | 3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile, DNA (38-MER), Reverse transcriptase/ribonuclease H | | Authors: | Singh, A.K, Das, K. | | Deposit date: | 2022-02-26 | | Release date: | 2022-07-20 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.65 Å) | | Cite: | Cryo-EM structures of wild-type and E138K/M184I mutant HIV-1 RT/DNA complexed with inhibitors doravirine and rilpivirine.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7Z24
 | | Cryo-EM structure of HIV-1 reverse transcriptase with a DNA aptamer in complex with nevirapine | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, DNA (38-mer), Reverse transcriptase/ribonuclease H | | Authors: | Singh, A.K, Das, K. | | Deposit date: | 2022-02-25 | | Release date: | 2022-07-20 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.32 Å) | | Cite: | Cryo-EM structures of wild-type and E138K/M184I mutant HIV-1 RT/DNA complexed with inhibitors doravirine and rilpivirine.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7Z2D
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7Z29
 | | Cryo-EM structure of NNRTI resistant M184I/E138K mutant HIV-1 reverse transcriptase with a DNA aptamer in complex with nevirapine | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, DNA (38-MER), Reverse transcriptase/ribonuclease H, ... | | Authors: | Singh, A.K, Das, K. | | Deposit date: | 2022-02-26 | | Release date: | 2022-07-20 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.38 Å) | | Cite: | Cryo-EM structures of wild-type and E138K/M184I mutant HIV-1 RT/DNA complexed with inhibitors doravirine and rilpivirine.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7Z2E
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3BXI
 | | Structure of the complex of bovine lactoperoxidase with its catalyzed product hypothiocyanate ion at 2.3A resolution | | Descriptor: | 1-(OXIDOSULFANYL)METHANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Singh, A.K, Singh, N, Sharma, S, Shin, K, Takase, M, Kaur, P, Srinivasan, A, Singh, T.P. | | Deposit date: | 2008-01-14 | | Release date: | 2008-03-25 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Inhibition of lactoperoxidase by its own catalytic product: crystal structure of the hypothiocyanate-inhibited bovine lactoperoxidase at 2.3-A resolution.
Biophys.J., 96, 2009
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5N83
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6D7V
 | | Crystal Structure of Rat TRPV6*- in complex with brominated 2-Aminoethoxydiphenyl borate (2-APB-Br) | | Descriptor: | 2-aminoethyl (4-bromophenyl)phenylborinate, CALCIUM ION, Transient receptor potential cation channel subfamily V member 6 | | Authors: | Singh, A.K, Saotome, K, McGoldrick, L.L, Sobolevsky, A.I. | | Deposit date: | 2018-04-25 | | Release date: | 2018-07-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (4.3 Å) | | Cite: | Structural bases of TRP channel TRPV6 allosteric modulation by 2-APB.
Nat Commun, 9, 2018
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6D7S
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6D7P
 | | Crystal Structure of Rat TRPV6*-Y466A | | Descriptor: | 6-(5-METHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID, CALCIUM ION, Transient receptor potential cation channel subfamily V member 6 | | Authors: | Singh, A.K, Saotome, K, McGoldrick, L.L, Sobolevsky, A.I. | | Deposit date: | 2018-04-25 | | Release date: | 2018-07-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.37 Å) | | Cite: | Structural bases of TRP channel TRPV6 allosteric modulation by 2-APB.
Nat Commun, 9, 2018
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6DVZ
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6D7Q
 | | Crystal Structure of Rat TRPV6*-Y466A in complex with 2-Aminoethoxydiphenyl borate (2-APB) | | Descriptor: | 2-aminoethyl diphenylborinate, 6-(5-METHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID, CALCIUM ION, ... | | Authors: | Singh, A.K, Saotome, K, McGoldrick, L.L, Sobolevsky, A.I. | | Deposit date: | 2018-04-25 | | Release date: | 2018-07-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.497 Å) | | Cite: | Structural bases of TRP channel TRPV6 allosteric modulation by 2-APB.
Nat Commun, 9, 2018
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6D7X
 | | Crystal Structure of Rat TRPV6*-Y466A- in complex with brominated 2-Aminoethoxydiphenyl borate (2-APB-Br) | | Descriptor: | 2-aminoethyl (4-bromophenyl)phenylborinate, 6-(5-METHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID, CALCIUM ION, ... | | Authors: | Singh, A.K, Saotome, K, McGoldrick, L.L, Sobolevsky, A.I. | | Deposit date: | 2018-04-25 | | Release date: | 2018-07-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Structural bases of TRP channel TRPV6 allosteric modulation by 2-APB.
Nat Commun, 9, 2018
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6D7O
 | | Crystal Structure of Rat TRPV6* in complex with 2-Aminoethoxydiphenyl borate (2-APB) | | Descriptor: | 2-aminoethyl diphenylborinate, 6-(5-METHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID, CALCIUM ION, ... | | Authors: | Singh, A.K, Saotome, K, McGoldrick, L.L, Sobolevsky, A.I. | | Deposit date: | 2018-04-25 | | Release date: | 2018-07-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.45 Å) | | Cite: | Structural bases of TRP channel TRPV6 allosteric modulation by 2-APB.
Nat Commun, 9, 2018
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6D7T
 | | Cryo-EM structure of human TRPV6-Y467A in complex with 2-Aminoethoxydiphenyl borate (2-APB) | | Descriptor: | 2-aminoethyl diphenylborinate, CALCIUM ION, Transient receptor potential cation channel subfamily V member 6 | | Authors: | Singh, A.K, Saotome, K, McGoldrick, L.L, Sobolevsky, A.I. | | Deposit date: | 2018-04-25 | | Release date: | 2018-07-18 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (4.44 Å) | | Cite: | Structural bases of TRP channel TRPV6 allosteric modulation by 2-APB.
Nat Commun, 9, 2018
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6RGK
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-055 | | Descriptor: | 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-butyl-prop-2-ynamide, FORMIC ACID, GLYCEROL, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2019-04-16 | | Release date: | 2019-07-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019
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6RFW
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1039 | | Descriptor: | 3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-[2-(2-fluorophenyl)ethyl]prop-2-ynamide, FORMIC ACID, GLYCEROL, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2019-04-16 | | Release date: | 2019-07-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.183 Å) | | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019
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6RFN
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1018 | | Descriptor: | 3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(3-methoxyphenyl)prop-2-ynamide, FORMIC ACID, GLYCEROL, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2019-04-15 | | Release date: | 2019-07-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019
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2IPS
 | | Crystal structure of a ternary complex of bovine lactoperoxidase with thiocyanate and iodide at 3.1 A resolution | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Singh, A.K, Singh, N, Sharma, S, Singh, T.P. | | Deposit date: | 2006-10-12 | | Release date: | 2006-10-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Crystal structure of a ternary complex of bovine lactoperoxidase with thiocyanate and iodide at 3.1 A resolution
To be Published
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