6QGP
 
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-0769 | | Descriptor: | 1-cycloheptyl-3-[3-(cyclopentyloxy)-4-methoxyphenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ... | | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | | Deposit date: | 2019-01-12 | | Release date: | 2020-02-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.942 Å) | | Cite: | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-0769
To be published
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6FE7
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-356 | | Descriptor: | (4aS,8aR)-2-(1-{2-aminothieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4-(3,4- dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2017-12-29 | | Release date: | 2019-04-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-356
To be published
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6FET
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1439 | | Descriptor: | 1,2-ETHANEDIOL, 1-(2-{4-[(4aS,8aR)-4-[3,4-bis(difluoromethoxy)phenyl]-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)-4,4-dimethylpiperidine-2,6-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2018-01-03 | | Release date: | 2019-04-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-1439
To be published
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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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6GXQ
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1335 | | Descriptor: | 3-[5-[(4aR,8aS)-4-OXIDANYLIDENE-3-PROPAN-2-YL-4a,5,8,8a-TETRAHYDROPHTHALAZIN-1-YL]-2-METHOXY-PHENYL]-N-(PHENYLMETHYL)PROP-2-YNAMIDE, GLYCEROL, GUANIDINE, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2018-06-27 | | Release date: | 2019-07-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019
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5DBE
 | | Crystal structure of O-acetylserine sulfhydrylase from Haemophilus influenzae in complex with pre-reactive O-acetyl serine, alpha-aminoacrylate reaction intermediate and peptide inhibitor at the resolution of 2.25A | | Descriptor: | 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, C-terminal peptide from Serine acetyltransferase, Cysteine synthase, ... | | Authors: | Singh, A.K, Kaushik, A, Ekka, M.K, Kumaran, S. | | Deposit date: | 2015-08-21 | | Release date: | 2015-09-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal Structure Of O-Acetylserine Sulfhydrylase From Haemophilus Influenzae In Complex With Pre-Reactive O-Acetyl Serine, Alpha-Aminoacrylate Reactionintermediate And Peptide Inhibitor At The Resolution Of 2.25A
To Be Published
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3ERI
 | | First structural evidence of substrate specificity in mammalian peroxidases: Crystal structures of substrate complexes with lactoperoxidases from two different species | | 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, Sheikh, I.A, Sinha, M, Bhushan, A, Kaur, P, Srinivasan, A, Sharma, S, Singh, T.P. | | Deposit date: | 2008-10-02 | | Release date: | 2009-03-31 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Evidence of Substrate Specificity in Mammalian Peroxidases: STRUCTURE OF THE THIOCYANATE COMPLEX WITH LACTOPEROXIDASE AND ITS INTERACTIONS AT 2.4 A RESOLUTION
J.Biol.Chem., 284, 2009
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4G12
 | | Crystal structure of putative TetR family transcriptional regulator, Fad35R, from Mycobacterium tuberculosis | | Descriptor: | GLYCEROL, Probable transcriptional regulatory protein (Probably TETR-FAMILY) | | Authors: | Singh, A.K, Manjasetty, B.A, Singh, V, Mittal, M, Kumaran, S. | | Deposit date: | 2012-07-10 | | Release date: | 2013-07-10 | | Last modified: | 2014-10-15 | | Method: | X-RAY DIFFRACTION (3.44 Å) | | Cite: | Crystal structure of putative TetR family transcriptional regulator, Fad35R, from Mycobacterium tuberculosis
to be published
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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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5WO8
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5WO9
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5WO7
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5WO6
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5WOA
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2DQK
 | | Crystal structure of the complex of proteinase K with a specific lactoferrin peptide Val-Leu-Leu-His at 1.93 A resolution | | Descriptor: | CALCIUM ION, NITRATE ION, Proteinase K, ... | | Authors: | Singh, A.K, Singh, N, Sharma, S, Dey, S, Bhushan, A, Singh, T.P. | | Deposit date: | 2006-05-29 | | Release date: | 2006-06-20 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Crystal structure of the complex of proteinase K with a specific lactoferrin peptide Val-Leu-Leu-His at 1.93 resolution
To be Published
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2DUJ
 | | Crystal structure of the complex formed between proteinase K and a synthetic peptide Leu-Leu-Phe-Asn-Asp at 1.67 A resolution | | Descriptor: | CALCIUM ION, LLFND, NITRATE ION, ... | | Authors: | Singh, A.K, Singh, N, Somvanshi, R.K, Gupta, D, Sharma, S, Singh, T.P. | | Deposit date: | 2006-07-23 | | Release date: | 2006-08-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Crystal structure of the complex of proteinase K with a specific lactoferrin peptide Val-Leu-Leu-His at 1.93 A resolution
To be Published
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2DP4
 | | Crystal structure of the complex formed between proteinase K and a human lactoferrin fragment at 2.9 A resolution | | Descriptor: | 8-mer peptide from Lactotransferrin, Proteinase K | | Authors: | Singh, A.K, Singh, N, Sharma, S, Bhushan, A, Singh, T.P. | | Deposit date: | 2006-05-05 | | Release date: | 2006-05-16 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structure of the complex formed between proteinase K and a human lactoferrin fragment at 2.9 A resolution
To be Published
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4UMI
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2R5L
 | | Crystal structure of lactoperoxidase at 2.4A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, IODIDE ION, ... | | Authors: | Singh, A.K, Singh, N, Sharma, S, Kaur, P, Srinivasan, A, Singh, T.P. | | Deposit date: | 2007-09-04 | | Release date: | 2007-09-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structure of Lactoperoxidase at 2.4 A Resolution.
J.Mol.Biol., 376, 2007
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2QF8
 | | Crystal structure of the complex of Buffalo Secretory Glycoprotein with tetrasaccharide at 2.8A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chitinase-3-like protein 1 | | Authors: | Singh, A.K, Jain, R, Sinha, M, Kumar, A, Singh, N, Sharma, S, Kaur, P, Singh, T.P. | | Deposit date: | 2007-06-27 | | Release date: | 2007-07-10 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of the complex of Buffalo Secretory Glycoprotein with Tetrasaccharide at 2.8A resolution
To be Published
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2QQT
 | | Crystal structure of the complex of bovine lactoperoxidase with acetyl salicylic acid at 2.5 A resolution | | Descriptor: | 2-(ACETYLOXY)BENZOIC ACID, 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, Kaur, P, Singh, T.P. | | Deposit date: | 2007-07-27 | | Release date: | 2007-08-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of the complex of bovine lactoperoxidase with acetyl salicylic acid at 2.5 A resolution
To be Published
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2QRB
 | | Crystal structure of chloride saturated bovine lactoperoxidase at 2.5 A resolution shows multiple halide binding sites | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Singh, A.K, Singh, N, Sharma, S, Kaur, P, Singh, T.P. | | Deposit date: | 2007-07-28 | | Release date: | 2007-08-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of chloride saturated bovine lactoperoxidase at 2.5 A resolution shows multiple halide binding sites
To be Published
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2PUM
 | | Crystal structure of bovine lactoperoxidase complex with catechol and iodide at 2.7 A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CATECHOL, ... | | Authors: | Singh, A.K, Singh, N, Sharma, S, Kaur, P, Singh, T.P. | | Deposit date: | 2007-05-09 | | Release date: | 2007-05-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of bovine lactoperoxidase complex with catechol and iodide at 2.7 A resolution
To be Published
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