7OT6
 
 | | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND inhibitor RMC-282 | | Descriptor: | (R)-N-(1-(6-amino-9H-purin-9-yl)propan-2-yl)-N-(2-phosphonoethyl)glycine, DNA (5'-D(*AP*TP*GP*GP*AP*AP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3'), DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)*CP*GP*CP*CP*(DDG))-3'), ... | | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | | Deposit date: | 2021-06-09 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design.
Eur.J.Med.Chem., 225, 2021
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7OXQ
 | | Crystal structure of HIV-1 reverse transcriptase with a double stranded DNA in complex with fragment 048 at the transient P-pocket. | | Descriptor: | 2-(4-bromanylpyrazol-1-yl)-~{N}-cyclopropyl-~{N}-methyl-ethanamide, CADMIUM ION, DNA (28-MER), ... | | Authors: | Martinez, S.E, Singh, A.K, Das, K. | | Deposit date: | 2021-06-22 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.3 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
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7OUT
 | | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-264 | | Descriptor: | (S)-2-(3-(6-amino-9H-purin-9-yl)propoxy)-3-phosphonopropanoic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | | Deposit date: | 2021-06-13 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design.
Eur.J.Med.Chem., 225, 2021
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7OTK
 | | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-233 | | Descriptor: | (2~{R})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono-propanoic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | | Deposit date: | 2021-06-10 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design.
Eur.J.Med.Chem., 225, 2021
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7OZ5
 | | 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
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7OTA
 | | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-230 | | Descriptor: | ((2-(6-amino-9H-purin-9-yl)ethyl)-L-seryl)phosphoramidic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | | Deposit date: | 2021-06-09 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design.
Eur.J.Med.Chem., 225, 2021
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7OTN
 | | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-247 | | Descriptor: | (S)-2-((2-(6-amino-9H-purin-9-yl)ethyl)amino)-3-phosphonopropanoic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | | Deposit date: | 2021-06-10 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design.
Eur.J.Med.Chem., 225, 2021
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7OZ2
 | | Crystal structure of HIV-1 reverse transcriptase with a double stranded DNA showing a transient P-pocket | | Descriptor: | CADMIUM ION, DNA (28-MER), DNA (5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*G)-3'), ... | | 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 (2.85 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
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7OTZ
 | | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-259 | | Descriptor: | (S)-2-(2-(6-amino-9H-purin-9-yl)ethoxy)-3-phosphonopropanoic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | | Deposit date: | 2021-06-10 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design.
Eur.J.Med.Chem., 225, 2021
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5L1H
 | | AMPA subtype ionotropic glutamate receptor GluA2 in complex with noncompetitive inhibitor GYKI53655 | | Descriptor: | (8R)-5-(4-aminophenyl)-N,8-dimethyl-8,9-dihydro-2H,7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Glutamate receptor 2 | | Authors: | Yelshanskaya, M.V, Singh, A.K, Sampson, J.M, Sobolevsky, A.I. | | Deposit date: | 2016-07-29 | | Release date: | 2016-10-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.801 Å) | | Cite: | Structural Bases of Noncompetitive Inhibition of AMPA-Subtype Ionotropic Glutamate Receptors by Antiepileptic Drugs.
Neuron, 91, 2016
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5L1B
 | | AMPA subtype ionotropic glutamate receptor GluA2 in Apo state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Glutamate receptor 2,Glutamate receptor 2 | | Authors: | Yelshanskaya, M.V, Singh, A.K, Sampson, J.M, Sobolevsky, A.I. | | Deposit date: | 2016-07-28 | | Release date: | 2016-10-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (4 Å) | | Cite: | Structural Bases of Noncompetitive Inhibition of AMPA-Subtype Ionotropic Glutamate Receptors by Antiepileptic Drugs.
Neuron, 91, 2016
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5L1F
 | | AMPA subtype ionotropic glutamate receptor GluA2 in complex with noncompetitive inhibitor Perampanel | | Descriptor: | 2-(6'-oxo-1'-phenyl[1',6'-dihydro[2,3'-bipyridine]]-5'-yl)benzonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, Glutamate receptor 2 | | Authors: | Yelshanskaya, M.V, Singh, A.K, Sampson, J.M, Sobolevsky, A.I. | | Deposit date: | 2016-07-29 | | Release date: | 2016-10-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (4 Å) | | Cite: | Structural Bases of Noncompetitive Inhibition of AMPA-Subtype Ionotropic Glutamate Receptors by Antiepileptic Drugs.
Neuron, 91, 2016
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5L1E
 | | AMPA subtype ionotropic glutamate receptor GluA2 in complex with noncompetitive inhibitor CP465022 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(2-chlorophenyl)-2-(2-{6-[(diethylamino)methyl]pyridin-2-yl}ethyl)-6-fluoroquinazolin-4(3H)-one, Glutamate receptor 2 | | Authors: | Yelshanskaya, M.V, Singh, A.K, Sampson, J.M, Sobolevsky, A.I. | | Deposit date: | 2016-07-29 | | Release date: | 2016-10-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (4.37 Å) | | Cite: | Structural Bases of Noncompetitive Inhibition of AMPA-Subtype Ionotropic Glutamate Receptors by Antiepileptic Drugs.
Neuron, 91, 2016
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5L1G
 | | AMPA subtype ionotropic glutamate receptor GluA2 in complex with GYKI-Br | | Descriptor: | (8R)-5-(4-amino-3-bromophenyl)-N,8-dimethyl-8,9-dihydro-2H,7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Glutamate receptor 2 | | Authors: | Yelshanskaya, M.V, Singh, A.K, Sampson, J.M, Sobolevsky, A.I. | | Deposit date: | 2016-07-29 | | Release date: | 2016-10-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (4.507 Å) | | Cite: | Structural Bases of Noncompetitive Inhibition of AMPA-Subtype Ionotropic Glutamate Receptors by Antiepileptic Drugs.
Neuron, 91, 2016
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5G5O
 | | Structure of the snake adenovirus 1 hexon-interlacing LH3 protein, native | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Nguyen, T.H, Singh, A.K, Albala-Perez, B, van Raaij, M.J. | | Deposit date: | 2016-05-26 | | Release date: | 2017-06-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of a Reptilian Adenovirus Reveals a Phage Tailspike Fold Stabilizing a Vertebrate Virus Capsid.
Structure, 25, 2017
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5G62
 | | S.pneumoniae ABC-transporter substrate binding protein FusA EF-hand mutant in complex with fructo-nystose | | Descriptor: | ABC TRANSPORTER, SUBSTRATE-BINDING PROTEIN, CALCIUM ION, ... | | Authors: | Culurgioni, S, Harris, G, Singh, A.K, King, S.J, Walsh, M.A. | | Deposit date: | 2016-06-10 | | Release date: | 2017-01-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structural Basis for Regulation and Specificity of Fructooligosaccharide Import in Streptococcus pneumoniae.
Structure, 25, 2017
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5G5N
 | | Structure of the snake adenovirus 1 hexon-interlacing LH3 protein, methylmercury chloride derivative | | Descriptor: | CHLORIDE ION, GLYCEROL, LH3 HEXON-INTERLACING CAPSID PROTEIN, ... | | Authors: | Nguyen, T.H, Singh, A.K, Albala-Perez, B, van Raaij, M.J. | | Deposit date: | 2016-05-26 | | Release date: | 2017-06-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of a Reptilian Adenovirus Reveals a Phage Tailspike Fold Stabilizing a Vertebrate Virus Capsid.
Structure, 25, 2017
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5G61
 | | S.pneumoniae ABC-transporter substrate binding protein FusA in complex with fructo-nystose | | Descriptor: | ABC TRANSPORTER, SUBSTRATE-BINDING PROTEIN, CALCIUM ION, ... | | Authors: | Culurgioni, S, Harris, G, Singh, A.K, King, S.J, Walsh, M.A. | | Deposit date: | 2016-06-10 | | Release date: | 2017-01-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Basis for Regulation and Specificity of Fructooligosaccharide Import in Streptococcus pneumoniae.
Structure, 25, 2017
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5G5Z
 | | S.pneumoniae ABC-transporter substrate binding protein FusA in complex with kestose | | Descriptor: | ABC TRANSPORTER, SUBSTRATE-BINDING PROTEIN, CALCIUM ION, ... | | Authors: | Culurgioni, S, Harris, G, Singh, A.K, King, S.J, Walsh, M.A. | | Deposit date: | 2016-06-10 | | Release date: | 2017-01-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structural Basis for Regulation and Specificity of Fructooligosaccharide Import in Streptococcus pneumoniae.
Structure, 25, 2017
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5G60
 | | S.pneumoniae ABC-transporter substrate binding protein FusA in complex with nystose | | Descriptor: | ABC TRANSPORTER, SUBSTRATE-BINDING PROTEIN, CALCIUM ION, ... | | Authors: | Culurgioni, S, Harris, G, Singh, A.K, King, S.J, Walsh, M.A. | | Deposit date: | 2016-06-10 | | Release date: | 2017-01-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structural Basis for Regulation and Specificity of Fructooligosaccharide Import in Streptococcus pneumoniae.
Structure, 25, 2017
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4QJQ
 | | Crystal structure of goat lactoperoxidase in complex with octopamine at 2.1 Angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2R-AMINO-1-HYDROXYETHYL)PHENOL, ... | | Authors: | Singh, R.P, Kushwaha, G.S, Singh, A.K, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2014-06-04 | | Release date: | 2014-06-18 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of goat lactoperoxidase in complex with octopamine at 2.1 Angstrom resolution
To be Published
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3ERH
 | | 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-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, IODIDE ION, ... | | Authors: | Sheikh, I.A, Singh, N, Singh, A.K, Sinha, M, Singh, S.B, 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 (2.4 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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6FQ4
 | | Structure of Chlamydial virulence factor TarP and vinculin head domain | | Descriptor: | TarP-VBS1, Vinculin | | Authors: | Whitewood, A.J, Singh, A.K, Brown, D.G, Goult, B.T. | | Deposit date: | 2018-02-13 | | Release date: | 2018-05-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Chlamydial virulence factor TarP mimics talin to disrupt the talin-vinculin complex.
FEBS Lett., 592, 2018
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4GM7
 | | Structure of cinnamic acid bound bovine lactoperoxidase at 2.6A resolution. | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Pandey, N, Singh, A.K, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2012-08-15 | | Release date: | 2012-09-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure of cinnamic acid bound bovine lactoperoxidase at 2.6A resolution
To be Published
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4ZU6
 | | 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: | C-terminal peptide from Serine acetyltransferase, Cysteine synthase, O-ACETYLSERINE, ... | | Authors: | Ekka, M.K, Singh, A.K, Kaushik, A, Kumaran, S. | | Deposit date: | 2015-05-15 | | Release date: | 2015-06-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Crystal Structure of O-Acetylserine Sulfhydrylase from Haemophilus inuen-zae in complex with pre-reactive o-acetyl serine and peptide inhibitor
To Be Published
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