Author results

6OE3
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CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH 5-(2-(2-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)ETHOXY)PHENOXY)-7-FLUORO-2-NAPHTHONITRILE (JLJ635), A NON-NUCLEOSIDE INHIBITOR
Descriptor:HIV-1 REVERSE TRANSCRIPTASE, P66 SUBUNIT, P51 SUBUNIT, ...
Authors:Bertoletti, N., Kudalkar, S.N., Anderson, K.S., Cisneros Trigo, J.A., Jorgensen, W.L.
Deposit date:2019-03-27
Release date:2019-05-15
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural and pharmacological evaluation of a novel non-nucleoside reverse transcriptase inhibitor as a promising long acting nanoformulation for treating HIV.
Antiviral Res., 167, 2019
6O5U
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AAC-VIA BOUND TO KANAMYCIN A
Descriptor:Aminoglycoside N(3)-acetyltransferase, KANAMYCIN A, MAGNESIUM ION
Authors:Kumar, P., Cuneo, M.J.
Deposit date:2019-03-04
Release date:2019-09-25
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Low-Barrier and Canonical Hydrogen Bonds Modulate Activity and Specificity of a Catalytic Triad.
Angew.Chem.Int.Ed.Engl., 58, 2019
6NUQ
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STAT3 CORE IN COMPLEX WITH COMPOUND SI109
Descriptor:Signal transducer and activator of transcription 3, [(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name)
Authors:Meagher, J.L., Stuckey, J.A.
Deposit date:2019-02-01
Release date:2019-12-04
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:A Potent and Selective Small-Molecule Degrader of STAT3 Achieves Complete Tumor Regression In Vivo.
Cancer Cell, 36, 2019
6NTI
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NEUTRON/X-RAY CRYSTAL STRUCTURE OF AAC-VIA BOUND TO KANAMYCIN B
Descriptor:Aminoglycoside N(3)-acetyltransferase, (1R,2S,3S,4R,6S)-4,6-DIAMINO-3-[(3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-HYDROXYCYCLOHEXYL 2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSIDE, MAGNESIUM ION
Authors:Cuneo, M.J., Kumar, P.
Deposit date:2019-01-29
Release date:2019-09-25
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (2.3 Å), NEUTRON DIFFRACTION
Cite:Low-Barrier and Canonical Hydrogen Bonds Modulate Activity and Specificity of a Catalytic Triad.
Angew.Chem.Int.Ed.Engl., 58, 2019
6NTJ
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NEUTRON/X-RAY CRYSTAL STRUCTURE OF AAC-VIA BOUND TO GENTAMICIN C1A
Descriptor:Aminoglycoside N(3)-acetyltransferase, (2R,3R,4R,5R)-2-((1S,2S,3R,4S,6R)-4,6-DIAMINO-3-((2R,3R,6S)-3-AMINO-6-(AMINOMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-2-HYDROXYCYCLOHEXYLOXY)-5-METHYL-4-(METHYLAMINO)-TETRAHYDRO-2H-PYRAN-3,5-DIOL, MAGNESIUM ION
Authors:Cuneo, M.J., Kumar, P.
Deposit date:2019-01-29
Release date:2019-09-25
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (1.9 Å), NEUTRON DIFFRACTION
Cite:Low-Barrier and Canonical Hydrogen Bonds Modulate Activity and Specificity of a Catalytic Triad.
Angew.Chem.Int.Ed.Engl., 58, 2019
6NP1
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PRODUCT STATE MIMICRY LEADS TO AMINOGLYCOSIDE DISCRIMINATION IN AN ANTIBIOTIC ACETYLTRANSFERASE
Descriptor:Aminoglycoside N(3)-acetyltransferase, MAGNESIUM ION
Authors:Kumar, P., Cuneo, M.J.
Deposit date:2019-01-17
Release date:2019-09-25
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Low-Barrier and Canonical Hydrogen Bonds Modulate Activity and Specificity of a Catalytic Triad.
Angew.Chem.Int.Ed.Engl., 58, 2019
6NP2
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AAC-VIA BOUND TO SISOMICIN
Descriptor:Aminoglycoside N(3)-acetyltransferase, (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside, MAGNESIUM ION
Authors:Kumar, P., Cuneo, M.J.
Deposit date:2019-01-17
Release date:2019-09-25
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Low-Barrier and Canonical Hydrogen Bonds Modulate Activity and Specificity of a Catalytic Triad.
Angew.Chem.Int.Ed.Engl., 58, 2019
6NP3
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AAC-VIA BOUND TO GENTAMICIN
Descriptor:Aminoglycoside N(3)-acetyltransferase, (2R,3R,4R,5R)-2-((1S,2S,3R,4S,6R)-4,6-DIAMINO-3-((2R,3R,6S)-3-AMINO-6-(AMINOMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-2-HYDROXYCYCLOHEXYLOXY)-5-METHYL-4-(METHYLAMINO)-TETRAHYDRO-2H-PYRAN-3,5-DIOL, MAGNESIUM ION
Authors:Kumar, P., Cuneo, M.J.
Deposit date:2019-01-17
Release date:2019-09-25
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Low-Barrier and Canonical Hydrogen Bonds Modulate Activity and Specificity of a Catalytic Triad.
Angew.Chem.Int.Ed.Engl., 58, 2019
6NP4
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AAC-VIA BOUND TO TOBRAMYCIN
Descriptor:Aminoglycoside N(3)-acetyltransferase, TOBRAMYCIN, MAGNESIUM ION
Authors:Kumar, P., Cuneo, M.J.
Deposit date:2019-01-17
Release date:2019-09-25
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (1.151 Å)
Cite:Low-Barrier and Canonical Hydrogen Bonds Modulate Activity and Specificity of a Catalytic Triad.
Angew.Chem.Int.Ed.Engl., 58, 2019
6NP5
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AAC-VIA BOUND TO KANAMYCIN B
Descriptor:Aminoglycoside N(3)-acetyltransferase, (1R,2S,3S,4R,6S)-4,6-DIAMINO-3-[(3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-HYDROXYCYCLOHEXYL 2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSIDE, MAGNESIUM ION
Authors:Kumar, P., Cuneo, M.J.
Deposit date:2019-01-17
Release date:2019-09-25
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (1.353 Å)
Cite:Low-Barrier and Canonical Hydrogen Bonds Modulate Activity and Specificity of a Catalytic Triad.
Angew.Chem.Int.Ed.Engl., 58, 2019
6NJS
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STAT3 CORE IN COMPLEX WITH COMPOUND SD36
Descriptor:Signal transducer and activator of transcription 3, [(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name)
Authors:Meagher, J.L., Stuckey, J.A.
Deposit date:2019-01-04
Release date:2019-12-04
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:A Potent and Selective Small-Molecule Degrader of STAT3 Achieves Complete Tumor Regression In Vivo.
Cancer Cell, 36, 2019
6MB4
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BINARY (SISOMICIN) STRUCTURE OF AAC-IIIB
Descriptor:Aac(3)-IIIb protein, (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside
Authors:Cuneo, M.J., Kumar, P.
Deposit date:2018-08-29
Release date:2018-11-07
Last modified:2018-12-05
Method:X-RAY DIFFRACTION (2.302 Å)
Cite:Encoding of Promiscuity in an Aminoglycoside Acetyltransferase.
J. Med. Chem., 61, 2018
6MB5
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AAC-IIIB BINARY WITH NEOMYCIN
Descriptor:Aac(3)-IIIb protein, NEOMYCIN
Authors:Cuneo, M.J., Kumar, P.
Deposit date:2018-08-29
Release date:2018-11-07
Last modified:2018-12-05
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Encoding of Promiscuity in an Aminoglycoside Acetyltransferase.
J. Med. Chem., 61, 2018
6MB6
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AAC-IIIB BINARY WITH COASH
Descriptor:Aac(3)-IIIb protein, COENZYME A, MALONATE ION
Authors:Cuneo, M.J., Kumar, P.
Deposit date:2018-08-29
Release date:2018-11-07
Last modified:2018-12-05
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Encoding of Promiscuity in an Aminoglycoside Acetyltransferase.
J. Med. Chem., 61, 2018
6MB7
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BINARY (PAROMOMYCIN) STRUCTURE OF AAC-IIIB
Descriptor:Aac(3)-IIIb protein, PAROMOMYCIN
Authors:Cuneo, M.J., Kumar, P.
Deposit date:2018-08-29
Release date:2018-11-07
Last modified:2018-12-05
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Encoding of Promiscuity in an Aminoglycoside Acetyltransferase.
J. Med. Chem., 61, 2018
6MB8
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APO STRUCTURE OF AAC-IIIB
Descriptor:Aac(3)-IIIb protein, CHLORIDE ION
Authors:Cuneo, M.J., Kumar, P.
Deposit date:2018-08-29
Release date:2018-11-07
Last modified:2018-12-05
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Encoding of Promiscuity in an Aminoglycoside Acetyltransferase.
J. Med. Chem., 61, 2018
6MB9
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TERNARY (NEOMYCIN/COA) STRUCTURE OF AAC-IIIB
Descriptor:Aac(3)-IIIb protein, COENZYME A, NONAETHYLENE GLYCOL, ...
Authors:Cuneo, M.J., Kumar, P.
Deposit date:2018-08-29
Release date:2018-11-07
Last modified:2018-12-05
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Encoding of Promiscuity in an Aminoglycoside Acetyltransferase.
J. Med. Chem., 61, 2018
6AAL
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CRYSTAL STRUCTURE OF PUTATIVE AMINO ACID BINDING PERIPLASMIC ABC TRANSPORTER PROTEIN FROM CANDIDATUS LIBERIBACTER ASIATICUS IN COMPLEX WITH ARGININE
Descriptor:Putative amino acid-binding periplasmic ABC transporter protein, 1,2-ETHANEDIOL, SULFATE ION, ...
Authors:Kumar, P., Kesari, P., Ghosh, D.K., Kumar, P., Sharma, A.K.
Deposit date:2018-07-18
Release date:2019-06-12
Last modified:2019-09-18
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structures of a putative periplasmic cystine-binding protein from Candidatus Liberibacter asiaticus: insights into an adapted mechanism of ligand binding.
Febs J., 286, 2019
6AA1
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CRYSTAL STRUCTURE OF PUTATIVE AMINO ACID BINDING PERIPLASMIC ABC TRANSPORTER PROTEIN FROM CANDIDATUS LIBERIBACTER ASIATICUS BOUND WITH CITRATE
Descriptor:Putative amino acid-binding periplasmic ABC transporter protein, GLYCEROL, 1,2-ETHANEDIOL, ...
Authors:Kumar, P., Kesari, P., Ghosh, D.K., Kumar, P., Sharma, A.K.
Deposit date:2018-07-16
Release date:2019-06-12
Last modified:2019-09-18
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Crystal structures of a putative periplasmic cystine-binding protein from Candidatus Liberibacter asiaticus: insights into an adapted mechanism of ligand binding.
Febs J., 286, 2019
6A8S
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CRYSTAL STRUCTURE OF THE PUTATIVE AMINO ACID-BINDING PERIPLASMIC ABC TRANSPORTER PROTEIN FROM CANDIDATUS LIBERIBACTER ASIATICUS IN COMPLEX WITH CYSTEINE
Descriptor:Putative amino acid-binding periplasmic ABC transporter protein, SULFATE ION, 1,2-ETHANEDIOL, ...
Authors:Kumar, P., Kesari, P., Ghosh, D.K., Kumar, P., Sharma, A.K.
Deposit date:2018-07-10
Release date:2019-06-12
Last modified:2019-09-18
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Crystal structures of a putative periplasmic cystine-binding protein from Candidatus Liberibacter asiaticus: insights into an adapted mechanism of ligand binding.
Febs J., 286, 2019
6A80
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CRYSTAL STRUCTURE OF PUTATIVE AMINO ACID BINDING PERIPLASMIC ABC TRANSPORTER PROTEIN FROM CANDIDATUS LIBERIBACTER ASIATICUS IN COMPLEX WITH CYSTINE
Descriptor:Putative amino acid-binding periplasmic ABC transporter protein, 1,2-ETHANEDIOL, GLYCEROL, ...
Authors:Kumar, P., Kesari, P., Ghosh, D.K., Kumar, P., Sharma, A.K.
Deposit date:2018-07-05
Release date:2019-06-12
Last modified:2019-09-18
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Crystal structures of a putative periplasmic cystine-binding protein from Candidatus Liberibacter asiaticus: insights into an adapted mechanism of ligand binding.
Febs J., 286, 2019
6DGB
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CRYSTAL STRUCTURE OF THE C-TERMINAL CATALYTIC DOMAIN OF IS1535 TNPA, AN IS607-LIKE SERINE RECOMBINASE
Descriptor:IS607 family transposase IS1535
Authors:Chen, W.Y., Hancock, S.P., Cascio, D., Johnson, R.C.
Deposit date:2018-05-17
Release date:2018-07-18
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.52 Å)
Cite:Multiple serine transposase dimers assemble the transposon-end synaptic complex during IS607-family transposition.
Elife, 7, 2018
6DGC
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CRYSTAL STRUCTURE OF THE C-TERMINAL CATALYTIC DOMAIN OF ISC1926 TNPA, AN IS607-LIKE SERINE RECOMBINASE
Descriptor:ISC1926 TnpA C-terminal catalytic domain
Authors:Hancock, S.P., Kumar, P., Cascio, D., Johnson, R.C.
Deposit date:2018-05-17
Release date:2018-07-18
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.92 Å)
Cite:Multiple serine transposase dimers assemble the transposon-end synaptic complex during IS607-family transposition.
Elife, 7, 2018
5ZH8
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CRYSTAL STRUCTURE OF FMTA FROM STAPHYLOCOCCUS AUREUS AT 2.58 A
Descriptor:Protein FmtA, GLYCEROL
Authors:Dalal, V., Kumar, P., Golemi-Kotra, D., Kumar, P.
Deposit date:2018-03-12
Release date:2019-07-17
Last modified:2019-08-28
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Repurposing an Ancient Protein Core Structure: Structural Studies on FmtA, a Novel Esterase of Staphylococcus aureus.
J.Mol.Biol., 431, 2019
5ZHA
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STRUCTURE OF Y68F MUTANT MN-BOUND PERIPLASMIC METAL BINDING PROTEIN FROM CANDIDATUS LIBERIBACTER ASIATICUS
Descriptor:Periplasmic solute binding protein, MANGANESE (II) ION, GLYCEROL, ...
Authors:Saini, G., Sharma, N., Dalal, V., Kumar, P., Sharma, A.K.
Deposit date:2018-03-12
Release date:2018-10-03
Last modified:2018-10-10
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:The analysis of subtle internal communications through mutation studies in periplasmic metal uptake protein CLas-ZnuA2
J. Struct. Biol., 204, 2018