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8B34
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BU of 8b34 by Molmil
Structure of Human Aldose Reductase Mutant A299G with a Citrate Molecule Bound in the Anion Binding Pocket
Descriptor: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Hubert, L.-S, Heine, A, Klebe, G.
Deposit date:2022-09-15
Release date:2023-09-27
Method:X-RAY DIFFRACTION (0.97 Å)
Cite:Structure of Human Aldose Reductase Mutant A299G with a Citrate Molecule Bound in the Anion Binding Pocket
To Be Published
8B3R
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BU of 8b3r by Molmil
Human Aldose Reductase Mutant A299G/L300G in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
Descriptor: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Hubert, L.-S, Heine, A, Klebe, G.
Deposit date:2022-09-16
Release date:2023-09-27
Method:X-RAY DIFFRACTION (0.96 Å)
Cite:Human Aldose Reductase Mutant A299G/L300G in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
To Be Published
8B66
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BU of 8b66 by Molmil
Human Aldose Reductase Mutant A299G in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
Descriptor: 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldo-keto reductase family 1 member B1, CITRIC ACID, ...
Authors:Hubert, L.-S, Heine, A, Klebe, G.
Deposit date:2022-09-26
Release date:2023-10-11
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:Human Aldose Reductase Mutant A299G in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
To Be Published
5UTJ
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BU of 5utj by Molmil
Crystal Structure of TGT in complex with 2,6-dioxy-8-azapurine, 2,6-dioxy-8-azapurine, 2,6-dioxy-8-azapurine
Descriptor: 8-AZAXANTHINE, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
Authors:Hassaan, E, Heine, A, Klebe, G.
Deposit date:2017-02-15
Release date:2018-03-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.549 Å)
Cite:Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies.
Chemmedchem, 15, 2020
5V3C
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BU of 5v3c by Molmil
Crystal structure of TGT in complex with 4-(aminomethane)cyclohexane-1-carboxylic acid
Descriptor: DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, Queuine tRNA-ribosyltransferase, ...
Authors:Hassaan, E, Heine, A, Klebe, G.
Deposit date:2017-03-07
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.419 Å)
Cite:Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies.
Chemmedchem, 15, 2020
5UTI
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BU of 5uti by Molmil
Crystal Structure of TGT in complex with fragment in preQ1 pocket
Descriptor: DIMETHYL SULFOXIDE, L-CANAVANINE, Queuine tRNA-ribosyltransferase, ...
Authors:Hassaan, E, Heine, A, Klebe, G.
Deposit date:2017-02-15
Release date:2018-03-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies.
Chemmedchem, 15, 2020
7BAR
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BU of 7bar by Molmil
Crystal structure of the cAMP-dependent protein kinase A with a chiral ligand (S- and E-configuration, soaked)
Descriptor: (S,E)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium, cAMP-dependent protein kinase catalytic subunit alpha
Authors:Oebbeke, M, Heine, A, Klebe, G.
Deposit date:2020-12-16
Release date:2022-01-12
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Crystal structure of the cAMP-dependent protein kinase A with a chiral ligand (S- and E-configuration, soaked)
To Be Published
7BAQ
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BU of 7baq by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with a chiral ligand (S- and E-configuration) and PKI (5-24)
Descriptor: (S,E)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
Authors:Oebbeke, M, Heine, A, Klebe, G.
Deposit date:2020-12-16
Release date:2022-01-12
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Crystal structure of the cAMP-dependent protein kinase A cocrystallized with a chiral ligand (S- and E-configuration) and PKI (5-24)
To Be Published
7BB0
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BU of 7bb0 by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with NAT22-366511 and PKI (5-24)
Descriptor: (R)-3,3-dimethyl-5-oxo-5-(6-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)pentanoic acid, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
Authors:Oebbeke, M, Mueller, J, Glinca, S, Heine, A, Klebe, G.
Deposit date:2020-12-16
Release date:2022-01-12
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Crystal structure of the cAMP-dependent protein kinase A cocrystallized with NAT22-366511 and PKI (5-24)
To Be Published
8B2U
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BU of 8b2u by Molmil
Crystal structure of SUDV VP40 in complex with salicylic acid
Descriptor: 2-HYDROXYBENZOIC ACID, Matrix protein VP40
Authors:Werner, A.-D, Krapoth, N, Norris, M.J, Heine, A, Klebe, G, Ollmann Saphire, E, Becker, S.
Deposit date:2022-09-14
Release date:2023-09-27
Last modified:2024-08-14
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Development of a Crystallographic Screening to Identify Sudan Virus VP40 Ligands.
Acs Omega, 9, 2024
8B1S
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BU of 8b1s by Molmil
co-crystal of SUDV VP40 with salicylic acid
Descriptor: 2-HYDROXYBENZOIC ACID, Matrix protein VP40
Authors:Werner, A.-D, Krapoth, N, Norris, M.J, Heine, A, Klebe, G, Ollmann Saphire, E, Becker, S.
Deposit date:2022-09-12
Release date:2023-09-27
Last modified:2024-08-14
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Development of a Crystallographic Screening to Identify Sudan Virus VP40 Ligands.
Acs Omega, 9, 2024
2PDH
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BU of 2pdh by Molmil
Human aldose reductase mutant L300P complexed with uracil-type inhibitor at 1.45 A.
Descriptor: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID
Authors:Steuber, H, Heine, A, Klebe, G.
Deposit date:2007-03-31
Release date:2008-04-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
7NHW
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BU of 7nhw by Molmil
Crystal structure of a shortened IpgC variant in complex with chlorzoxazone
Descriptor: CHLORIDE ION, CHLORZOXAZONE, Chaperone protein IpgC, ...
Authors:Gardonyi, M, Heine, A, Klebe, G.
Deposit date:2021-02-11
Release date:2022-03-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Crystal structure of a shortened IpgC variant in complex with chlorzoxazone
To be published
7NL8
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BU of 7nl8 by Molmil
Crystal structure of a shortened IpgC variant in complex with 3-methylbenzohydrazide
Descriptor: 3-methylbenzohydrazide, CHLORIDE ION, Chaperone protein IpgC, ...
Authors:Gardonyi, M, Heine, A, Klebe, G.
Deposit date:2021-02-22
Release date:2022-03-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Crystal structure of a shortened IpgC variant in complex with 3-methylbenzohydrazide
To be published
8OZ2
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BU of 8oz2 by Molmil
Human Aldose Reductase Mutant A299G/L300A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
Descriptor: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Klee, L.-S, Heine, A, Klebe, G.
Deposit date:2023-05-08
Release date:2024-05-15
Method:X-RAY DIFFRACTION (1.04 Å)
Cite:Human Aldose Reductase Mutant A299G/L300A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
To Be Published
8P2R
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BU of 8p2r by Molmil
Human Aldose Reductase Mutant A299G/L300A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
Descriptor: 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldo-keto reductase family 1 member B1, CITRIC ACID, ...
Authors:Klee, L.-S, Heine, A, Klebe, G.
Deposit date:2023-05-16
Release date:2024-06-12
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Human Aldose Reductase Mutant A299G/L300A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
To Be Published
2PDN
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BU of 2pdn by Molmil
Human aldose reductase mutant S302R complexed with uracil-type inhibitor.
Descriptor: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID
Authors:Steuber, H, Heine, A, Klebe, G.
Deposit date:2007-04-01
Release date:2008-04-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
2PD5
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BU of 2pd5 by Molmil
Human aldose reductase mutant V47I complexed with zopolrestat
Descriptor: 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Steuber, H, Heine, A, Klebe, G.
Deposit date:2007-03-31
Release date:2008-04-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
2PDC
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BU of 2pdc by Molmil
Human aldose reductase mutant F121P complexed with IDD393.
Descriptor: (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Steuber, H, Heine, A, Klebe, G.
Deposit date:2007-03-31
Release date:2008-04-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
2PDK
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BU of 2pdk by Molmil
Human aldose reductase mutant L301M complexed with sorbinil.
Descriptor: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SORBINIL
Authors:Steuber, H, Heine, A, Klebe, G.
Deposit date:2007-04-01
Release date:2008-04-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
2PDG
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BU of 2pdg by Molmil
Human aldose reductase with uracil-type inhibitor at 1.42A.
Descriptor: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID
Authors:Steuber, H, Heine, A, Klebe, G.
Deposit date:2007-03-31
Release date:2008-04-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
2PDJ
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BU of 2pdj by Molmil
Human aldose reductase mutant L300A complexed with IDD393.
Descriptor: (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Steuber, H, Heine, A, Klebe, G.
Deposit date:2007-04-01
Release date:2008-04-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
2PDW
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BU of 2pdw by Molmil
Human aldose reductase mutant C303D complexed with fidarestat.
Descriptor: (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Steuber, H, Heine, A, Klebe, G.
Deposit date:2007-04-01
Release date:2008-04-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
2PDQ
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BU of 2pdq by Molmil
Human aldose reductase mutant C303D complexed with uracil-type inhibitor.
Descriptor: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID
Authors:Steuber, H, Heine, A, Klebe, G.
Deposit date:2007-04-01
Release date:2008-04-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
2PDM
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BU of 2pdm by Molmil
Human aldose reductase mutant S302R complexed with zopolrestat.
Descriptor: 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Steuber, H, Heine, A, Klebe, G.
Deposit date:2007-04-01
Release date:2008-04-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008

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