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PDB: 1653 results
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
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
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
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
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
2PDU
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BU of 2pdu by Molmil
Human aldose reductase mutant C303D 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 (1.55 Å)
Cite:Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
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
4D91
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BU of 4d91 by Molmil
Thermolysin In Complex With DMSO And Acetate
Descriptor: ACETATE ION, CALCIUM ION, DIMETHYL SULFOXIDE, ...
Authors:Biela, A, Heine, A, Klebe, G.
Deposit date:2012-01-11
Release date:2013-01-16
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Thermolysin Inhibition
To be Published
4D9W
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BU of 4d9w by Molmil
Thermolysin In Complex With UBTLN32
Descriptor: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Biela, A, Heine, A, Klebe, G.
Deposit date:2012-01-12
Release date:2013-01-16
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.381 Å)
Cite:Thermolysin Inhibition
To be Published
7PE0
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BU of 7pe0 by Molmil
Crystal structure of IpgC in complex with J52
Descriptor: 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide, CHLORIDE ION, Chaperone protein IpgC, ...
Authors:Gardonyi, M, Heine, A, Klebe, G.
Deposit date:2021-08-09
Release date:2022-08-24
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Crystal structure of IpgC in complex with J52
To be published
7NRG
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BU of 7nrg by Molmil
Crystal structure of a shortened IpgC variant in complex with (1R)-2-amino-1-(4-fluorophenyl)ethanol
Descriptor: (1R)-2-amino-1-(4-fluorophenyl)ethanol, CHLORIDE ION, Chaperone protein IpgC, ...
Authors:Gardonyi, M, Heine, A, Klebe, G.
Deposit date:2021-03-03
Release date:2022-03-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Crystal structure of a shortened IpgC variant in complex with (1R)-2-amino-1-(4-fluorophenyl)ethanol
To Be Published
7O04
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BU of 7o04 by Molmil
Crystal structure of a shortened IpgC variant in complex with [(2-chloro-5-nitrophenyl)methyl](methyl)amine
Descriptor: 1-(2-chloro-5-nitrophenyl)-N-methylmethanamine, CHLORIDE ION, Chaperone protein IpgC, ...
Authors:Gardonyi, M, Heine, A, Klebe, G.
Deposit date:2021-03-25
Release date:2022-04-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Crystal structure of a shortened IpgC variant in complex with [(2-chloro-5-nitrophenyl)methyl](methyl)amine
To be published
7O6S
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BU of 7o6s by Molmil
Crystal structure of a shortened IpgC variant in complex with N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopentanamine
Descriptor: CHLORIDE ION, Chaperone protein IpgC, DI(HYDROXYETHYL)ETHER, ...
Authors:Gardonyi, M, Heine, A, Klebe, G.
Deposit date:2021-04-12
Release date:2022-04-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Crystal structure of a shortened IpgC variant in complex with N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopentanamine
To be published
8Q4B
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BU of 8q4b by Molmil
Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-163.1)
Descriptor: (3~{R},5~{R})-3-[2-[[ethynyl(methyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ...
Authors:Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
Deposit date:2023-08-05
Release date:2024-08-14
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
7OWV
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BU of 7owv by Molmil
Crystal structure of IpgC in complex with a follow-up compound based on J20
Descriptor: 3-(4-chlorophenyl)-5-methylsulfanyl-1~{H}-pyrazole-4-carbonitrile, CHLORIDE ION, Chaperone protein IpgC, ...
Authors:Gardonyi, M, Heine, A, Klebe, G.
Deposit date:2021-06-19
Release date:2022-07-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Crystal structure of IpgC in complex with a follow-up compound based on J20
To be published
7P42
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BU of 7p42 by Molmil
Crystal structure of IpgC in complex with a follow-up compound based on J2
Descriptor: 2-(4,6-dimethylpyrimidin-2-yl)-3H-isoindol-1-imine, CHLORIDE ION, Chaperone protein IpgC, ...
Authors:Gardonyi, M, Heine, A, Klebe, G.
Deposit date:2021-07-09
Release date:2022-07-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Crystal structure of IpgC in complex with a follow-up compound based on J2
To be published
7PEF
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BU of 7pef by Molmil
Crystal structure of IpgC in complex with DMSO
Descriptor: CHLORIDE ION, Chaperone protein IpgC, DIMETHYL SULFOXIDE, ...
Authors:Gardonyi, M, Heine, A, Klebe, G.
Deposit date:2021-08-10
Release date:2022-08-24
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Crystal structure of IpgC in complex with DMSO
To be published
2NQZ
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BU of 2nqz by Molmil
Trna-guanine transglycosylase (TGT) mutant in complex with 7-deaza-7-aminomethyl-guanine
Descriptor: 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Tidten, N, Heine, A, Reuter, K, Klebe, G.
Deposit date:2006-11-01
Release date:2007-11-13
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor
Plos One, 8, 2013

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PDB entries from 2024-11-06

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