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3NXX
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Preferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro-2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase
Descriptor: 5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Cody, V.
Deposit date:2010-07-14
Release date:2010-12-15
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase.
Acta Crystallogr.,Sect.D, 66, 2010
3PLZ
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Human LRH1 LBD bound to GR470
Descriptor: (3aS,6aR)-5-[(4E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydropentalen-3a(1H)-amine, 1,2-ETHANEDIOL, FTZ-F1 related protein, ...
Authors:Williams, S.P, Xu, R, Zuercher, W.J.
Deposit date:2010-11-15
Release date:2011-03-30
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Small Molecule Agonists of the Orphan Nuclear Receptors Steroidogenic Factor-1 (SF-1, NR5A1) and Liver Receptor Homologue-1 (LRH-1, NR5A2).
J.Med.Chem., 54, 2011
5CXI
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Crystal structure of Mycobacterium tuberculosis KstR in complex with 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA (4-BNC-CoA)
Descriptor: 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA, HTH-type transcriptional repressor KstR
Authors:Ho, N.A.T, Dawes, S, Kendall, S, Casabon, I, Crowe, A.M, Baker, E.N, Eltis, L.D, Lott, J.S, TB Structural Genomics Consortium (TBSGC)
Deposit date:2015-07-29
Release date:2016-02-17
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:The Structure of the Transcriptional Repressor KstR in Complex with CoA Thioester Cholesterol Metabolites Sheds Light on the Regulation of Cholesterol Catabolism in Mycobacterium tuberculosis.
J.Biol.Chem., 291, 2016
7YCE
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KRas G12C in complex with Compound 7b
Descriptor: 1-[7-[6-chloranyl-2-(1-ethylpiperidin-4-yl)oxy-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ...
Authors:Amano, Y.
Deposit date:2022-07-01
Release date:2022-08-10
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery and biological evaluation of 1-{2,7-diazaspiro[3.5]nonan-2-yl}prop-2-en-1-one derivatives as covalent inhibitors of KRAS G12C with favorable metabolic stability and anti-tumor activity.
Bioorg.Med.Chem., 71, 2022
7YCC
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KRas G12C in complex with Compound 5c
Descriptor: 1-[7-[6-chloranyl-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ...
Authors:Amano, Y.
Deposit date:2022-07-01
Release date:2022-08-10
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Discovery and biological evaluation of 1-{2,7-diazaspiro[3.5]nonan-2-yl}prop-2-en-1-one derivatives as covalent inhibitors of KRAS G12C with favorable metabolic stability and anti-tumor activity.
Bioorg.Med.Chem., 71, 2022
3NXO
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Perferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase
Descriptor: 5-[(1Z)-2-(2-methoxyphenyl)-3-methylbut-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Cody, V.
Deposit date:2010-07-14
Release date:2010-12-01
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase.
Acta Crystallogr.,Sect.D, 66, 2010
3NXV
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Preferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase
Descriptor: 5-[(1E)-2-(2-methoxyphenyl)hex-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Cody, V.
Deposit date:2010-07-14
Release date:2010-12-01
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase.
Acta Crystallogr.,Sect.D, 66, 2010
3NXY
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Preferential Selection of Isomer Binding from Chiral Mixtures: Alernate Binding Modes Observed fro the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase
Descriptor: 5-[(1E,3R)-2-(2-methoxyphenyl)-3-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Cody, V.
Deposit date:2010-07-14
Release date:2010-12-15
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase.
Acta Crystallogr.,Sect.D, 66, 2010
8GDI
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X-ray crystal structure of CYP124A1 from Mycobacterium Marinum in complex with 7-ketocholesterol
Descriptor: (3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one, Cytochrome P450 124A1, PROTOPORPHYRIN IX CONTAINING FE
Authors:Ghith, A, Bruning, J.B, Bell, S.G.
Deposit date:2023-03-06
Release date:2023-05-24
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:The oxidation of cholesterol derivatives by the CYP124 and CYP142 enzymes from Mycobacterium marinum.
J.Steroid Biochem.Mol.Biol., 231, 2023
5JVD
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BU of 5jvd by Molmil
Tubulin-TUB092 complex
Descriptor: (2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ...
Authors:Canela, M.-D, Noppen, S, Bueno, O, Prota, A.E, Bargsten, K, Saez-Calvo, G, Jimeno, M.-L, Benkheil, M, Ribatti, D, Velazquez, S, Camarasa, M.-J, Diaz, J.F, Steinmetz, M.O, Priego, E.-M, Perez-Perez, M.-J, Liekens, S.
Deposit date:2016-05-11
Release date:2016-06-08
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.393 Å)
Cite:Antivascular and antitumor properties of the tubulin-binding chalcone TUB091.
Oncotarget, 8, 2017
7LOB
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BU of 7lob by Molmil
T4 lysozyme mutant L99A in complex with 1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene
Descriptor: 1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ...
Authors:Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K.
Deposit date:2021-02-09
Release date:2021-05-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
8AM6
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Cyclohexanone dehydrogenase (CDH) from Alicycliphilus denitrificans K601 complexed with dehydrogenated substrate cyclohex-2-en-1-one - inactive mutant (Y195F)
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, Fumarate reductase/succinate dehydrogenase flavoprotein domain protein, GLYCEROL, ...
Authors:Prior, S.H, Taylor, E.J.
Deposit date:2022-08-02
Release date:2024-02-14
Last modified:2024-04-10
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Rational design of a cyclohexanone dehydrogenase for enhanced alpha , beta-desaturation and substrate specificity.
Chem Sci, 15, 2024
8UN5
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BU of 8un5 by Molmil
KRAS-G13D-GDP in complex with Cpd38 ((E)-1-((3S)-4-(7-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-6-chloro-8-fluoro-2-(((S)-2-methylenetetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)quinazolin-4-yl)-3-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one)
Descriptor: (2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one, GLYCEROL, GTPase KRas, ...
Authors:Ultsch, M.H.
Deposit date:2023-10-18
Release date:2023-12-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Structure-Based Design and Evaluation of Reversible KRAS G13D Inhibitors.
Acs Med.Chem.Lett., 15, 2024
8UN3
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KRAS-G13D-GDP in complex with Cpd5 (1-((S)-10-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-11-chloro-7-(((2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl)methoxy)-3,4,13,13a-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-2(1H)-yl)prop-2-en-1-one)
Descriptor: 1,2-ETHANEDIOL, 1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one, CHLORIDE ION, ...
Authors:Ultsch, M.H.
Deposit date:2023-10-18
Release date:2023-12-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Structure-Based Design and Evaluation of Reversible KRAS G13D Inhibitors.
Acs Med.Chem.Lett., 15, 2024
8UN4
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KRAS-G13D-GDP in complex with Cpd36 ((E)-1-((3S)-4-(7-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-6-chloro-8-fluoro-2-(((S)-2-methylenetetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)quinazolin-4-yl)-3-methylpiperazin-1-yl)-3-(4-((dimethylamino)methyl)-5-methylpyridin-2-yl)prop-2-en-1-one)
Descriptor: (2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-{4-[(dimethylamino)methyl]-5-methylpyridin-2-yl}prop-2-en-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Ultsch, M.H.
Deposit date:2023-10-18
Release date:2023-12-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Structure-Based Design and Evaluation of Reversible KRAS G13D Inhibitors.
Acs Med.Chem.Lett., 15, 2024
8U0M
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Crystal structure of isopentenyl phosphate kinase from Thermococcus paralvinellae bound to (E)-2-methylbut-2-en-1-yl monophosphate and ATP
Descriptor: (2E)-2-methylbut-2-en-1-yl dihydrogen phosphate, ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ...
Authors:Singh, S, Thomas, L.M, Johnson, B.P, Brown, S.
Deposit date:2023-08-29
Release date:2024-02-21
Last modified:2024-06-12
Method:X-RAY DIFFRACTION (2.54 Å)
Cite:Ternary complexes of isopentenyl phosphate kinase from Thermococcus paralvinellae reveal molecular determinants of non-natural substrate specificity.
Proteins, 92, 2024
8U0L
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Crystal structure of isopentenyl phosphate kinase from Thermococcus paralvinellae bound to (E)-But-2-en-1-yl monophosphate and ADP
Descriptor: (2E)-but-2-en-1-yl dihydrogen phosphate, ADENOSINE-5'-DIPHOSPHATE, Isopentenyl phosphate kinase
Authors:Singh, S, Thomas, L.M, Johnson, B.P, Brown, S.
Deposit date:2023-08-29
Release date:2024-02-21
Last modified:2024-06-12
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Ternary complexes of isopentenyl phosphate kinase from Thermococcus paralvinellae reveal molecular determinants of non-natural substrate specificity.
Proteins, 92, 2024
2KK2
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BU of 2kk2 by Molmil
NMR solution structure of the pheromone En-A1 from Euplotes nobilii
Descriptor: En-A1
Authors:Pedrini, B, Alimenti, C, Vallesi, A, Luporini, P, Wuthrich, K.
Deposit date:2009-06-15
Release date:2010-05-12
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Antarctic and Arctic populations of the ciliate Euplotes nobilii show common pheromone-mediated cell-cell signaling and cross-mating.
Proc.Natl.Acad.Sci.USA, 108, 2011
5FSC
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BU of 5fsc by Molmil
Structure of tectonin 2 from Laccaria bicolor in complex with allyl- alpha_4-methyl-mannoside
Descriptor: MAGNESIUM ION, TECTONIN 2, prop-2-en-1-yl 4-O-methyl-alpha-D-mannopyranoside
Authors:Sommer, R, Bleuer, S, Titz, A, Kunzler, M, Varrot, A.
Deposit date:2016-01-04
Release date:2017-03-29
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal Structures of Fungal Tectonin in Complex with O-Methylated Glycans Suggest Key Role in Innate Immune Defense.
Structure, 26, 2018
2XFF
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BU of 2xff by Molmil
Crystal structure of Barley Beta-Amylase complexed with acarbose
Descriptor: 1,2-ETHANEDIOL, 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-beta-D-glucopyranose, BETA-AMYLASE
Authors:Rejzek, M, Stevenson, C.E.M, Southard, A.M, Stanley, D, Denyer, K, Smith, A.M, Naldrett, M.J, Lawson, D.M, Field, R.A.
Deposit date:2010-05-28
Release date:2010-12-01
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.309 Å)
Cite:Chemical Genetics and Cereal Starch Metabolism: Structural Basis of the Non-Covalent and Covalent Inhibition of Barley Beta-Amylase.
Mol.Biosyst., 7, 2011
3JYR
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Crystal structures of the GacH receptor of Streptomyces glaucescens GLA.O in the unliganded form and in complex with acarbose and an acarbose homolog. Comparison with acarbose-loaded maltose binding protein of Salmonella typhimurium.
Descriptor: 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, Maltose-binding periplasmic protein
Authors:Vahedi-Faridi, A, Licht, A, Bulut, H, Schneider, E.
Deposit date:2009-09-22
Release date:2010-02-16
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Crystal Structures of the Solute Receptor GacH of Streptomyces glaucescens in Complex with Acarbose and an Acarbose Homolog: Comparison with the Acarbose-Loaded Maltose-Binding Protein of Salmonella typhimurium.
J.Mol.Biol., 397, 2010
1BG9
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BARLEY ALPHA-AMYLASE WITH SUBSTRATE ANALOGUE ACARBOSE
Descriptor: 1,4-ALPHA-D-GLUCAN GLUCANOHYDROLASE, 4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-beta-D-glucopyranose, 4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enopyranose-(1-4)-beta-D-glucopyranose, ...
Authors:Kadziola, A, Haser, R.
Deposit date:1998-06-05
Release date:1999-06-15
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Molecular structure of a barley alpha-amylase-inhibitor complex: implications for starch binding and catalysis.
J.Mol.Biol., 278, 1998
5X7Q
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Crystal structure of Paenibacillus sp. 598K alpha-1,6-glucosyltransferase complexed with maltohexaose
Descriptor: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, ...
Authors:Fujimoto, Z, Kishine, N, Suzuki, N, Momma, M, Ichinose, H, Kimura, A, Funane, K.
Deposit date:2017-02-27
Release date:2017-07-26
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Carbohydrate-binding architecture of the multi-modular alpha-1,6-glucosyltransferase from Paenibacillus sp. 598K, which produces alpha-1,6-glucosyl-alpha-glucosaccharides from starch
Biochem. J., 474, 2017
1HX0
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Structure of pig pancreatic alpha-amylase complexed with the "truncate" acarbose molecule (pseudotrisaccharide)
Descriptor: 1,2-ETHANEDIOL, 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, ALPHA AMYLASE (PPA), ...
Authors:Qian, M, Payan, F.
Deposit date:2001-01-11
Release date:2001-08-08
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Enzyme-catalyzed condensation reaction in a mammalian alpha-amylase. High-resolution structural analysis of an enzyme-inhibitor complex
Biochemistry, 40, 2001
1G94
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CRYSTAL STRUCTURE ANALYSIS OF THE TERNARY COMPLEX BETWEEN PSYCHROPHILIC ALPHA AMYLASE FROM PSEUDOALTEROMONAS HALOPLANCTIS IN COMPLEX WITH A HEPTA-SACCHARIDE AND A TRIS MOLECULE
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enopyranose-(1-4)-alpha-D-glucopyranose, 4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, ...
Authors:Aghajari, N, Roth, M, Haser, R.
Deposit date:2000-11-22
Release date:2001-12-12
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Crystallographic evidence of a transglycosylation reaction: ternary complexes of a psychrophilic alpha-amylase.
Biochemistry, 41, 2002

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