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5OA6
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BU of 5oa6 by Molmil
Crystal structure of ScGas2 in complex with compound 12
Descriptor: (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-quinolin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol, 1,2-ETHANEDIOL, 1,3-beta-glucanosyltransferase GAS2, ...
Authors:Delso, I, Valero-Gonzalez, J, Gomollon-Bel, F, Castro-Lopez, J, Fang, W, Navratilova, I, Van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R.
Deposit date:2017-06-21
Release date:2018-05-02
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Inhibitors against Fungal Cell Wall Remodeling Enzymes.
ChemMedChem, 13, 2018
5O9O
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BU of 5o9o by Molmil
Crystal structure of ScGas2 in complex with compound 7.
Descriptor: (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-(naphthalen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol, 1,2-ETHANEDIOL, 1,3-beta-glucanosyltransferase GAS2
Authors:Delso, I, Valero-Gonzalez, J, Fang, W, Gomollon-Bel, F, Castro-Lopez, J, Navratilova, I, van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R.
Deposit date:2017-06-19
Release date:2018-05-02
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Inhibitors against Fungal Cell Wall Remodeling Enzymes.
ChemMedChem, 13, 2018
5O9Y
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BU of 5o9y by Molmil
Crystal structure of ScGas2 in complex with compound 11
Descriptor: (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-pyridin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol, 1,2-ETHANEDIOL, 1,3-beta-glucanosyltransferase GAS2, ...
Authors:Delso, I, Valero-Gonzalez, J, Gomollon-Bel, F, Castro-Lopez, J, Fang, W, Navratilova, I, Van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R.
Deposit date:2017-06-20
Release date:2018-05-02
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Inhibitors against Fungal Cell Wall Remodeling Enzymes.
ChemMedChem, 13, 2018
5O9Q
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BU of 5o9q by Molmil
Crystal structure of ScGas2 in complex with compound 6
Descriptor: (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(phenylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol, 1,3-beta-glucanosyltransferase GAS2, beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose
Authors:Delso, I, Valero-Gonzalez, J, Gomollon-Bel, F, Castro-Lopez, J, Fang, W, Navratilova, I, Van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R.
Deposit date:2017-06-20
Release date:2018-05-02
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Inhibitors against Fungal Cell Wall Remodeling Enzymes.
ChemMedChem, 13, 2018
5O9R
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BU of 5o9r by Molmil
Crystal structure of ScGas2 in complex with compound 9
Descriptor: (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(thiophen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol, 1,2-ETHANEDIOL, 1,3-beta-glucanosyltransferase GAS2, ...
Authors:Delso, I, Valero-Gonzalez, J, Gomollon-Bel, F, Castro-Lopez, J, Fang, W, Navratilova, I, Van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R.
Deposit date:2017-06-20
Release date:2018-05-02
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Inhibitors against Fungal Cell Wall Remodeling Enzymes.
ChemMedChem, 13, 2018
5OA2
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BU of 5oa2 by Molmil
Crystal structure of ScGas2 in complex with compound 8
Descriptor: 1,2-ETHANEDIOL, 1,3-beta-glucanosyltransferase GAS2, SULFATE ION, ...
Authors:Delso, I, Valero-Gonzalez, J, Gomollon-Bel, F, Castro-Lopez, J, Fang, W, Navratilova, I, Van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R.
Deposit date:2017-06-20
Release date:2018-05-02
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Inhibitors against Fungal Cell Wall Remodeling Enzymes.
ChemMedChem, 13, 2018
5O6C
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BU of 5o6c by Molmil
Crystal Structure of a threonine-selective RCR E3 ligase
Descriptor: E3 ubiquitin-protein ligase MYCBP2, ZINC ION
Authors:Pao, K.-C, Rafie, K.Z, van Aalten, D, Virdee, S.
Deposit date:2017-06-06
Release date:2018-04-18
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Activity-based E3 ligase profiling uncovers an E3 ligase with esterification activity.
Nature, 556, 2018
5O9P
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BU of 5o9p by Molmil
Crystal structure of Gas2 in complex with compound 10
Descriptor: (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(pyridin-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol, 1,2-ETHANEDIOL, 1,3-beta-glucanosyltransferase GAS2
Authors:Delso, I, Valero-Gonzalez, J, Gomollon-Bel, F, Castro-Lopez, J, Fang, W, Navratilova, I, Van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R.
Deposit date:2017-06-19
Release date:2018-05-02
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Inhibitors against Fungal Cell Wall Remodeling Enzymes.
ChemMedChem, 13, 2018
5NPS
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BU of 5nps by Molmil
The human O-GlcNAc transferase in complex with a bisubstrate inhibitor
Descriptor: 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE, UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit, [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] propyl hydrogen phosphate
Authors:Rafie, K, van Aalten, D.
Deposit date:2017-04-18
Release date:2018-05-16
Last modified:2023-03-15
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Thio-Linked UDP-Peptide Conjugates as O-GlcNAc Transferase Inhibitors.
Bioconjug. Chem., 29, 2018
1H0I
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BU of 1h0i by Molmil
Complex of a chitinase with the natural product cyclopentapeptide argifin from Gliocladium
Descriptor: ARGIFIN, CHITINASE B, GLYCEROL, ...
Authors:Houston, D.R, Shiomi, K, Arai, N, Omura, S, Peter, M.G, Turberg, A, Synstad, B, Eijsink, V.G.H, Aalten, D.M.F.
Deposit date:2002-06-19
Release date:2002-06-27
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:High Resolution Inhibited Complexes of a Chitinase with Natural Product Cyclopentapeptides - Peptide Mimicry of a Carbohydrate Substrate
Proc.Natl.Acad.Sci.USA, 99, 2002
1H0G
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BU of 1h0g by Molmil
Complex of a chitinase with the natural product cyclopentapeptide argadin from Clonostachys
Descriptor: Argadin, CHITINASE B, GLYCEROL
Authors:Houston, D, Shiomi, K, Arai, N, Omura, S, Peter, M.G, Turberg, A, Synstad, B, Eijsink, V.G.H, Aalten, D.M.F.
Deposit date:2002-06-19
Release date:2002-06-27
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:High Resolution Inhibited Complexes of a Chitinase with Natural Product Cyclopentapeptides - Peptide Mimicry of a Carbohydrate Substrate
Proc.Natl.Acad.Sci.USA, 99, 2002
5LVV
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BU of 5lvv by Molmil
Human OGT in complex with UDP and fused substrate peptide (Tab1)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit,UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit, URIDINE-5'-DIPHOSPHATE
Authors:Raimi, O.
Deposit date:2016-09-14
Release date:2017-07-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.54 Å)
Cite:Recognition of a glycosylation substrate by the O-GlcNAc transferase TPR repeats.
Open Biol, 7, 2017
2J4O
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BU of 2j4o by Molmil
Structure of TAB1
Descriptor: MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 7-INTERACTING PROTEIN 1
Authors:van Aalten, D.
Deposit date:2006-09-01
Release date:2006-09-04
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Tak1-Binding Protein 1 is a Pseudophosphatase.
Biochem.J., 399, 2006
2WSA
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BU of 2wsa by Molmil
Crystal Structure of Leishmania major N-myristoyltransferase (NMT) with bound myristoyl-CoA and a pyrazole sulphonamide ligand (DDD85646)
Descriptor: 2,6-dichloro-4-(2-piperazin-1-ylpyridin-4-yl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA
Authors:Robinson, D.A, Brand, S, Fairlamb, A.H, Ferguson, M.A.J, Frearson, J.A, Wyatt, P.G, Structural Genomics Consortium (SGC)
Deposit date:2009-09-04
Release date:2010-03-23
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:N-Myristoyltransferase Inhibitors as New Leads to Treat Sleeping Sickness.
Nature, 464, 2010
5O9X
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BU of 5o9x by Molmil
Crystal structure of Aspergillus fumigatus N-acetylphosphoglucosamine mutate S69A in complex with glucose1,6bisphosphate
Descriptor: 1,6-di-O-phosphono-alpha-D-glucopyranose, CHLORIDE ION, GLYCEROL, ...
Authors:Raimi, O.G, Hurtado-Guerrero, R.
Deposit date:2017-06-20
Release date:2018-07-11
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Evidence for substrate-assisted catalysis inN-acetylphosphoglucosamine mutase.
Biochem. J., 475, 2018
5OAW
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BU of 5oaw by Molmil
Crystal structure of Aspergillus fumigatus N-acetylphosphoglucosamine mutase in complex with GlcNAc-6P and magnesium
Descriptor: 2-acetamido-2-deoxy-6-O-phosphono-alpha-D-glucopyranose, GLYCEROL, MAGNESIUM ION, ...
Authors:Raimi, O.G, Hurtado-Guerrero, R.
Deposit date:2017-06-24
Release date:2018-07-11
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Evidence for substrate-assisted catalysis inN-acetylphosphoglucosamine mutase.
Biochem. J., 475, 2018
2VWI
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BU of 2vwi by Molmil
Structure of the OSR1 kinase, a hypertension drug target
Descriptor: GOLD ION, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
Authors:Villa, F, Deak, M, Alessi, D.R, vanAalten, D.M.F.
Deposit date:2008-06-25
Release date:2008-07-08
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structure of the Osr1 Kinase, a Hypertension Drug Target.
Proteins, 73, 2008
2DF3
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BU of 2df3 by Molmil
The structure of Siglec-7 in complex with alpha(2,3)/alpha(2,6) disialyl lactotetraosyl 2-(trimethylsilyl)ethyl
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CYSTEINE, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-3)-[N-acetyl-alpha-neuraminic acid-(2-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Attrill, H.
Deposit date:2006-02-23
Release date:2006-06-20
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The structure of siglec-7 in complex with sialosides: leads for rational structure-based inhibitor design
Biochem.J., 397, 2006
1NKO
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BU of 1nko by Molmil
Energetic and structural basis of sialylated oligosaccharide recognition by the natural killer cell inhibitory receptor p75/AIRM1 or Siglec-7
Descriptor: Sialic acid binding Ig-like lectin 7
Authors:Dimasi, N, Attril, H, van Aalten, D.M.F, Moretta, L, Biassoni, R, Mariuzza, R.A.
Deposit date:2003-01-03
Release date:2003-04-01
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Structure of the saccharide-binding domain of the human natural killer cell inhibitory receptor p75/AIRM1.
Acta Crystallogr.,Sect.D, 60, 2004
1Z5M
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BU of 1z5m by Molmil
Crystal Structure Of N1-[3-[[5-bromo-2-[[3-[(1-pyrrolidinylcarbonyl)amino]phenyl]amino]-4-pyrimidinyl]amino]propyl]-2,2-dimethylpropanediamide Complexed with Human PDK1
Descriptor: 3-phosphoinositide dependent protein kinase-1, CHLORIDE ION, GLYCEROL, ...
Authors:Whitlow, M, Adler, M.
Deposit date:2005-03-18
Release date:2005-04-19
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Novel small molecule inhibitors of 3-phosphoinositide-dependent kinase-1.
J.Biol.Chem., 280, 2005
4A2Z
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BU of 4a2z by Molmil
CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A PYRAZOLE SULPHONAMIDE LIGAND
Descriptor: 4-METHOXY-2,3,6-TRIMETHYL-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE, CHLORIDE ION, GLYCEROL, ...
Authors:Robinson, D.A, Brand, S, Fairlamb, A.H, Ferguson, M.A.J, Frearson, J.A, Wyatt, P.G.
Deposit date:2011-09-29
Release date:2011-12-21
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Discovery of a novel class of orally active trypanocidal N-myristoyltransferase inhibitors.
J. Med. Chem., 55, 2012
2PE0
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BU of 2pe0 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) 5-Hydroxy-3-[1-(1H-pyrrol-2-yl)-eth-(Z)-ylidene]-1,3-dihydro-indol-2-one COMPLEX
Descriptor: 3-phosphoinositide-dependent protein kinase 1, 5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-ONE, GLYCEROL, ...
Authors:Whitlow, M, Adler, M.
Deposit date:2007-04-01
Release date:2007-06-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 1: Design, synthesis and biological activity.
Bioorg.Med.Chem.Lett., 17, 2007
2PE1
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BU of 2pe1 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) {2-Oxo-3-[1-(1H-pyrrol-2-yl)-eth-(Z)-ylidene]-2,3-dihydro-1H-indol-5-yl}-urea {BX-517} COMPLEX
Descriptor: 1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL}UREA, 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, ...
Authors:Whitlow, M, Adler, M.
Deposit date:2007-04-01
Release date:2007-06-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 1: Design, synthesis and biological activity.
Bioorg.Med.Chem.Lett., 17, 2007
2PE2
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CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) 3-{5-[2-Oxo-5-ureido-1,2-dihydro-indol-(3Z)-ylidenemethyl]-1H-pyrrol-3-yl}-N-(2-piperidin-1-yl-ethyl)-benzamide COMPLEX
Descriptor: 3-[5-({5-[(AMINOCARBONYL)AMINO]-2-OXO-2H-INDOL-3-YL}METHYL)-1H-PYRROL-3-YL]-N-(2-PIPERIDIN-1-YLETHYL)BENZAMIDE, 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, ...
Authors:Whitlow, M, Adler, M.
Deposit date:2007-04-01
Release date:2007-06-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 2: Optimization of BX-517.
Bioorg.Med.Chem.Lett., 17, 2007

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