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1IA2
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Candida albicans dihydrofolate reductase complexed with dihydro-nicotinamide-adenine-dinucleotide phosphate (NADPH) and 5-[(4-METHYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE (GW578)
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[(4-METHYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE, DIHYDROFOLATE REDUCTASE, ...
Authors:Whitlow, M, Howard, A.J, Kuyper, L.F.
Deposit date:2001-03-22
Release date:2001-04-11
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:X-ray Crystal Structures of Candida albicans Dihydrofolate Reductase: High Resolution Ternary Complexes in Which the Dihydronicotinamide Moiety of NADPH is Displaced by an inhibitor
J.Med.Chem., 44, 2001
1IA4
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Candida albicans dihydrofolate reductase complex in which the dihydronicotinamide moiety of dihydro-nicotinamide-adenine-dinucleotide phosphate (NADPH) is displaced by 5-{[4-(4-MORPHOLINYL)PHENYL]SULFANYL}-2,4-QUINAZOLINEDIAMIN (GW2021)
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-(4-MORPHOLIN-4-YL-PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE, DIHYDROFOLATE REDUCTASE, ...
Authors:Whitlow, M, Howard, A.J, Kuyper, L.F.
Deposit date:2001-03-22
Release date:2001-04-11
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:X-ray Crystal Structures of Candida albicans Dihydrofolate Reductase: High Resolution Ternary Complexes in Which the Dihydronicotinamide Moiety of NADPH is Displaced by an inhibitor
J.Med.Chem., 44, 2001
2GPX
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2'-Me-Se and Br Derivitation of A-DNA Octamer G(UMS)G(BRU)ACAC
Descriptor: 5'-D(*GP*(UMS)P*GP*(BRU)P*AP*CP*AP*C)-3', BARIUM ION
Authors:Jiang, J, Huang, Z.
Deposit date:2006-04-18
Release date:2006-05-23
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Selenium derivatization of nucleic acids for crystallography.
Nucleic Acids Res., 35, 2007
2PE1
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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
2PE0
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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
1B50
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NMR STRUCTURE OF HUMAN MIP-1A D26A, 10 STRUCTURES
Descriptor: MIP-1A
Authors:Waltho, J.P, Higgins, L.D, Craven, C.J, Tan, P, Dudgeon, T.
Deposit date:1999-01-11
Release date:1999-07-22
Last modified:2021-11-03
Method:SOLUTION NMR
Cite:Identification of amino acid residues critical for aggregation of human CC chemokines macrophage inflammatory protein (MIP)-1alpha, MIP-1beta, and RANTES. Characterization of active disaggregated chemokine variants.
J.Biol.Chem., 274, 1999
1M78
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BU of 1m78 by Molmil
CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEXED WITH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE (NADPH) AND 5-CHLORYL-2,4,6-QUINAZOLINETRIAMINE (GW1225)
Descriptor: 5-CHLORYL-2,4,6-QUINAZOLINETRIAMINE, DIHYDROFOLATE REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Whitlow, M, Howard, A.J, Kuyper, L.F.
Deposit date:2002-07-19
Release date:2003-03-04
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:X-Ray Crystallographic Studies of Candida Albicans Dihydrofolate Reductase. High Resolution Structures of the Holoenzyme and an Inhibited Ternary Complex.
J.Biol.Chem., 272, 1997
1DRA
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CRYSTAL STRUCTURE OF UNLIGANDED ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE. LIGAND-INDUCED CONFORMATIONAL CHANGES AND COOPERATIVITY IN BINDING
Descriptor: CALCIUM ION, CHLORIDE ION, DIHYDROFOLATE REDUCTASE, ...
Authors:Oatley, S.J, Kraut, J.
Deposit date:1991-11-06
Release date:1994-01-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of unliganded Escherichia coli dihydrofolate reductase. Ligand-induced conformational changes and cooperativity in binding.
Biochemistry, 30, 1991
1M7A
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CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEXED WITH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE (NADPH) AND 7-[2-methoxy-1-(methoxymethyl)ethyl]-7H-pyrrolo[3,2-f] quinazoline-1,3-diamine (GW557)
Descriptor: 7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] QUINAZOLINE-1,3-DIAMINE, DIHYDROFOLATE REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Whitlow, M, Howard, A.J, Kuyper, L.F.
Deposit date:2002-07-19
Release date:2003-03-04
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:X-Ray Crystallographic Studies of Candida Albicans Dihydrofolate Reductase. High Resolution Structures of the Holoenzyme and an Inhibited Ternary Complex.
J.Biol.Chem., 272, 1997
1B53
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BU of 1b53 by Molmil
NMR STRUCTURE OF HUMAN MIP-1A D26A, MINIMIZED AVERAGE STRUCTURE
Descriptor: MIP-1A
Authors:Waltho, J.P, Higgins, L.D, Craven, C.J, Tan, P, Dudgeon, T.
Deposit date:1999-01-11
Release date:1999-07-22
Last modified:2021-11-03
Method:SOLUTION NMR
Cite:Identification of amino acid residues critical for aggregation of human CC chemokines macrophage inflammatory protein (MIP)-1alpha, MIP-1beta, and RANTES. Characterization of active disaggregated chemokine variants.
J.Biol.Chem., 274, 1999
1DRB
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BU of 1drb by Molmil
CRYSTAL STRUCTURE OF UNLIGANDED ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE. LIGAND-INDUCED CONFORMATIONAL CHANGES AND COOPERATIVITY IN BINDING
Descriptor: CALCIUM ION, CHLORIDE ION, DIHYDROFOLATE REDUCTASE, ...
Authors:David, C, Kraut, J.
Deposit date:1991-11-06
Release date:1994-01-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Crystal structure of unliganded Escherichia coli dihydrofolate reductase. Ligand-induced conformational changes and cooperativity in binding.
Biochemistry, 30, 1991
4G2W
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BU of 4g2w by Molmil
Crystal structure of PDE5A in complex with its inhibitor
Descriptor: 5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ...
Authors:Ren, J, Chen, T.T, Xu, Y.C.
Deposit date:2012-07-13
Release date:2013-06-26
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5.
J.Med.Chem., 55, 2012
1DYJ
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BU of 1dyj by Molmil
ISOMORPHOUS CRYSTAL STRUCTURES OF ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE COMPLEXED WITH FOLATE, 5-DEAZAFOLATE AND 5,10-DIDEAZATETRAHYDROFOLATE: MECHANISTIC IMPLICATIONS
Descriptor: 5,10-DIDEAZATETRAHYDROFOLIC ACID, CALCIUM ION, CHLORIDE ION, ...
Authors:Reyes, V.M, Kraut, J.
Deposit date:1994-10-26
Release date:1995-06-03
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Isomorphous crystal structures of Escherichia coli dihydrofolate reductase complexed with folate, 5-deazafolate, and 5,10-dideazatetrahydrofolate: mechanistic implications.
Biochemistry, 34, 1995
4G2Y
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BU of 4g2y by Molmil
Crystal structure of PDE5A complexed with its inhibitor
Descriptor: 2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ...
Authors:Ren, J, Chen, T.T, Xu, Y.C.
Deposit date:2012-07-13
Release date:2013-06-26
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5.
J.Med.Chem., 55, 2012
3HHU
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BU of 3hhu by Molmil
Human heat-shock protein 90 (HSP90) in complex with {4-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-thioxo- 1,5-dihydro-[1,2,4]triazol-4-yl]-benzyl}-carbamic acid ethyl ester {ZK 2819}
Descriptor: Heat shock protein HSP 90-alpha, ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate
Authors:Adler, M, Whitlow, M.
Deposit date:2009-05-17
Release date:2009-07-14
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Potent triazolothione inhibitor of heat-shock protein-90.
Chem.Biol.Drug Des., 74, 2009
1M79
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Candida albicans Dihydrofolate Reductase Complexed with Dihydro-Nicotinamide-Adenine-Dinucleotide Phosphate (NADPH) and 5-(4-methoxyphenoxy)-2,4-quinazolinediamine (GW1466)
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-(4-METHOXYPHENOXY)-2,4-QUINAZOLINEDIAMINE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Whitlow, M, Howard, A.J, Kuyper, L.F.
Deposit date:2002-07-19
Release date:2003-03-04
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:X-Ray Crystallographic Studies of Candida Albicans Dihydrofolate Reductase. High Resolution Structures of the Holoenzyme and an Inhibited Ternary Complex
J.Biol.Chem., 272, 1997
1DYH
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BU of 1dyh by Molmil
ISOMORPHOUS CRYSTAL STRUCTURES OF ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE COMPLEXED WITH FOLATE, 5-DEAZAFOLATE AND 5,10-DIDEAZATETRAHYDROFOLATE: MECHANISTIC IMPLICATIONS
Descriptor: 5-DEAZAFOLIC ACID, CALCIUM ION, CHLORIDE ION, ...
Authors:Reyes, V.M, Kraut, J.
Deposit date:1994-10-26
Release date:1995-06-03
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Isomorphous crystal structures of Escherichia coli dihydrofolate reductase complexed with folate, 5-deazafolate, and 5,10-dideazatetrahydrofolate: mechanistic implications.
Biochemistry, 34, 1995
1DYI
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BU of 1dyi by Molmil
ISOMORPHOUS CRYSTAL STRUCTURES OF ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE COMPLEXED WITH FOLATE, 5-DEAZAFOLATE AND 5,10-DIDEAZATETRAHYDROFOLATE: MECHANISTIC IMPLICATIONS
Descriptor: CALCIUM ION, CHLORIDE ION, DIHYDROFOLATE REDUCTASE, ...
Authors:Reyes, V.M, Kraut, J.
Deposit date:1994-10-26
Release date:1995-06-03
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Isomorphous crystal structures of Escherichia coli dihydrofolate reductase complexed with folate, 5-deazafolate, and 5,10-dideazatetrahydrofolate: mechanistic implications.
Biochemistry, 34, 1995
1MOZ
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BU of 1moz by Molmil
ADP-ribosylation factor-like 1 (ARL1) from Saccharomyces cerevisiae
Descriptor: ADP-ribosylation factor-like protein 1, GUANOSINE-5'-DIPHOSPHATE
Authors:Amor, J.C, Horton, J.R, Zhu, X, Wang, Y, Sullards, C, Ringe, D, Cheng, X, Kahn, R.A.
Deposit date:2002-09-10
Release date:2002-10-09
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (3.17 Å)
Cite:Structures of Yeast ARF2 and ARL1: DISTINCT ROLES FOR THE N TERMINUS IN THE STRUCTURE AND FUNCTION OF ARF FAMILY GTPases
J.Biol.Chem., 276, 2001
4E2A
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BU of 4e2a by Molmil
Crystal Structure of the Putative acetyltransferase from Streptococcus mutans
Descriptor: Putative acetyltransferase
Authors:Li, G.L, Nie, J.K, Li, L.F, Su, X.D.
Deposit date:2012-03-08
Release date:2013-03-13
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structure of the Putative acetyltransferase from Streptococcus mutans
To be Published
1CD2
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BU of 1cd2 by Molmil
LIGAND INDUCED CONFORMATIONAL CHANGES IN THE CRYSTAL STRUCTURES OF PNEUMOCYSTIS CARINII DIHYDROFOLATE REDUCTASE COMPLEXES WITH FOLATE AND NADP+
Descriptor: DIHYDROFOLATE REDUCTASE, FOLIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Cody, V, Galitsky, N, Luft, J.R, Pangborn, W, Blakley, R.L, Gangjee, A.
Deposit date:1999-03-05
Release date:2000-03-06
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Ligand-induced conformational changes in the crystal structures of Pneumocystis carinii dihydrofolate reductase complexes with folate and NADP+.
Biochemistry, 38, 1999
1AOE
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CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEXED WITH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE (NADPH) AND 1,3-DIAMINO-7-(1-ETHYEPROPYE)-7H-PYRRALO-[3,2-F]QUINAZOLINE (GW345)
Descriptor: 7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F]QUINAZOLINE-1,3-DIAMINE, DIHYDROFOLATE REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Whitlow, M, Howard, A.J, Stewart, D.
Deposit date:1997-07-02
Release date:1998-01-07
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:X-ray crystallographic studies of Candida albicans dihydrofolate reductase. High resolution structures of the holoenzyme and an inhibited ternary complex.
J.Biol.Chem., 272, 1997
4EZ5
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BU of 4ez5 by Molmil
CDK6 (monomeric) in complex with inhibitor
Descriptor: Cyclin-dependent kinase 6, {5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone
Authors:Chopra, R, Xu, M.
Deposit date:2012-05-02
Release date:2013-02-06
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors.
ACS Med Chem Lett, 3, 2012
185D
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BU of 185d by Molmil
SEQUENCE SPECIFICITY OF QUINOXALINE ANTIBIOTICS. 1. SOLUTION STRUCTURE OF A 1:1 COMPLEX BETWEEN TRIOSTIN A AND [D(GACGTC)]2 AND COMPARISON WITH THE SOLUTION STRUCTURE OF THE [N-MECYS3, N-MECYS7]TANDEM-[D(GATATC)]2 COMPLEX
Descriptor: 2-CARBOXYQUINOXALINE, DNA (5'-D(*GP*AP*CP*GP*TP*C)-3'), TRIOSTIN A
Authors:Addess, K.J, Feigon, J.
Deposit date:1994-08-10
Release date:1995-02-07
Last modified:2017-11-01
Method:SOLUTION NMR
Cite:Sequence Specificity of Quinoxaline Antibiotics. 1. Solution Structure of a 1:1 Complex between Triostin a and [D(Gacgtc)]2 and Comparison with the Solution Structure of the [N-Mecys3,N-Mecys7]Tandem-[D(Gatatc)]2 Complex.
Biochemistry, 33, 1994
3DT3
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BU of 3dt3 by Molmil
Human Estrogen receptor alpha LBD with GW368
Descriptor: 5-(4-hydroxyphenoxy)-6-(3-hydroxyphenyl)-7-methylnaphthalen-2-ol, Estrogen receptor
Authors:Williams, S.P, Miller, A.B.
Deposit date:2008-07-14
Release date:2008-09-09
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Synthesis of 3-alkyl naphthalenes as novel estrogen receptor ligands.
Bioorg.Med.Chem.Lett., 18, 2008

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