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4WYO
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BU of 4wyo by Molmil
Crystal structure of human-yeast chimera acetyl coA carboxylase CT domain bound to Compound 1
Descriptor: 2'-tert-butyl-1-(2H-indazol-5-ylcarbonyl)-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'(6'H)-one, Acetyl-CoA carboxylase
Authors:Vajdos, F.F.
Deposit date:2014-11-17
Release date:2015-01-14
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:Decreasing the Rate of Metabolic Ketone Reduction in the Discovery of a Clinical Acetyl-CoA Carboxylase Inhibitor for the Treatment of Diabetes.
J.Med.Chem., 57, 2014
7Q1Q
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BU of 7q1q by Molmil
De novo designed homo-dimeric antiparallel helices Homomer-S
Descriptor: ACETATE ION, Homomer-S
Authors:Shanmugaratnam, S, Rhys, G.G, Dawson, W.M, Woolfson, D.N, Hocker, B.
Deposit date:2021-10-20
Release date:2022-07-20
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1 Å)
Cite:De novo designed peptides for cellular delivery and subcellular localisation.
Nat.Chem.Biol., 18, 2022
4X96
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BU of 4x96 by Molmil
Low resolution crystal structure of Lecithin:Cholesterol Acyltransferase (LCAT; residues 21-397)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Phosphatidylcholine-sterol acyltransferase, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Glukhova, A, Tesmer, J.J.G.
Deposit date:2014-12-11
Release date:2015-03-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (8.69 Å)
Cite:Structure and function of lysosomal phospholipase A2 and lecithin:cholesterol acyltransferase.
Nat Commun, 6, 2015
2V04
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BU of 2v04 by Molmil
CRYSTAL STRUCTURE OF CHOLINE BINDING PROTEIN F FROM STREPTOCOCCUS PNEUMONIAE
Descriptor: CHOLINE BINDING PROTEIN F, CHOLINE ION
Authors:Hermoso, J, Molina, R, Kahn, R, Stelter, M.
Deposit date:2007-05-08
Release date:2008-06-10
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal Structure of Cbpf, a Bifunctional Choline-Binding Protein and Autolysis Regulator from Streptococcus Pneumoniae.
Embo Rep., 10, 2009
4X95
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BU of 4x95 by Molmil
Crystal structure of fully glycosylated Lysosomal Phospholipase A2 in complex with methyl arachidonyl fluorophosphonate (MAFP)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Group XV phospholipase A2, METHYL ARACHIDONYL FLUOROPHOSPHONATE, ...
Authors:Glukhova, A, Tesmer, J.J.G.
Deposit date:2014-12-11
Release date:2015-03-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.08 Å)
Cite:Structure and function of lysosomal phospholipase A2 and lecithin:cholesterol acyltransferase.
Nat Commun, 6, 2015
4X97
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BU of 4x97 by Molmil
Crystal structure of Lysosomal Phospholipase A2 in complex with methyl arachidonyl fluorophosphonate (MAFP)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ...
Authors:Glukhova, A, Tesmer, J.J.G.
Deposit date:2014-12-11
Release date:2015-03-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structure and function of lysosomal phospholipase A2 and lecithin:cholesterol acyltransferase.
Nat Commun, 6, 2015
7PQX
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BU of 7pqx by Molmil
Structure of CtAtm1 in the inward-facing open conformation
Descriptor: Putative iron-sulfur protein
Authors:Li, P, Wang, K.T, Gourdon, P.E.
Deposit date:2021-09-20
Release date:2022-08-10
Last modified:2024-07-17
Method:ELECTRON MICROSCOPY (3.08 Å)
Cite:Structures of Atm1 provide insight into [2Fe-2S] cluster export from mitochondria.
Nat Commun, 13, 2022
7PSD
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BU of 7psd by Molmil
Structure of CtAtm1(E603Q) in the inward-facing open conformation
Descriptor: Putative iron-sulfur protein
Authors:Li, P, Wang, K.T, Gourdon, P.E.
Deposit date:2021-09-22
Release date:2022-08-10
Last modified:2024-07-17
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Structures of Atm1 provide insight into [2Fe-2S] cluster export from mitochondria.
Nat Commun, 13, 2022
7PRO
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BU of 7pro by Molmil
Structure of CtAtm1 in the inward-open with Glutathione-complexed [2Fe-2S] cluster bound
Descriptor: Putative iron-sulfur protein
Authors:Li, P, Wang, K.T, Gourdon, P.E.
Deposit date:2021-09-22
Release date:2022-08-10
Last modified:2024-07-17
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Structures of Atm1 provide insight into [2Fe-2S] cluster export from mitochondria.
Nat Commun, 13, 2022
7PR1
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BU of 7pr1 by Molmil
Structure of CtAtm1 in the occluded conformation with ATP bound
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Putative iron-sulfur protein
Authors:Li, P, Wang, K.T, Gourdon, P.E.
Deposit date:2021-09-20
Release date:2022-08-10
Last modified:2024-07-17
Method:ELECTRON MICROSCOPY (2.81 Å)
Cite:Structures of Atm1 provide insight into [2Fe-2S] cluster export from mitochondria.
Nat Commun, 13, 2022
7PRU
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BU of 7pru by Molmil
Structure of CtAtm1 in the inward-facing partially occluded with cargo bound
Descriptor: GLUTATHIONE, Putative iron-sulfur protein
Authors:Li, P, Wang, K.T, Gourdon, P.E.
Deposit date:2021-09-22
Release date:2022-08-10
Last modified:2024-07-17
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Structures of Atm1 provide insight into [2Fe-2S] cluster export from mitochondria.
Nat Commun, 13, 2022
4XI2
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BU of 4xi2 by Molmil
Crystal Structure of an auto-inhibited form of Bruton's Tryrosine Kinase
Descriptor: GOLD ION, Tyrosine-protein kinase BTK
Authors:Vogan, E.M, Harrison, S.C.
Deposit date:2015-01-06
Release date:2015-02-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Autoinhibition of Bruton's tyrosine kinase (Btk) and activation by soluble inositol hexakisphosphate.
Elife, 4, 2015
2W3S
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BU of 2w3s by Molmil
Crystal Structure of Xanthine Dehydrogenase (desulfo form) from Rhodobacter capsulatus in Complex with Xanthine
Descriptor: CALCIUM ION, FE2/S2 (INORGANIC) CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Dietzel, U, Kuper, J, Leimkuhler, S, Kisker, C.
Deposit date:2008-11-14
Release date:2008-12-23
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Mechanism of Substrate and Inhibitor Binding of Rhodobacter Capsulatus Xanthine Dehydrogenase.
J.Biol.Chem., 284, 2009
4X9V
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BU of 4x9v by Molmil
PLK-1 polo-box domain in complex with Bioactive Imidazolium-containing phosphopeptide macrocycle 3C
Descriptor: Phosphopeptide macrocycle 3C, Serine/threonine-protein kinase PLK1
Authors:Grant, R.A, Qian, W.-J, Yaffe, M.B, Burke, T.R.
Deposit date:2014-12-11
Release date:2015-07-29
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.429 Å)
Cite:Neighbor-directed histidine N ( tau )-alkylation: A route to imidazolium-containing phosphopeptide macrocycles.
Biopolymers, 104, 2015
4XAC
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BU of 4xac by Molmil
Crystal Structure of EvdO2 from Micromonospora carbonacea var. aurantiaca complexed with 2-oxoglutarate
Descriptor: 2-OXOGLUTARIC ACID, EvdO2, IMIDAZOLE, ...
Authors:McCulloch, K.M, McCranie, E.K, Sarwar, M, Mathieu, J.L, Gitschlag, B.L, Du, Y, Bachmann, B.O, Iverson, T.M.
Deposit date:2014-12-13
Release date:2015-08-05
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Oxidative cyclizations in orthosomycin biosynthesis expand the known chemistry of an oxygenase superfamily.
Proc.Natl.Acad.Sci.USA, 112, 2015
4XCA
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BU of 4xca by Molmil
Crystal Structure of HygX from Streptomyces hygroscopicus with nickel and 2-oxoglutarate bound
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-OXOGLUTARIC ACID, CESIUM ION, ...
Authors:McCulloch, K.M, McCranie, E.K, Sarwar, M, Mathieu, J.L, Gitschlag, B.L, Du, Y, Bachmann, B.O, Iverson, T.M.
Deposit date:2014-12-17
Release date:2015-08-05
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.295 Å)
Cite:Oxidative cyclizations in orthosomycin biosynthesis expand the known chemistry of an oxygenase superfamily.
Proc.Natl.Acad.Sci.USA, 112, 2015
4XGU
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BU of 4xgu by Molmil
Structure of C. elegans PCH-2
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Putative pachytene checkpoint protein 2, SULFATE ION
Authors:Ye, Q, Corbett, K.D.
Deposit date:2015-01-02
Release date:2015-05-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.301 Å)
Cite:TRIP13 is a protein-remodeling AAA+ ATPase that catalyzes MAD2 conformation switching.
Elife, 4, 2015
4XKX
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BU of 4xkx by Molmil
Crystal structure of BACE1 in complex with 2-aminooxazoline 3-azaxanthene inhibitor 28
Descriptor: (5S)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ...
Authors:Whittington, D.A, Long, A.M.
Deposit date:2015-01-12
Release date:2015-02-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Development of 2-aminooxazoline 3-azaxanthenes as orally efficacious beta-secretase inhibitors for the potential treatment of Alzheimer's disease.
Bioorg.Med.Chem.Lett., 25, 2015
7NS6
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BU of 7ns6 by Molmil
SARS-CoV-2 Spike (dimers) in complex with six Fu2 nanobodies
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Fu2 nanobody, Spike glycoprotein,Fibritin, ...
Authors:Das, H, Hallberg, B.M.
Deposit date:2021-03-05
Release date:2022-02-02
Method:ELECTRON MICROSCOPY (3.18 Å)
Cite:A bispecific monomeric nanobody induces spike trimer dimers and neutralizes SARS-CoV-2 in vivo.
Nat Commun, 13, 2022
7QTY
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BU of 7qty by Molmil
X-ray structure of FAD domain of NqrF of Klebsiella pneumoniae
Descriptor: 1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Stegmann, D, Steuber, J, Fritz, G.
Deposit date:2022-01-17
Release date:2022-02-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Fast fragment- and compound-screening pipeline at the Swiss Light Source.
Acta Crystallogr D Struct Biol, 78, 2022
7QU5
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BU of 7qu5 by Molmil
X-ray structure of FAD domain of NqrF of Pseudomonas aeruginosa
Descriptor: DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, MAGNESIUM ION, ...
Authors:Stegmann, D, Steuber, J, Fritz, G.
Deposit date:2022-01-17
Release date:2022-02-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Fast fragment- and compound-screening pipeline at the Swiss Light Source.
Acta Crystallogr D Struct Biol, 78, 2022
2XA5
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BU of 2xa5 by Molmil
Structure of substrate binding protein SiaP (A11N) in complex with Neu5Ac
Descriptor: N-acetyl-beta-neuraminic acid, SIALIC ACID-BINDING PERIPLASMIC PROTEIN SIAP
Authors:Fischer, M, Hubbard, R.E.
Deposit date:2010-03-26
Release date:2011-04-06
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.09 Å)
Cite:Water networks can determine the affinity of ligand binding to proteins.
J.Am.Chem.Soc., 2019
7QU3
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BU of 7qu3 by Molmil
X-ray structure of FAD domain of NqrF of Pseudomonas aeruginosa
Descriptor: 4-(benzimidazol-1-ylmethyl)benzenecarbonitrile, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Stegmann, D, Steuber, J, Fritz, G.
Deposit date:2022-01-17
Release date:2022-02-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fast fragment- and compound-screening pipeline at the Swiss Light Source.
Acta Crystallogr D Struct Biol, 78, 2022
7QU0
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BU of 7qu0 by Molmil
X-ray structure of FAD domain of NqrF of Klebsiella pneumoniae
Descriptor: DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, Na(+)-translocating NADH-quinone reductase subunit F, ...
Authors:Stegmann, D, Steuber, J, Fritz, G.
Deposit date:2022-01-17
Release date:2022-02-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Fast fragment- and compound-screening pipeline at the Swiss Light Source.
Acta Crystallogr D Struct Biol, 78, 2022
7QUF
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BU of 7quf by Molmil
The STK17A (DRAK1) Kinase Domain Bound to CK156
Descriptor: Serine/threonine-protein kinase 17A, ~{N}-~{tert}-butyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
Authors:Mathea, S, Preuss, F, Chatterjee, D, Dederer, V, Kurz, C, Hanke, T, Knapp, S.
Deposit date:2022-01-17
Release date:2022-02-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Illuminating the Dark: Highly Selective Inhibition of Serine/Threonine Kinase 17A with Pyrazolo[1,5- a ]pyrimidine-Based Macrocycles.
J.Med.Chem., 65, 2022

225399

數據於2024-09-25公開中

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