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7ZD3
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BU of 7zd3 by Molmil
Crystal structure of Pseudomonas aeruginosa S-adenosyl-L-homocysteine hydrolase inhibited by Zn2+ ions
分子名称: 1,3-PROPANDIOL, 1,4-BUTANEDIOL, ADENOSINE, ...
著者Malecki, P.H, Gawel, M, Brzezinski, K.
登録日2022-03-29
公開日2023-04-19
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A closer look at molecular mechanisms underlying inhibition of S -adenosyl-L-homocysteine hydrolase by transition metal cations.
Chem.Commun.(Camb.), 60, 2024
7DKW
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BU of 7dkw by Molmil
Crystal structure of TxGH116 E441G nucleophile mutant from Thermoanaerobacterium xylanolyticum with autocondensation products from alpha-fluoroglucoside.
分子名称: CALCIUM ION, GLYCEROL, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose, ...
著者Pengthaisong, S, Ketudat Cairns, J.R.
登録日2020-11-25
公開日2021-06-23
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Structural basis for transglycosylation in glycoside hydrolase family GH116 glycosynthases.
Arch.Biochem.Biophys., 706, 2021
3NEA
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BU of 3nea by Molmil
Crystal Structure of Peptidyl-tRNA hydrolase from Francisella tularensis
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, Peptidyl-tRNA hydrolase
著者Lam, R, McGrath, T.E, Romanov, V, Gothe, S.A, Peddi, S.R, Razumova, E, Lipman, R.S, Branstrom, A.A, Chirgadze, N.Y.
登録日2010-06-08
公開日2011-06-15
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Structure of Francisella tularensis peptidyl-tRNA hydrolase.
Acta Crystallogr.,Sect.F, 67, 2011
1GII
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BU of 1gii by Molmil
HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE CDK4 INHIBITOR
分子名称: 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-PYRIDIN-2-YL-UREA, CELL DIVISION PROTEIN KINASE 2
著者Ikuta, M, Nishimura, S.
登録日2001-02-06
公開日2002-02-06
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystallographic approach to identification of cyclin-dependent kinase 4 (CDK4)-specific inhibitors by using CDK4 mimic CDK2 protein.
J.Biol.Chem., 276, 2001
7ZK6
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BU of 7zk6 by Molmil
ABCB1 L335C mutant (mABCB1) in the outward facing state bound to 2 molecules of AAC
分子名称: (4S,11S,18S)-4-[[(2,4-dinitrophenyl)disulfanyl]methyl]-11,18-dimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, (4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, ADENOSINE-5'-TRIPHOSPHATE, ...
著者Parey, K, Januliene, D, Gewering, T, Moeller, A.
登録日2022-04-12
公開日2023-04-26
最終更新日2024-11-20
実験手法ELECTRON MICROSCOPY (3.1 Å)
主引用文献Tracing the substrate translocation mechanism in P-glycoprotein.
Elife, 12, 2024
3F9S
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BU of 3f9s by Molmil
Crystal structure of a putative polyketide cyclase (lferr_0659) from acidithiobacillus ferrooxidans atcc at 1.76 A resolution
分子名称: GLYCEROL, putative polyketide cyclase
著者Joint Center for Structural Genomics (JCSG)
登録日2008-11-14
公開日2008-11-25
最終更新日2024-11-27
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Crystal structure of putative polyketide cyclase (AFE_2539) from ACIDITHIOBACILLUS FERROOXIDANS NCIB8455 at 1.76 A resolution
To be published
1PFU
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BU of 1pfu by Molmil
METHIONYL-TRNA SYNTHETASE FROM ESCHERICHIA COLI COMPLEXED WITH METHIONINE PHOSPHINATE
分子名称: (1-AMINO-3-METHYLSULFANYL-PROPYL)-PHOSPHINIC ACID, Methionyl-tRNA synthetase, ZINC ION
著者Crepin, T, Schmitt, E, Mechulam, Y, Sampson, P.B, Vaughan, M.D, Honek, J.F, Blanquet, S.
登録日2003-05-27
公開日2004-02-17
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Use of analogues of methionine and methionyl adenylate to sample conformational changes during catalysis in Escherichia coli methionyl-tRNA synthetase.
J.Mol.Biol., 332, 2003
5SFJ
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BU of 5sfj by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(c(C(=O)NCc1ncccc1)cnn2C)C(=O)Nc4nc3nc(cn3cc4)c5ccccc5, micromolar IC50=0.0118605
分子名称: 1-methyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-N~4~-[(pyridin-2-yl)methyl]-1H-pyrazole-4,5-dicarboxamide, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2022-01-21
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.41 Å)
主引用文献A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
7ZKB
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BU of 7zkb by Molmil
ABCB1 V978C mutant (mABCB1) in the inward facing state
分子名称: (4S,11S,18S)-4-[[(2,4-dinitrophenyl)disulfanyl]methyl]-11,18-dimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, (4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, ATP-dependent translocase ABCB1
著者Parey, K, Januliene, D, Gewering, T, Moeller, A.
登録日2022-04-12
公開日2023-04-26
最終更新日2024-10-23
実験手法ELECTRON MICROSCOPY (4.7 Å)
主引用文献Tracing the substrate translocation mechanism in P-glycoprotein.
Elife, 12, 2024
3CAJ
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BU of 3caj by Molmil
Crystal structure of the human carbonic anhydrase II in complex with ethoxzolamide
分子名称: 6-ethoxy-1,3-benzothiazole-2-sulfonamide, CHLORIDE ION, Carbonic anhydrase 2, ...
著者Di Fiore, A, De Simone, G.
登録日2008-02-20
公開日2008-04-08
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Carbonic anhydrase inhibitors: the X-ray crystal structure of ethoxzolamide complexed to human isoform II reveals the importance of thr200 and gln92 for obtaining tight-binding inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
1V0Y
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BU of 1v0y by Molmil
Phospholipase D from Streptomyces sp. strain PMF soaked with the substrate dibutyrylphosphatidylcholine.
分子名称: 2-(BUTYRYLOXY)-1-{[(TETRAHYDROXYPHOSPHORANYL)OXY]METHYL}ETHYL BUTYRATE, PHOSPHOLIPASE D
著者Leiros, I, McSweeney, S, Hough, E.
登録日2004-04-02
公開日2004-06-03
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献The Reaction Mechanism of Phospholipase D from Streptomyces Sp. Strain Pmf. Snapshots Along the Reaction Pathway Reveal a Pentacoordinate Reaction Intermediate and an Unexpected Final Product
J.Mol.Biol., 339, 2004
5IYV
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BU of 5iyv by Molmil
Crystal structure of the Arabidopsis receptor kinase HAESA LRR ectdomain in complex with the peptide hormone IDL1.
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Santiago, J, Hothorn, M.
登録日2016-03-24
公開日2016-04-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.56 Å)
主引用文献Mechanistic insight into a peptide hormone signaling complex mediating floral organ abscission.
Elife, 5, 2016
7L6G
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BU of 7l6g by Molmil
MbnP from Methylosinus trichosporium
分子名称: 1,2-ETHANEDIOL, CALCIUM ION, COPPER (II) ION, ...
著者Manesis, A.C, Rosenzweig, A.C.
登録日2020-12-23
公開日2021-05-26
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.04 Å)
主引用文献Copper binding by a unique family of metalloproteins is dependent on kynurenine formation.
Proc.Natl.Acad.Sci.USA, 118, 2021
2WK7
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BU of 2wk7 by Molmil
Structure of apo form of Vibrio cholerae CqsA
分子名称: CAI-1 AUTOINDUCER SYNTHASE, SULFATE ION
著者Jahan, N, Potter, J.A, Sheikh, M.A, Botting, C.H, Shirran, S.L, Westwood, N.J, Taylor, G.L.
登録日2009-06-08
公開日2009-07-21
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Insights Into the Biosynthesis of the Vibrio Cholerae Major Autoinducer Cai-1 from the Crystal Structure of the Plp-Dependent Enzyme Cqsa.
J.Mol.Biol., 392, 2009
2PI2
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BU of 2pi2 by Molmil
Full-length Replication protein A subunits RPA14 and RPA32
分子名称: 1,4-DIETHYLENE DIOXIDE, Replication protein A 14 kDa subunit, Replication protein A 32 kDa subunit
著者Deng, X, Borgstahl, G.E.
登録日2007-04-12
公開日2007-10-16
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure of the Full-length Human RPA14/32 Complex Gives Insights into the Mechanism of DNA Binding and Complex Formation.
J.Mol.Biol., 374, 2007
2VKI
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BU of 2vki by Molmil
Structure of the PDK1 PH domain K465E mutant
分子名称: 3-PHOPSHOINOSITIDE DEPENDENT PROTEIN KINASE 1, GLYCEROL, SULFATE ION
著者Komander, D, Bayascas, J.R, Deak, M, Alessi, D.R, van Aalten, D.M.F.
登録日2007-12-19
公開日2008-05-13
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Mutation of the Pdk1 Ph Domain Inhibits Protein Kinase B/Akt, Leading to Small Size and Insulin Resistance.
Mol.Cell.Biol., 28, 2008
3VAL
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BU of 3val by Molmil
Structure of U2AF65 variant with BrU5C1 DNA
分子名称: 1,4-DIETHYLENE DIOXIDE, DNA (5'-D(*C*UP*UP*UP*(BRU)P*UP*U)-3'), SULFATE ION, ...
著者Jenkins, J.L, Frato, K.H, Kielkopf, C.L.
登録日2011-12-29
公開日2013-02-13
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献U2AF65 adapts to diverse pre-mRNA splice sites through conformational selection of specific and promiscuous RNA recognition motifs.
Nucleic Acids Res., 41, 2013
4Q9F
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BU of 4q9f by Molmil
Crystal structure of type 1 ribosome inactivating protein from Momordica balsamina in complex with guanosine mono phosphate at 1.75 Angstrom resolution
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, GUANOSINE-5'-MONOPHOSPHATE, ...
著者Kushwaha, G.S, Pandey, S, Sinha, M, Kaur, P, Sharma, S, Singh, T.P.
登録日2014-05-01
公開日2014-05-28
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Crystal structure of type 1 ribosome inactivating protein from Momordica balsamina in complex with guanosine mono phosphate at 1.75 Angstrom resolution
To be Published
1PHP
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BU of 1php by Molmil
STRUCTURE OF THE ADP COMPLEX OF THE 3-PHOSPHOGLYCERATE KINASE FROM BACILLUS STEAROTHERMOPHILUS AT 1.65 ANGSTROMS
分子名称: 3-PHOSPHOGLYCERATE KINASE, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION
著者Davies, G.J, Watson, H.C.
登録日1994-04-12
公開日1994-06-22
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Structure of the ADP complex of the 3-phosphoglycerate kinase from Bacillus stearothermophilus at 1.65 A.
Acta Crystallogr.,Sect.D, 50, 1994
3VEO
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BU of 3veo by Molmil
Crystal structure of the O-carbamoyltransferase TobZ in complex with carbamoyl phosphate
分子名称: 1,2-ETHANEDIOL, FE (II) ION, O-carbamoyltransferase TobZ, ...
著者Parthier, C, Stubbs, M.T, Goerlich, S, Jaenecke, F.
登録日2012-01-09
公開日2012-01-25
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.187 Å)
主引用文献The O-Carbamoyltransferase TobZ Catalyzes an Ancient Enzymatic Reaction.
Angew.Chem.Int.Ed.Engl., 51, 2012
4QNJ
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BU of 4qnj by Molmil
The structure of wt A. thaliana IGPD2 in complex with Mn2+ and formate at 1.3A resolution
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, FORMIC ACID, ...
著者Bisson, C, Britton, K.L, Sedelnikova, S.E, Rodgers, H.F, Eadsforth, T.C, Viner, R, Hawkes, T.R, Baker, P.J, Rice, D.W.
登録日2014-06-18
公開日2015-06-24
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Crystal Structures Reveal that the Reaction Mechanism of Imidazoleglycerol-Phosphate Dehydratase Is Controlled by Switching Mn(II) Coordination.
Structure, 23, 2015
4QO4
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BU of 4qo4 by Molmil
co-crystal structure of MDM2 (17-111) with compound 16, {(3R,5R,6S)-5-(3-CHLOROPHENYL)-6-(4-CHLOROPHENYL)-1-[(1S)-1-(6-CYCLOPROPYLPYRIDIN-2-YL)PROPYL]-3-METHYL-2-OXOPIPERIDIN-3-YL}ACETIC ACID
分子名称: E3 ubiquitin-protein ligase Mdm2, {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-(6-cyclopropylpyridin-2-yl)propyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
著者Huang, X.
登録日2014-06-19
公開日2014-07-16
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of Potent and Simplified Piperidinone-Based Inhibitors of the MDM2-p53 Interaction.
ACS Med Chem Lett, 5, 2014
7DCH
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BU of 7dch by Molmil
Alpha-glucosidase from Weissella cibaria BBK-1 bound with acarbose
分子名称: 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-(1-4)-alpha-D-glucopyranose, Alpha-glycosidase, ...
著者Krusong, K, Wangpaiboon, K, Kim, S, Mori, T, Hakoshima, T.
登録日2020-10-26
公開日2021-08-11
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.692 Å)
主引用文献A GH13 alpha-glucosidase from Weissella cibaria uncommonly acts on short-chain maltooligosaccharides.
Acta Crystallogr D Struct Biol, 77, 2021
2PN9
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NMR structure of a kissing complex formed between the TAR RNA element of HIV-1 and a LNA modified aptamer
分子名称: 5'-R(*GP*GP*AP*GP*CP*CP*UP*GP*GP*GP*AP*GP*CP*UP*CP*C)-3', RNA 16-mer with locked residues 9-10
著者Lebars, I, Richard, T, Di Primo, C, Toulme, J.-J.
登録日2007-04-24
公開日2007-10-30
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献NMR structure of a kissing complex formed between the TAR RNA element of HIV-1 and a LNA-modified aptamer
Nucleic Acids Res., 35, 2007
3L3N
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Testis ACE co-crystal structure with novel inhibitor lisW
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, CHLORIDE ION, ...
著者Watermeyer, J.M, Kroger, W.L, O'Neil, H.G, Sewell, B.T, Sturrock, E.D.
登録日2009-12-17
公開日2010-04-28
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Characterization of domain-selective inhibitor binding in angiotensin-converting enzyme using a novel derivative of lisinopril.
Biochem.J., 428, 2010

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