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3BYM
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BU of 3bym by Molmil
X-ray co-crystal structure aminobenzimidazole triazine 1 bound to Lck
Descriptor: N-phenyl-1-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}-1H-benzimidazol-2-amine, Proto-oncogene tyrosine-protein kinase LCK, SULFATE ION
Authors:Huang, X.
Deposit date:2008-01-16
Release date:2008-09-16
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based design of novel 2-amino-6-phenyl-pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-ones as potent and orally active inhibitors of lymphocyte specific kinase (Lck): synthesis, SAR, and in vivo anti-inflammatory activity.
J.Med.Chem., 51, 2008
6NI9
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BU of 6ni9 by Molmil
Pseudomonas fluorescens isocyanide hydratase at 274 K qFit multiconformer model
Descriptor: Isonitrile hydratase InhA
Authors:Wilson, M.A, Dasgupta, M, van den Bedem, H.
Deposit date:2018-12-26
Release date:2019-11-20
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.201 Å)
Cite:Mix-and-inject XFEL crystallography reveals gated conformational dynamics during enzyme catalysis.
Proc.Natl.Acad.Sci.USA, 116, 2019
6NI5
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BU of 6ni5 by Molmil
Pseudomonas fluorescens isocyanide hydratase at 274 K G150A mutant
Descriptor: Isonitrile hydratase InhA
Authors:Wilson, M.A, Dasgupta, M, van den Bedem, H.
Deposit date:2018-12-26
Release date:2019-11-20
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Mix-and-inject XFEL crystallography reveals gated conformational dynamics during enzyme catalysis.
Proc.Natl.Acad.Sci.USA, 116, 2019
6NI6
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BU of 6ni6 by Molmil
Pseudomonas fluorescens isocyanide hydratase at 274 K
Descriptor: Isonitrile hydratase InhA
Authors:Wilson, M.A, Dasgupta, M, van den Bedem, H.
Deposit date:2018-12-26
Release date:2019-11-20
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.201 Å)
Cite:Mix-and-inject XFEL crystallography reveals gated conformational dynamics during enzyme catalysis.
Proc.Natl.Acad.Sci.USA, 116, 2019
3BYO
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BU of 3byo by Molmil
X-Ray co-crystal structure of 2-amino-6-phenylpyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one 25 bound to Lck
Descriptor: 6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one, Proto-oncogene tyrosine-protein kinase LCK, SULFATE ION
Authors:Huang, X.
Deposit date:2008-01-16
Release date:2008-12-30
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based design of novel 2-amino-6-phenyl-pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-ones as potent and orally active inhibitors of lymphocyte specific kinase (Lck): synthesis, SAR, and in vivo anti-inflammatory activity.
J.Med.Chem., 51, 2008
2NQ3
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BU of 2nq3 by Molmil
Crystal structure of the C2 Domain of Human Itchy Homolog E3 Ubiquitin Protein Ligase
Descriptor: CHLORIDE ION, Itchy homolog E3 ubiquitin protein ligase
Authors:Walker, J.R, Avvakumov, G.V, Xue, S, Butler-Cole, C, Finerty Jr, P.J, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC)
Deposit date:2006-10-30
Release date:2006-11-14
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The C2 Domain of Human Itchy Homolog E3 Ubiquitin Protein Ligase
To be Published
5WRL
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BU of 5wrl by Molmil
Mu2 subunit of the clathrin adaptor complex AP2 in complex with IRS-1 Y628 peptide
Descriptor: AP-2 complex subunit mu, Insulin receptor substrate 1
Authors:Yoneyama, Y, Niwa, H, Umehara, T, Yokoyama, S, Hakuno, F, Takahashi, S.
Deposit date:2016-12-02
Release date:2017-12-06
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3.095 Å)
Cite:IRS-1 acts as an endocytic regulator of IGF-I receptor to facilitate sustained IGF signaling
Elife, 7, 2018
5WRK
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BU of 5wrk by Molmil
Mu2 subunit of the clathrin adaptor complex AP2 in complex with IRS-1 Y608 peptide
Descriptor: AP-2 complex subunit mu, Insulin receptor substrate 1, NICKEL (II) ION
Authors:Yoneyama, Y, Niwa, H, Umehara, T, Yokoyama, S, Hakuno, F, Takahashi, S.
Deposit date:2016-12-02
Release date:2017-12-06
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:IRS-1 acts as an endocytic regulator of IGF-I receptor to facilitate sustained IGF signaling
Elife, 7, 2018
5WRM
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BU of 5wrm by Molmil
Mu2 subunit of the clathrin adaptor complex AP2 in complex with IRS-1 Y658 peptide
Descriptor: AP-2 complex subunit mu, Insulin receptor substrate 1
Authors:Yoneyama, Y, Niwa, H, Umehara, T, Yokoyama, S, Hakuno, F, Takahashi, S.
Deposit date:2016-12-02
Release date:2017-12-06
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.597 Å)
Cite:IRS-1 acts as an endocytic regulator of IGF-I receptor to facilitate sustained IGF signaling
Elife, 7, 2018
2B54
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BU of 2b54 by Molmil
Human cyclin dependent kinase 2 (CKD2)complexed with DIN-232305
Descriptor: 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE, Cell division protein kinase 2
Authors:Chang, C.-C.
Deposit date:2005-09-27
Release date:2005-10-11
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Synthesis and biological evaluation of 1-aryl-4,5-dihydro-1h-pyraxolo[3,4-d]pyrimidin-4-one inhibitors of cyclin dependent kinases
J.Med.Chem., 47, 2004
1LZN
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BU of 1lzn by Molmil
NEUTRON STRUCTURE OF HEN EGG-WHITE LYSOZYME
Descriptor: NITRATE ION, PROTEIN (LYSOZYME), SODIUM ION
Authors:Bon, C.I, Lehmann, M.S, Wilkinson, C.
Deposit date:1999-03-23
Release date:1999-04-01
Last modified:2023-12-27
Method:NEUTRON DIFFRACTION (1.7 Å)
Cite:Quasi-Laue neutron-diffraction study of the water arrangement in crystals of triclinic hen egg-white lysozyme.
Acta Crystallogr.,Sect.D, 55, 1999
6TOU
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BU of 6tou by Molmil
Rabies virus glycoprotein PH domain in complex with the scFv fragment of broadly neutralizing human antibody RVC20
Descriptor: CALCIUM ION, CHLORIDE ION, Glycoprotein,Glycoprotein, ...
Authors:Hellert, J, Rey, F.A.
Deposit date:2019-12-12
Release date:2020-02-12
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.587 Å)
Cite:Structure of the prefusion-locking broadly neutralizing antibody RVC20 bound to the rabies virus glycoprotein.
Nat Commun, 11, 2020
2IF9
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BU of 2if9 by Molmil
Crystal Structure of SV40 T-antigen origin binding domain disulfide-linked dimer
Descriptor: Large T antigen
Authors:Meinke, G, Bullock, P.A, Bohm, A.
Deposit date:2006-09-20
Release date:2007-02-13
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.586 Å)
Cite:The Crystal Structure of the SV40 T-Antigen Origin Binding Domain in Complex with DNA
Plos Biol., 5, 2007
7D49
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BU of 7d49 by Molmil
X-ray crystal Structure of E.coli Dihydrofolate Reductase complexed with folate and NADP+ at pH4.5
Descriptor: Dihydrofolate reductase, FOLIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Wan, Q, Dealwis, C.
Deposit date:2020-09-23
Release date:2021-06-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.651 Å)
Cite:Capturing the Catalytic Proton of Dihydrofolate Reductase: Implications for General Acid-Base Catalysis
Acs Catalysis, 11, 2021
7D3Z
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BU of 7d3z by Molmil
X-ray crystal Structure of E.coli Dihydrofolate Reductase complexed with folate and NADP+ at pH4.5
Descriptor: Dihydrofolate reductase, FOLIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Wan, Q, Dealwis, C.
Deposit date:2020-09-21
Release date:2021-06-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Capturing the Catalytic Proton of Dihydrofolate Reductase: Implications for General Acid-Base Catalysis
Acs Catalysis, 11, 2021
7D4X
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BU of 7d4x by Molmil
X-ray crystal Structure of E.coli Dihydrofolate Reductase complexed with folate and NADP+ at pH7.0
Descriptor: Dihydrofolate reductase, FOLIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Wan, Q, Dealwis, C.
Deposit date:2020-09-24
Release date:2021-06-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.599 Å)
Cite:Capturing the Catalytic Proton of Dihydrofolate Reductase: Implications for General Acid-Base Catalysis
Acs Catalysis, 11, 2021
7D4L
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BU of 7d4l by Molmil
X-ray crystal Structure of E.coli Dihydrofolate Reductase complexed with folate and NADP+ at pH7.0
Descriptor: Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ...
Authors:Wan, Q, Dealwis, C.
Deposit date:2020-09-24
Release date:2021-06-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Capturing the Catalytic Proton of Dihydrofolate Reductase: Implications for General Acid-Base Catalysis
Acs Catalysis, 11, 2021
7D6G
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BU of 7d6g by Molmil
Neutron crystal Structure of E.coli Dihydrofolate Reductase complexed with folate and NADP+ at pH4.5
Descriptor: Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ...
Authors:Wan, Q, Dealwis, C.
Deposit date:2020-09-30
Release date:2021-06-09
Last modified:2024-04-03
Method:NEUTRON DIFFRACTION (1.65 Å), X-RAY DIFFRACTION
Cite:Capturing the Catalytic Proton of Dihydrofolate Reductase: Implications for General Acid-Base Catalysis
Acs Catalysis, 11, 2021
4Q11
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BU of 4q11 by Molmil
Crystal structure of Proteus mirabilis transcriptional regulator protein Crl at 1.95A resolution
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Sigma factor-binding protein Crl
Authors:Norel, F, Mayer, C, Saul, F.A, Haouz, A.
Deposit date:2014-04-02
Release date:2014-08-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural and functional features of Crl proteins and identification of conserved surface residues required for interaction with the RpoS/ sigma S subunit of RNA polymerase.
Biochem.J., 463, 2014
2OFV
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BU of 2ofv by Molmil
crystal structure of aminoquinazoline 1 bound to Lck
Descriptor: 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE, Proto-oncogene tyrosine-protein kinase LCK
Authors:Huang, X.
Deposit date:2007-01-04
Release date:2007-02-27
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Aminoquinazolines as Potent, Orally Bioavailable Inhibitors of Lck: Synthesis, SAR, and in Vivo Anti-Inflammatory Activity
J.Med.Chem., 49, 2006
6UND
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BU of 6und by Molmil
Pseudomonas fluorescens isocyanide hydratase thioimidate intermediate at 298 K XFEL data
Descriptor: Isonitrile hydratase InhA, N-(4-nitrophenyl)methanimine
Authors:Dasgupta, M, van den Bedem, H, Wilson, M.A.
Deposit date:2019-10-11
Release date:2019-11-20
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Mix-and-inject XFEL crystallography reveals gated conformational dynamics during enzyme catalysis.
Proc.Natl.Acad.Sci.USA, 116, 2019
6UNF
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BU of 6unf by Molmil
Pseudomonas fluorescens isocyanide hydratase post-catalysis at 298 K XFEL data
Descriptor: Isonitrile hydratase InhA
Authors:Dasgupta, M, van den Bedem, H, Wilson, M.A.
Deposit date:2019-10-11
Release date:2019-11-20
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Mix-and-inject XFEL crystallography reveals gated conformational dynamics during enzyme catalysis.
Proc.Natl.Acad.Sci.USA, 116, 2019
5E5J
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BU of 5e5j by Molmil
Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 6.0
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease
Authors:Kovalevsky, A.Y, Gerlits, O.O.
Deposit date:2015-10-08
Release date:2016-05-04
Last modified:2024-03-06
Method:NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION
Cite:Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site.
Angew.Chem.Int.Ed.Engl., 55, 2016
2GUB
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BU of 2gub by Molmil
Crystal Structure of Metal Free D-Xylose Isomerase.
Descriptor: Xylose isomerase
Authors:Carrell, H.L, Katz, A.K, Glusker, J.P.
Deposit date:2006-04-29
Release date:2006-05-16
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Locating active-site hydrogen atoms in D-xylose isomerase: Time-of-flight neutron diffraction.
Proc.Natl.Acad.Sci.Usa, 103, 2006
8OFN
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BU of 8ofn by Molmil
Structure of the yellow fever virus (Asibi strain) dimeric envelope protein
Descriptor: Envelope glycoprotein, SULFATE ION
Authors:Covernton, E, Vaney, M.C, Barba-Spaeth, G, Rey, F.A.
Deposit date:2023-03-16
Release date:2023-08-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.48 Å)
Cite:New insight into flavivirus maturation from structure/function studies of the yellow fever virus envelope protein complex.
Mbio, 14, 2023

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