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2RBS
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BU of 2rbs by Molmil
(r)(+)-3-chloro-1-phenyl-1-propanol in complex with T4 lysozyme L99A/M102Q
Descriptor: (1R)-3-chloro-1-phenylpropan-1-ol, Lysozyme, PHOSPHATE ION
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-19
Release date:2008-03-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.557 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
3TWX
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BU of 3twx by Molmil
Crystal structure of ARC4 from human Tankyrase 2 in complex with peptide from human FNBP1 (chimeric peptide)
Descriptor: 1,2-ETHANEDIOL, HEXAETHYLENE GLYCOL, SULFATE ION, ...
Authors:Guettler, S, Sicheri, F.
Deposit date:2011-09-22
Release date:2011-12-07
Last modified:2025-03-26
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural basis and sequence rules for substrate recognition by tankyrase explain the basis for cherubism disease.
Cell(Cambridge,Mass.), 147, 2011
5RHG
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BU of 5rhg by Molmil
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z235341991
Descriptor: 1,2-ETHANEDIOL, N-(2-methoxy-5-methylphenyl)glycinamide, NS3 Helicase, ...
Authors:Godoy, A.S, Mesquita, N.C.M.R, Oliva, G.
Deposit date:2020-05-25
Release date:2020-06-10
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:PanDDA analysis group deposition
To Be Published
7VY8
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BU of 7vy8 by Molmil
Matrix arm of active state CI from Q10-NADH dataset
Descriptor: (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ...
Authors:Gu, J.K, Yang, M.J.
Deposit date:2021-11-13
Release date:2022-12-14
Method:ELECTRON MICROSCOPY (2.6 Å)
Cite:The coupling mechanism of mammalian mitochondrial complex I.
Nat.Struct.Mol.Biol., 29, 2022
7VYA
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BU of 7vya by Molmil
Matrix arm of deactive state CI from Q10-NADH dataset
Descriptor: (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ...
Authors:Gu, J.K, Yang, M.J.
Deposit date:2021-11-13
Release date:2022-12-14
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:The coupling mechanism of mammalian mitochondrial complex I.
Nat.Struct.Mol.Biol., 29, 2022
2DAI
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BU of 2dai by Molmil
Solution Structure of the First UBA Domain in the Human Ubiquitin Associated Domain Containing 1 (UBADC1)
Descriptor: Ubiquitin associated domain containing 1
Authors:Zhao, C, Kigawa, T, Sato, M, Koshiba, S, Inoue, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI)
Deposit date:2005-12-14
Release date:2006-06-14
Last modified:2024-05-29
Method:SOLUTION NMR
Cite:Solution Structure of the First UBA Domain in the Human Ubiquitin Associated Domain Containing 1 (UBADC1)
To be Published
1YAR
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BU of 1yar by Molmil
Structure of Archeabacterial 20S proteasome mutant D9S- PA26 complex
Descriptor: GLYCEROL, Proteasome alpha subunit, Proteasome beta subunit, ...
Authors:Forster, A, Masters, E.I, Whitby, F.G, Robinson, H, Hill, C.P.
Deposit date:2004-12-17
Release date:2005-07-26
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The 1.9 A structure of a proteasome-11S activator complex and implications for proteasome-PAN/PA700 interactions.
Mol.Cell, 18, 2005
2I1Y
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BU of 2i1y by Molmil
Crystal structure of the phosphatase domain of human PTP IA-2
Descriptor: GLYCEROL, Receptor-type tyrosine-protein phosphatase
Authors:Faber-Barata, J, Patskovsky, Y, Alvarado, J, Smith, D, Koss, J, Wasserman, S.R, Ozyurt, S, Atwell, S, Powell, A, Kearins, M.C, Maletic, M, Rooney, I, Bain, K.T, Freeman, M, Russell, J.C, Thompson, D.A, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC)
Deposit date:2006-08-15
Release date:2006-08-29
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Structural genomics of protein phosphatases
J.STRUCT.FUNCT.GENOM., 8, 2007
2XH2
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BU of 2xh2 by Molmil
Engineering the enolase active site pocket: Crystal structure of the S39N D321A mutant of yeast enolase 1
Descriptor: 2-PHOSPHOGLYCERIC ACID, ENOLASE 1, MAGNESIUM ION
Authors:Schreier, B, Hocker, B.
Deposit date:2010-06-08
Release date:2010-08-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Engineering the Enolase Magnesium II Binding Site -Implications for its Evolution.
Biochemistry, 49, 2010
1Y1A
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BU of 1y1a by Molmil
CRYSTAL STRUCTURE OF CALCIUM AND INTEGRIN BINDING PROTEIN
Descriptor: CALCIUM ION, Calcium and integrin binding 1 (calmyrin), GLUTATHIONE
Authors:Blamey, C.J, Ceccarelli, C, Naik, U.P, Bahnson, B.J.
Deposit date:2004-11-17
Release date:2005-05-03
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The crystal structure of calcium- and integrin-binding protein 1: Insights into redox regulated functions
Protein Sci., 14, 2005
5Z57
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BU of 5z57 by Molmil
Cryo-EM structure of the human activated spliceosome (late Bact) at 6.5 angstrom
Descriptor: 116 kDa U5 small nuclear ribonucleoprotein component, ALANINE, BUD13 homolog, ...
Authors:Zhang, X, Yan, C, Zhan, X, Li, L, Lei, J, Shi, Y.
Deposit date:2018-01-17
Release date:2018-09-19
Last modified:2024-10-30
Method:ELECTRON MICROSCOPY (6.5 Å)
Cite:Structure of the human activated spliceosome in three conformational states.
Cell Res., 28, 2018
7VYN
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BU of 7vyn by Molmil
Matrix arm of active state CI from Q1-NADH dataset
Descriptor: (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ...
Authors:Gu, J, Yang, M.
Deposit date:2021-11-14
Release date:2022-12-28
Last modified:2023-06-28
Method:ELECTRON MICROSCOPY (2.4 Å)
Cite:The coupling mechanism of mammalian mitochondrial complex I.
Nat.Struct.Mol.Biol., 29, 2022
3L3N
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BU of 3l3n by Molmil
Testis ACE co-crystal structure with novel inhibitor lisW
Descriptor: 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, ...
Authors:Watermeyer, J.M, Kroger, W.L, O'Neil, H.G, Sewell, B.T, Sturrock, E.D.
Deposit date:2009-12-17
Release date:2010-04-28
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Characterization of domain-selective inhibitor binding in angiotensin-converting enzyme using a novel derivative of lisinopril.
Biochem.J., 428, 2010
1CZF
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BU of 1czf by Molmil
ENDO-POLYGALACTURONASE II FROM ASPERGILLUS NIGER
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, POLYGALACTURONASE II, ZINC ION
Authors:van Santen, Y, Kalk, K.H, Dijkstra, B.W.
Deposit date:1999-09-02
Release date:1999-10-28
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:1.68-A crystal structure of endopolygalacturonase II from Aspergillus niger and identification of active site residues by site-directed mutagenesis.
J.Biol.Chem., 274, 1999
2XH0
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BU of 2xh0 by Molmil
Engineering the enolase active site pocket: Crystal structure of the S39N Q167K D321R mutant of yeast enolase 1
Descriptor: ENOLASE 1, MAGNESIUM ION, PHOSPHOENOLPYRUVATE
Authors:Schreier, B, Hocker, B.
Deposit date:2010-06-08
Release date:2010-08-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Engineering the Enolase Magnesium II Binding Site -Implications for its Evolution.
Biochemistry, 49, 2010
7K03
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BU of 7k03 by Molmil
Crystal structure of the tandem bromodomain (BD1 and BD2) of human TAF1 bound to ATR kinase inhibitor AZD6738
Descriptor: 1,2-ETHANEDIOL, 4-(4-{1-[(R)-amino(hydroxy)methyl-lambda~4~-sulfanyl]cyclopropyl}-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine, Transcription initiation factor TFIID subunit 1
Authors:Karim, M.R, Schonbrunn, E.
Deposit date:2020-09-03
Release date:2021-09-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022
3WY4
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BU of 3wy4 by Molmil
Crystal structure of alpha-glucosidase mutant E271Q in complex with maltose
Descriptor: Alpha-glucosidase, GLYCEROL, MAGNESIUM ION, ...
Authors:Shen, X, Gai, Z, Kato, K, Yao, M.
Deposit date:2014-08-18
Release date:2015-06-10
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural analysis of the alpha-glucosidase HaG provides new insights into substrate specificity and catalytic mechanism
Acta Crystallogr. D Biol. Crystallogr., 71, 2015
1YAL
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BU of 1yal by Molmil
CARICA PAPAYA CHYMOPAPAIN AT 1.7 ANGSTROMS RESOLUTION
Descriptor: CHYMOPAPAIN
Authors:Maes, D, Bouckaert, J, Poortmans, F, Wyns, L, Looze, Y.
Deposit date:1996-06-20
Release date:1996-12-23
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure of chymopapain at 1.7 A resolution.
Biochemistry, 35, 1996
3RK4
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BU of 3rk4 by Molmil
Structure of Rhodococcus rhodochrous haloalkane dehalogenase mutant DhaA31
Descriptor: CHLORIDE ION, Haloalkane dehalogenase
Authors:Lahoda, M, Stsiapanava, A, Mesters, J, Chaloupkova, R, Damborsky, J, Kuta Smatanova, I.
Deposit date:2011-04-17
Release date:2012-04-18
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Crystallographic analysis of 1,2,3-trichloropropane biodegradation by the haloalkane dehalogenase DhaA31.
Acta Crystallogr.,Sect.D, 70, 2014
7K1P
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BU of 7k1p by Molmil
Crystal structure of the second bromodomain (BD2) of human TAF1 bound to bromosporine
Descriptor: 1,2-ETHANEDIOL, Bromosporine, Transcription initiation factor TFIID subunit 1
Authors:Karim, M.R, Schonbrunn, E.
Deposit date:2020-09-08
Release date:2021-09-22
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022
5OOP
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BU of 5oop by Molmil
Structure of CHK1 10-pt. mutant complex with AMP-PNP
Descriptor: PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Serine/threonine-protein kinase Chk1
Authors:Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E.
Deposit date:2017-08-08
Release date:2017-10-25
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
7K6F
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BU of 7k6f by Molmil
Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 in complex with MES (2-(N-morpholino)ethanesulfonic acid)
Descriptor: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, ...
Authors:Karim, M.R, Bikowitz, M.J, Schonbrunn, E.
Deposit date:2020-09-20
Release date:2021-09-22
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022
7K42
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BU of 7k42 by Molmil
Crystal structure of the second bromodomain (BD2) of human TAF1 bound to dioxane
Descriptor: 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, SULFATE ION, ...
Authors:Karim, M.R, Schonbrunn, E.
Deposit date:2020-09-14
Release date:2021-09-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022
7K4I
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BU of 7k4i by Molmil
Human Arginase 1 in complex with compound 06.
Descriptor: 3-[(1~{S},2~{S},5~{R})-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION
Authors:Palte, R.L.
Deposit date:2020-09-15
Release date:2021-10-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Comprehensive Strategies to Bicyclic Prolines: Applications in the Synthesis of Potent Arginase Inhibitors.
Acs Med.Chem.Lett., 12, 2021
4K42
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BU of 4k42 by Molmil
Crystal structure of actin in complex with synthetic AplC tail analogue SF01 [(3R,4S,5R,6S,10R,11R,12R)-11-(acetyloxy)-1-(benzyloxy)-14-[formyl(methyl)amino]-5-hydroxy-4,6,10,12-tetramethyl-9-oxotetradecan-3-yl propanoate]
Descriptor: (3R,4S,5R,6S,10R,11R,12R)-11-(acetyloxy)-1-(benzyloxy)-14-[formyl(methyl)amino]-5-hydroxy-4,6,10,12-tetramethyl-9-oxotetradecan-3-yl propanoate, ADENOSINE-5'-DIPHOSPHATE, Actin, ...
Authors:Pereira, J.H, Petchprayoon, C, Moriarty, N.W, Fink, S.J, Cecere, G, Paterson, I, Adams, P.D, Marriott, G.
Deposit date:2013-04-11
Release date:2014-10-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural and biochemical studies of actin in complex with synthetic macrolide tail analogues.
Chemmedchem, 9, 2014

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