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5VD0
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BU of 5vd0 by Molmil
CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH MK1775
Descriptor: 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, DI(HYDROXYETHYL)ETHER, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
Authors:Zhu, J.-Y, Schonbrunn, E.
Deposit date:2017-04-01
Release date:2017-08-23
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
3L5D
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BU of 3l5d by Molmil
Structure of BACE Bound to SCH723873
Descriptor: 1-butyl-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea, Beta-secretase 1, D(-)-TARTARIC ACID
Authors:Strickland, C, Zhu, Z.
Deposit date:2009-12-21
Release date:2010-02-16
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
3KOQ
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BU of 3koq by Molmil
Crystal structure of a nitroreductase family protein (cd3355) from clostridium difficile 630 at 1.58 A resolution
Descriptor: CHLORIDE ION, FLAVIN MONONUCLEOTIDE, GLYCEROL, ...
Authors:Joint Center for Structural Genomics (JCSG)
Deposit date:2009-11-13
Release date:2009-12-01
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Crystal structure of Nitroreductase family protein (YP_001089872.1) from Clostridium difficile 630 at 1.58 A resolution
To be published
6N7C
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BU of 6n7c by Molmil
Structure of the human JAK1 kinase domain with compound 56
Descriptor: GLYCEROL, N-[5-(3-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1
Authors:Lupardus, P.J, Brown, D.
Deposit date:2018-11-27
Release date:2019-04-24
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Bioorg.Med.Chem.Lett., 29, 2019
5FE2
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BU of 5fe2 by Molmil
Crystal structure of human PCAF bromodomain in complex with fragment BR013 (fragment 3)
Descriptor: 1,2-ETHANEDIOL, 2-methyl-3~{H}-isoindol-1-one, Histone acetyltransferase KAT2B
Authors:Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2015-12-16
Release date:2016-01-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
5FE9
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BU of 5fe9 by Molmil
Crystal structure of human PCAF bromodomain in complex with compound SL1122 (compound 13)
Descriptor: 1,2-ETHANEDIOL, Histone acetyltransferase KAT2B, ~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)methanesulfonamide
Authors:Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2015-12-16
Release date:2016-01-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
6DA3
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BU of 6da3 by Molmil
Human CYP3A4 bound to an inhibitor
Descriptor: Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
Authors:Sevrioukova, I.F.
Deposit date:2018-05-01
Release date:2019-04-03
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.37 Å)
Cite:Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4.
Biochemistry, 58, 2019
5VIC
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BU of 5vic by Molmil
Crystal structure of anti-Zika antibody Z004 bound to DENV-1 Envelope protein DIII
Descriptor: Dengue 1 Envelope DIII domain, Fab heavy chain, Fab light chain
Authors:Keeffe, J.R, West Jr, A.P, Gristick, H.B, Bjorkman, P.J.
Deposit date:2017-04-14
Release date:2017-05-03
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (3 Å)
Cite:Recurrent Potent Human Neutralizing Antibodies to Zika Virus in Brazil and Mexico.
Cell, 169, 2017
1OJH
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BU of 1ojh by Molmil
Crystal structure of NblA from PCC 7120
Descriptor: 1,2-ETHANEDIOL, NBLA
Authors:Bienert, R, Baier, K, Lockau, W, Heinemann, U.
Deposit date:2003-07-10
Release date:2004-07-15
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structure of Nbla from Anabaena Sp. Pcc 7120, a Small Protein Playing a Key Role in Phycobilisome Degradation.
J.Biol.Chem., 281, 2006
1XRW
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BU of 1xrw by Molmil
Solution Structure of a Platinum-Acridine Modified Octamer
Descriptor: 1-[2-(ACRIDIN-9-YLAMINO)ETHYL]-1,3-DIMETHYLTHIOUREA-PLATINUM(II)-ETHANE-1,2-DIAMINE, 5'-D(*CP*CP*TP*CP*GP*TP*CP*C)-3', 5'-D(*GP*GP*AP*CP*GP*AP*GP*G)-3'
Authors:Baruah, H, Wright, M.W, Bierbach, U.
Deposit date:2004-10-16
Release date:2005-05-03
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:Solution Structural Study of a DNA Duplex Containing the Guanine-N7 Adduct Formed by a Cytotoxic Platinum-Acridine Hybrid Agent
Biochemistry, 44, 2005
1Z9E
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BU of 1z9e by Molmil
Solution structure of the HIV-1 integrase-binding domain in LEDGF/p75
Descriptor: PC4 and SFRS1 interacting protein 2
Authors:Cherepanov, P, Sun, Z.-Y.J, Rahman, S, Maertens, G, Wagner, G, Engelman, A.
Deposit date:2005-04-01
Release date:2005-05-17
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Solution structure of the HIV-1 integrase-binding domain in LEDGF/p75
Nat.Struct.Mol.Biol., 12, 2005
6K9W
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BU of 6k9w by Molmil
Crystal Structures of Endo-beta-1,4-xylanase II Complexed with Xylotriose
Descriptor: Endo-1,4-beta-xylanase 2, IODIDE ION
Authors:Li, C, Wan, Q.
Deposit date:2019-06-18
Release date:2021-01-27
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Studying the Role of a Single Mutation of a Family 11 Glycoside Hydrolase Using High-Resolution X-ray Crystallography.
Protein J., 39, 2020
2QF4
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BU of 2qf4 by Molmil
High resolution structure of the major periplasmic domain from the cell shape-determining filament MreC (orthorhombic form)
Descriptor: 1,2-ETHANEDIOL, Cell shape determining protein MreC, SULFATE ION
Authors:Lovering, A.L, Strynadka, N.C.J.
Deposit date:2007-06-26
Release date:2007-08-07
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:High-resolution Structure of the Major Periplasmic Domain from the Cell Shape-determining Filament MreC.
J.Mol.Biol., 372, 2007
5FDC
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BU of 5fdc by Molmil
Crystal structure of Human Carbonic Anhydrase II in complex with the anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog.
Descriptor: 3-[(sulfamoylamino)methyl]-1-benzothiophene, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, ...
Authors:Di Fiore, A, De Simone, G, Alterio, V, Riccio, V, Winum, J.-Y, Carta, F, Supuran, C.T.
Deposit date:2015-12-16
Release date:2016-05-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:The anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog strongly inhibit carbonic anhydrases: solution and X-ray crystallographic studies.
Org.Biomol.Chem., 14, 2016
3KOG
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BU of 3kog by Molmil
Crystal structure of Putative pore-forming toxin (YP_001301288.1) from Bacteroides vulgatus ATCC 8482 at 1.85 A resolution
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, ACETATE ION, GLYCEROL, ...
Authors:Joint Center for Structural Genomics (JCSG)
Deposit date:2009-11-13
Release date:2009-12-01
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Crystal structure of Putative pore-forming toxin (YP_001301288.1) from Bacteroides vulgatus ATCC 8482 at 1.85 A resolution
To be published
5WE8
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BU of 5we8 by Molmil
Crystal structure of WNK1 in complex with N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide (compound 8)
Descriptor: MANGANESE (II) ION, N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
Authors:Xie, X, Kohls, D.
Deposit date:2017-07-07
Release date:2017-08-16
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.006 Å)
Cite:Optimization of Allosteric With-No-Lysine (WNK) Kinase Inhibitors and Efficacy in Rodent Hypertension Models.
J. Med. Chem., 60, 2017
3L5C
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BU of 3l5c by Molmil
Structure of BACE Bound to SCH723871
Descriptor: 1-(4-cyanophenyl)-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea, Beta-secretase 1, D(-)-TARTARIC ACID
Authors:Strickland, C, Zhu, Z.
Deposit date:2009-12-21
Release date:2010-02-16
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
5BWB
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BU of 5bwb by Molmil
ACETYLCHOLINESTERASE (E.C. 3.1.1.7) FROM TORPEDO CALIFORNICA IN COMPLEX WITH THE BIS-IMIDAZOLIUM OXIME 2BIM-7
Descriptor: (Z,Z)-[heptane-1,7-diylbis(1H-imidazol-1-yl-2-ylidene)]bis(N-hydroxymethanamine), 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Legler, P.M, Millard, C.B.
Deposit date:2015-06-07
Release date:2015-09-09
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:A conformational change in the peripheral anionic site of Torpedo californica acetylcholinesterase induced by a bis-imidazolium oxime.
Acta Crystallogr.,Sect.D, 71, 2015
7GNS
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BU of 7gns by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-50a80394-1 (Mpro-P3050)
Descriptor: 1-{[(3'S,4'R)-6-chloro-1'-(isoquinolin-4-yl)-4'-methyl-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile, 3C-like proteinase, CHLORIDE ION, ...
Authors:Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
Deposit date:2023-08-11
Release date:2023-11-08
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.617 Å)
Cite:Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
4DFE
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BU of 4dfe by Molmil
Crystal structure of 3-oxoacyl-[acyl-carrier-protein] synthase III from Burkholderia xenovorans
Descriptor: 1,2-ETHANEDIOL, 3-oxoacyl-[acyl-carrier-protein] synthase 3
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2012-01-23
Release date:2012-02-08
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Combining functional and structural genomics to sample the essential Burkholderia structome.
Plos One, 8, 2013
5CF8
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BU of 5cf8 by Molmil
CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE
Descriptor: N,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide, Tyrosine-protein kinase JAK2
Authors:Sack, J.S.
Deposit date:2015-07-08
Release date:2015-08-26
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of a Highly Selective JAK2 Inhibitor, BMS-911543, for the Treatment of Myeloproliferative Neoplasms.
Acs Med.Chem.Lett., 6, 2015
397D
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BU of 397d by Molmil
A 1.3 A RESOLUTION CRYSTAL STRUCTURE OF THE HIV-1 TRANS-ACTIVATION RESPONSE REGION RNA STEM REVEALS A METAL ION-DEPENDENT BULGE CONFORMATION
Descriptor: CALCIUM ION, RNA (5'-R(*GP*CP*UP*CP*UP*CP*UP*GP*GP*CP*CP*C)-3'), RNA (5'-R(*GP*GP*CP*CP*AP*GP*AP*UP*CP*UP*GP*AP*GP*CP*G)-3')
Authors:Ippolito, J.A, Steitz, T.A.
Deposit date:1998-04-30
Release date:1998-09-11
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:A 1.3-A resolution crystal structure of the HIV-1 trans-activation response region RNA stem reveals a metal ion-dependent bulge conformation.
Proc.Natl.Acad.Sci.USA, 95, 1998
3L1B
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BU of 3l1b by Molmil
Complex Structure of FXR Ligand-binding domain with a tetrahydroazepinoindole compound
Descriptor: 1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morpholin-4-ylpropoxy)phenyl]carbonyl}-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate, Farnesoid X receptor
Authors:Xu, W, Lundquist, J.T.
Deposit date:2009-12-11
Release date:2010-03-02
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Improvement of Physiochemical Properties of the Tetrahydroazepinoindole Series of Farnesoid X Receptor (FXR) Agonists: Beneficial Modulation of Lipids in Primates.
J.Med.Chem., 53, 2010
1X95
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BU of 1x95 by Molmil
Solution structure of the DNA-hexamer ATGCAT complexed with DNA Bis-intercalating Anticancer Drug XR5944 (MLN944)
Descriptor: 1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-2,11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM, 5'-D(*AP*TP*GP*CP*AP*T)-3'
Authors:Dai, J, Punchihewa, C, Mistry, P, Ooi, A.T, Yang, D.
Deposit date:2004-08-19
Release date:2004-09-28
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:Novel DNA bis-intercalation by MLN944, a potent clinical bisphenazine anticancer drug.
J.Biol.Chem., 279, 2004
1D78
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BU of 1d78 by Molmil
HIGH RESOLUTION REFINEMENT OF THE HEXAGONAL A-DNA OCTAMER D(GTGTACAC) AT 1.4 ANGSTROMS RESOLUTION
Descriptor: DNA (5'-D(*GP*TP*GP*TP*AP*CP*AP*C)-3')
Authors:Thota, N, Li, X.H, Bingman, C.A, Sundaralingam, M.
Deposit date:1992-06-12
Release date:1993-04-15
Last modified:2023-03-22
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:High-resolution refinement of the hexagonal A-DNA octamer d(GTGTACAC) at 1.4 A.
Acta Crystallogr.,Sect.D, 49, 1993

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