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5M4V
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BU of 5m4v by Molmil
X-ray structure of the mambaquaretin-1, a selective antagonist of the vasopressin type 2 receptor
Descriptor: CHLORIDE ION, Mambaquaretin-1, S-1,2-PROPANEDIOL
Authors:Stura, E.A, Vera, L, Ciolek, J, Mourier, G, Gilles, N.
Deposit date:2016-10-19
Release date:2017-05-03
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.06 Å)
Cite:Green mamba peptide targets type-2 vasopressin receptor against polycystic kidney disease.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
7G9Y
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BU of 7g9y by Molmil
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z2678251369
Descriptor: 1,2-ETHANEDIOL, 2-tert-butyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine, DI(HYDROXYETHYL)ETHER, ...
Authors:Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F.
Deposit date:2023-07-03
Release date:2023-07-26
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:PanDDA analysis group deposition
To Be Published
7VL5
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BU of 7vl5 by Molmil
The complex structure of beta-1,2-glucosyltransferase from Ignavibacterium album with n-octyl-beta-D-glucoside
Descriptor: Beta-galactosidase, CALCIUM ION, octyl beta-D-glucopyranoside
Authors:Kobayashi, K, Shimizu, H, Tanaka, N, Kuramochi, K, Nakai, H, Nakajima, M, Taguchi, H.
Deposit date:2021-10-01
Release date:2022-03-09
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Characterization and structural analyses of a novel glycosyltransferase acting on the beta-1,2-glucosidic linkages.
J.Biol.Chem., 298, 2022
7BG6
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BU of 7bg6 by Molmil
HRV14 native particle solved by cryoEM
Descriptor: Genome polyprotein, RNA-octamer (5'-R(P*UP*GP*UP*UP*UP*UP*UP*A)-3')
Authors:Hrebik, D, Fuzik, T, Plevka, P.
Deposit date:2021-01-06
Release date:2021-05-19
Last modified:2024-07-10
Method:ELECTRON MICROSCOPY (2.6 Å)
Cite:ICAM-1 induced rearrangements of capsid and genome prime rhinovirus 14 for activation and uncoating.
Proc.Natl.Acad.Sci.USA, 118, 2021
1AMT
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BU of 1amt by Molmil
Crystal structure of alamethicin at 1.5 angstrom resolution
Descriptor: ACETONITRILE, ALAMETHICIN F30, METHANOL
Authors:Fox, R.O, Richards, F.M.
Deposit date:1987-12-08
Release date:1988-10-09
Last modified:2025-03-26
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:A Voltage-Gated Ion Channel Model Inferred from the Crystal Structure of Alamethicin at 1.5-A Resolution.
Nature, 300, 1982
6F91
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BU of 6f91 by Molmil
Structure of the family GH92 alpha-mannosidase BT3965 from Bacteroides thetaiotaomicron
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ...
Authors:Thompson, A.J, Spears, R.J, Zhu, Y, Suits, M.D.L, Williams, S.J, Gilbert, H.J, Davies, G.J.
Deposit date:2017-12-13
Release date:2018-05-02
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Bacteroides thetaiotaomicron generates diverse alpha-mannosidase activities through subtle evolution of a distal substrate-binding motif.
Acta Crystallogr D Struct Biol, 74, 2018
7B36
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BU of 7b36 by Molmil
MST4 in complex with compound G-5555
Descriptor: 1,2-ETHANEDIOL, 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, CHLORIDE ION, ...
Authors:Tesch, R, Rak, M, Joerger, A.C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-11-28
Release date:2020-12-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.10681081 Å)
Cite:Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors.
J.Med.Chem., 64, 2021
7VC1
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BU of 7vc1 by Molmil
Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in Complex with inhibitor L95 and L-proline in space group P21
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ...
Authors:Yogavel, M, Malhotra, N, Sharma, A.
Deposit date:2021-09-01
Release date:2022-09-07
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.892 Å)
Cite:Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Plos Pathog., 19, 2023
9FSU
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BU of 9fsu by Molmil
Yeast 20S proteasome with human beta1i (1-51) in complex with epoxyketone inhibitor 16
Descriptor: (2S)-N-[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]-2-(2-morpholin-4-ylethanoylamino)-4-oxidanyl-butanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ...
Authors:Maurits, E, Huber, E.M, Dekker, P.M, Wang, X, Heinemeyer, W, Florea, B.I, Groll, M, Overkleeft, H.S.
Deposit date:2024-06-21
Release date:2025-04-30
Last modified:2025-09-10
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structure-based design of peptide epoxyketones selectively targeting the three human immunoproteasome active sites
To Be Published
5HVX
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BU of 5hvx by Molmil
Full length Wild-Type Open-form Sodium Channel NavMs
Descriptor: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DODECAETHYLENE GLYCOL, ...
Authors:Sula, A, Booker, J.E, Naylor, C.E, Wallace, B.A.
Deposit date:2016-01-28
Release date:2017-03-01
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:The complete structure of an activated open sodium channel.
Nat Commun, 8, 2017
6VEB
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BU of 6veb by Molmil
Precorrin-2-bound S128A S. typhimurium siroheme synthase
Descriptor: 3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,1 2,18-tetrayl]tetrapropanoic acid, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Pennington, J.M, Stroupe, M.E.
Deposit date:2019-12-31
Release date:2020-03-04
Last modified:2024-12-25
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Siroheme synthase orients substrates for dehydrogenase and chelatase activities in a common active site.
Nat Commun, 11, 2020
6RGA
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BU of 6rga by Molmil
Crystal structure of NAD kinase 1 from Listeria monocytogenes in complexe with an inhibitor
Descriptor: (2~{R},3~{S},4~{R},5~{R})-2-(aminomethyl)-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]oxolane-3,4-diol, CITRIC ACID, NAD kinase 1
Authors:Gelin, M, Labesse, G.
Deposit date:2019-04-16
Release date:2020-02-19
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:From Substrate to Fragments to Inhibitor ActiveIn VivoagainstStaphylococcus aureus.
Acs Infect Dis., 6, 2020
5O6H
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BU of 5o6h by Molmil
Human NMT1 in complex with myristoyl-CoA and inhibitor IMP-917
Descriptor: 1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Brannigan, J.A, Wilkinson, A.J.
Deposit date:2017-06-06
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Fragment-derived inhibitors of human N-myristoyltransferase block capsid assembly and replication of the common cold virus.
Nat Chem, 10, 2018
6JBE
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BU of 6jbe by Molmil
Crystal structure of ABC transporter alpha-glycoside-binding mutant protein W287A in complex with glucose
Descriptor: 1,2-ETHANEDIOL, ABC transporter, periplasmic substrate-binding protein, ...
Authors:Kanaujia, S.P, Chandravanshi, M, Gogoi, P.
Deposit date:2019-01-25
Release date:2019-10-30
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural and thermodynamic correlation illuminates the selective transport mechanism of disaccharide alpha-glycosides through ABC transporter.
Febs J., 287, 2020
7XUR
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BU of 7xur by Molmil
The cryo-EM structure of human mini-SNAPc in complex with hU6-1 PSE
Descriptor: DNA (35-MER), ZINC ION, snRNA-activating protein complex subunit 1, ...
Authors:Wang, W, Sun, J.F.
Deposit date:2022-05-19
Release date:2022-12-07
Last modified:2025-06-25
Method:ELECTRON MICROSCOPY (3.49 Å)
Cite:Structural basis of human SNAPc recognizing proximal sequence element of snRNA promoter.
Nat Commun, 13, 2022
7VC5
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BU of 7vc5 by Molmil
Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in Complex with inhibitor T35 and Febrifugine (FF) at 1.61 A resolution
Descriptor: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one, ...
Authors:Manickam, Y, Malhotra, N, Sharma, A.
Deposit date:2021-09-01
Release date:2022-09-07
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.612 Å)
Cite:TgPRS with double inhibitors
To Be Published
5NXC
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BU of 5nxc by Molmil
LIM Domain Kinase 1 (LIMK1) In Complex With PF-00477736
Descriptor: (2~{R})-2-azanyl-2-cyclohexyl-~{N}-[2-(1-methylpyrazol-4-yl)-9-oxidanylidene-3,10,11-triazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13),11-pentaen-6-yl]ethanamide, LIM domain kinase 1
Authors:Mathea, S, Salah, E, Pike, A.C.W, Bushell, S, Carpenter, E.P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N, Knapp, S.
Deposit date:2017-05-10
Release date:2017-05-24
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:LIM Domain Kinase (LIMK1) In Complex With PF-00477736
To Be Published
1FU4
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BU of 1fu4 by Molmil
STRUCTURES OF GLYCOGEN PHOSPHORYLASE-INHIBITOR COMPLEXES AND THE IMPLICATIONS FOR STRUCTURE-BASED DRUG DESIGN
Descriptor: GLYCOGEN PHOSPHORYLASE, N-[(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]dec-3-yl]acetamide, PYRIDOXAL-5'-PHOSPHATE
Authors:Watson, K.A, Tsitsanou, K.E, Gregoriou, M, Zographos, S.E, Skamnaki, V.T, Oikonomakos, N.G, Fleet, G.W, Johnson, L.N.
Deposit date:2000-09-14
Release date:2000-10-04
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Kinetic and crystallographic studies of glucopyranose spirohydantoin and glucopyranosylamine analogs inhibitors of glycogen phosphorylase.
Proteins, 61, 2005
4PN1
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BU of 4pn1 by Molmil
Structure of S. pombe Pct1 RNA triphosphatase in complex with the Spt5 CTD
Descriptor: 1,2-ETHANEDIOL, FORMIC ACID, Synthetic peptide, ...
Authors:Lima, C.D, Doamekpor, S.K.
Deposit date:2014-05-22
Release date:2014-11-12
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.803 Å)
Cite:Fission yeast RNA triphosphatase reads an Spt5 CTD code.
Rna, 21, 2015
4PNM
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BU of 4pnm by Molmil
Crystal Structure of human Tankyrase 2 in complex with Nu1025.
Descriptor: 1,2-ETHANEDIOL, 8-HYDROXY-2-METHYL-3-HYDRO-QUINAZOLIN-4-ONE, Tankyrase-2, ...
Authors:Qiu, W, Lam, R, Romanov, V, Gordon, R, Gebremeskel, S, Vodsedalek, J, Thompson, C, Beletskaya, I, Battaile, K.P, Pai, E.F, Chirgadze, N.Y.
Deposit date:2014-05-23
Release date:2014-10-15
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.
Acta Crystallogr.,Sect.D, 70, 2014
7B10
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BU of 7b10 by Molmil
Crystal structure of MLLT1 YEATS domain T1 mutant in complex with benzimidazole-amide based compound 1
Descriptor: 1,2-ETHANEDIOL, 3-iodanyl-4-methyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide, IODIDE ION, ...
Authors:Chaikuad, A, Ni, X, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-11-23
Release date:2021-02-17
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Structure and Inhibitor Binding Characterization of Oncogenic MLLT1 Mutants.
Acs Chem.Biol., 16, 2021
7SX3
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BU of 7sx3 by Molmil
Human NALCN-FAM155A-UNC79-UNC80 channelosome with CaM bound, conformation 1/2
Descriptor: (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Kschonsak, M, Chua, H.C, Weidling, C, Chakouri, N, Noland, C.L, Schott, K, Chang, T, Tam, C, Patel, N, Arthur, C.P, Leitner, A, Ben-Johny, M, Ciferri, C, Pless, S.A, Payandeh, J.
Deposit date:2021-11-22
Release date:2021-12-29
Last modified:2024-10-09
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Structural architecture of the human NALCN channelosome.
Nature, 603, 2022
1FTW
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BU of 1ftw by Molmil
STRUCTURES OF GLYCOGEN PHOSPHORYLASE-INHIBITOR COMPLEXES AND THE IMPLICATIONS FOR STRUCTURE-BASED DRUG DESIGN
Descriptor: (5S,7R,8S,9S,10R)-3,8,9,10-tetrahydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione, GLYCOGEN PHOSPHORYLASE, PYRIDOXAL-5'-PHOSPHATE
Authors:Watson, K.A, Tsitsanou, K.E, Gregoriou, M, Zographos, S.E, Skamnaki, V.T, Oikonomakos, N.G, Fleet, G.W, Johnson, L.N.
Deposit date:2000-09-13
Release date:2000-10-04
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Kinetic and crystallographic studies of glucopyranose spirohydantoin and glucopyranosylamine analogs inhibitors of glycogen phosphorylase.
Proteins, 61, 2005
5O9V
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BU of 5o9v by Molmil
HsNMT1 in complex with CoA and Myristoylated-GGCFSKPK octapeptide
Descriptor: Apoptosis-inducing factor 3, CHLORIDE ION, COENZYME A, ...
Authors:Dian, C, Meinnel, T, Giglione, C.
Deposit date:2017-06-20
Release date:2018-06-27
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.201 Å)
Cite:Structural and genomic decoding of human and plant myristoylomes reveals a definitive recognition pattern.
Nat. Chem. Biol., 14, 2018
6RML
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BU of 6rml by Molmil
Crystal structure of TOPBP1 BRCT0,1,2 in complex with a 53BP1 phosphopeptide
Descriptor: 53BP1, DNA topoisomerase 2-binding protein 1
Authors:Day, M, Oliver, A.W, Pearl, L.H.
Deposit date:2019-05-07
Release date:2019-06-12
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Phosphorylation-mediated interactions with TOPBP1 couple 53BP1 and 9-1-1 to control the G1 DNA damage checkpoint.
Elife, 8, 2019

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