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6EI5
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BU of 6ei5 by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
Descriptor: Heat shock protein HSP 90-alpha, [2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
Authors:Musil, D, Lehmann, M, Eggenweiler, H.-M.
Deposit date:2017-09-17
Release date:2018-05-30
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
4EV6
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BU of 4ev6 by Molmil
The complete structure of CorA magnesium transporter from Methanocaldococcus jannaschii
Descriptor: MAGNESIUM ION, Magnesium transport protein CorA, UNDECYL-MALTOSIDE
Authors:Guskov, A, Nordin, N, Reynaud, A, Engman, H, Lundback, A.-K, Jong, A.J.O, Cornvik, T, Phua, T, Eshaghi, S.
Deposit date:2012-04-25
Release date:2012-10-31
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structural insights into the mechanisms of Mg2+ uptake, transport, and gating by CorA
Proc.Natl.Acad.Sci.USA, 109, 2012
6EN2
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BU of 6en2 by Molmil
Structure of the Tn1549 transposon Integrase (aa 82-397, R225K) in complex with a circular intermediate DNA (CI6b-DNA)
Descriptor: DI(HYDROXYETHYL)ETHER, DNA (45-MER), Int protein
Authors:Rubio-Cosials, A, Barabas, O.
Deposit date:2017-10-04
Release date:2018-04-04
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.67 Å)
Cite:Transposase-DNA Complex Structures Reveal Mechanisms for Conjugative Transposition of Antibiotic Resistance.
Cell, 173, 2018
7NP4
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BU of 7np4 by Molmil
cAMP-bound rabbit HCN4 stabilized in LMNG-CHS detergent mixture
Descriptor: ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4,Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4
Authors:Giese, H, Chaves-Sanjuan, A, Saponaro, A, Clarke, O, Bolognesi, M, Mancia, F, Hendrickson, W.A, Thiel, G, Santoro, B, Moroni, A.
Deposit date:2021-02-26
Release date:2021-08-11
Last modified:2024-07-10
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Gating movements and ion permeation in HCN4 pacemaker channels.
Mol.Cell, 81, 2021
7NP3
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BU of 7np3 by Molmil
cAMP-free rabbit HCN4 stabilized in LMNG-CHS detergent mixture
Descriptor: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4,Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4
Authors:Giese, H.M, Chaves-Sanjuan, A, Saponaro, A, Clarke, O, Bolognesi, M, Mancia, F, Hendrickson, W.A, Thiel, G, Santoro, B, Moroni, A.
Deposit date:2021-02-26
Release date:2021-08-11
Last modified:2024-07-10
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Gating movements and ion permeation in HCN4 pacemaker channels.
Mol.Cell, 81, 2021
6E6N
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BU of 6e6n by Molmil
Pheromone from Euplotes raikovi, Er-13
Descriptor: Pheromone from Euplotes raikovi Er-13
Authors:Finke, A.D, Marsh, M.E.
Deposit date:2018-07-25
Release date:2019-08-07
Method:X-RAY DIFFRACTION (1.363 Å)
Cite:Ab initio crystal structure determination of Euplotes raikovi pheromones from high-resolution data
To Be Published
6E7G
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BU of 6e7g by Molmil
Crystal structure of H5 hemagglutinin mutant Y161A from A/Viet Nam/1203/2004 H5N1 influenza virus
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1 chain, ...
Authors:Tzarum, N, Wilson, I.A.
Deposit date:2018-07-26
Release date:2019-06-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.094 Å)
Cite:N-Glycolylneuraminic Acid as a Receptor for Influenza A Viruses.
Cell Rep, 27, 2019
8PQG
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BU of 8pqg by Molmil
c-KIT T670I mutated kinase domain in complex with avapritinib
Descriptor: Avapritinib, Mast/stem cell growth factor receptor Kit
Authors:Teuber, A, Mueller, M.P, Rauh, D.
Deposit date:2023-07-11
Release date:2023-12-27
Last modified:2024-08-07
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
8Q5B
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BU of 8q5b by Molmil
Characterization of the zinc finger u-protein HVO_0758 from Haloferax volcanii: biological roles, zinc binding, and NMR solution structure
Descriptor: Small CPxCG-related zinc finger protein
Authors:Pyper, D.J, Schwalbe, H.
Deposit date:2023-08-08
Release date:2023-12-27
Method:SOLUTION NMR
Cite:Characterization of the zinc finger mu-protein HVO_0758 from Haloferax volcanii : biological roles, zinc binding, and NMR solution structure.
Front Microbiol, 14, 2023
8Q79
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BU of 8q79 by Molmil
Structure of mBaoJin at pH 6.5
Descriptor: CHLORIDE ION, mBaoJin
Authors:Samygina, V.R, Subach, O.M, Vlaskina, A.V, Nikolaeva, A.Y, Borshchevsky, V, Qin, W, Subach, F.V.
Deposit date:2023-08-15
Release date:2023-12-27
Last modified:2024-04-24
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Bright and stable monomeric green fluorescent protein derived from StayGold.
Nat.Methods, 21, 2024
6EAL
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BU of 6eal by Molmil
CRYSTAL STRUCTURE OF HUMAN RESPIRATORY SYNCYTIAL VIRUS FUSION GLYCOPROTEIN INHIBITOR ESCAPE VARIANT D486N STABILIZED IN THE PREFUSION STATE
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, D(-)-TARTARIC ACID, Fusion glycoprotein F0, ...
Authors:Battles, M.B, McLellan, J.S.
Deposit date:2018-08-03
Release date:2019-08-07
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.751 Å)
Cite:Structural Basis for Respiratory Syncytial Virus Fusion Inhibitor Resistance
To be published
6EIZ
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BU of 6eiz by Molmil
A de novo designed hexameric coiled coil CC-Hex2 with farnesol bound in the channel.
Descriptor: (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol, CC-Hex2
Authors:Rhys, G.G, Burton, A.J, Dawson, W.M, Thomas, F, Woolfson, D.N.
Deposit date:2017-09-19
Release date:2018-07-11
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:De Novo-Designed alpha-Helical Barrels as Receptors for Small Molecules.
ACS Synth Biol, 7, 2018
6EN3
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BU of 6en3 by Molmil
Crystal structure of full length EndoS from Streptococcus pyogenes in complex with G2 oligosaccharide.
Descriptor: CALCIUM ION, Endo-beta-N-acetylglucosaminidase F2,Multifunctional-autoprocessing repeats-in-toxin, NICKEL (II) ION, ...
Authors:Trastoy, B, Klontz, E.H, Orwenyo, J, Marina, A, Wang, L.X, Sundberg, E.J, Guerin, M.E.
Deposit date:2017-10-04
Release date:2018-06-13
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.903 Å)
Cite:Structural basis for the recognition of complex-type N-glycans by Endoglycosidase S.
Nat Commun, 9, 2018
6ENQ
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BU of 6enq by Molmil
Structure of human PPAR gamma LBD in complex with Lanifibranor (IVA337)
Descriptor: 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloro-indol-2-yl]butanoic acid, Peroxisome proliferator-activated receptor gamma
Authors:Boubia, B, Poupardin, O, Barth, M, Amaudrut, J, Broqua, P, Tallandier, M, Zeyer, D.
Deposit date:2017-10-06
Release date:2018-03-14
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Design, Synthesis, and Evaluation of a Novel Series of Indole Sulfonamide Peroxisome Proliferator Activated Receptor (PPAR) alpha / gamma / delta Triple Activators: Discovery of Lanifibranor, a New Antifibrotic Clinical Candidate.
J. Med. Chem., 61, 2018
6ENZ
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BU of 6enz by Molmil
Crystal structure of mouse GADL1
Descriptor: Acidic amino acid decarboxylase GADL1, PYRIDOXAL-5'-PHOSPHATE
Authors:Raasakka, A, Mahootchi, E, Winge, I, Luan, W, Kursula, P, Haavik, J.
Deposit date:2017-10-07
Release date:2018-01-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure of the mouse acidic amino acid decarboxylase GADL1.
Acta Crystallogr F Struct Biol Commun, 74, 2018
7N6W
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BU of 7n6w by Molmil
Structure of uncleaved HIV-1 JR-FL Env glycoprotein trimer in state U2 bound to small Molecule HIV-1 Entry Inhibitor BMS-378806
Descriptor: 1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Zhang, S, Wang, K, Mao, Y.
Deposit date:2021-06-09
Release date:2021-09-22
Last modified:2021-12-08
Method:ELECTRON MICROSCOPY (4.7 Å)
Cite:Asymmetric Structures and Conformational Plasticity of the Uncleaved Full-Length Human Immunodeficiency Virus Envelope Glycoprotein Trimer.
J.Virol., 95, 2021
4OS0
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BU of 4os0 by Molmil
Three-dimensional structure of the C65A-W54F double mutant of Human lipocalin-type Prostaglandin D Synthase apo-form
Descriptor: Prostaglandin-H2 D-isomerase
Authors:Perduca, M, Bovi, M, Bertinelli, M, Bertini, E, Destefanis, L, Carrizo, M.E, Capaldi, S, Monaco, H.L.
Deposit date:2014-02-12
Release date:2014-08-06
Last modified:2014-12-17
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:High-resolution structures of mutants of residues that affect access to the ligand-binding cavity of human lipocalin-type prostaglandin D synthase.
Acta Crystallogr.,Sect.D, 70, 2014
7NMH
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BU of 7nmh by Molmil
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-070
Descriptor: (5-methanoyl-2-nitro-phenyl) methanesulfonate, 14-3-3 protein sigma, CALCIUM ION, ...
Authors:Wolter, M, Ottmann, C.
Deposit date:2021-02-23
Release date:2021-09-15
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
6EOO
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BU of 6eoo by Molmil
DPP8 - Apo, space group 20
Descriptor: Dipeptidyl peptidase 8
Authors:Ross, B.R, Huber, R.
Deposit date:2017-10-10
Release date:2018-02-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structures and mechanism of dipeptidyl peptidases 8 and 9, important players in cellular homeostasis and cancer.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
7N6U
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BU of 7n6u by Molmil
Structure of uncleaved HIV-1 JR-FL Env glycoprotein trimer in state U1 bound to small Molecule HIV-1 Entry Inhibitor BMS-378806
Descriptor: 1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Zhang, S, Wang, K, Mao, Y.
Deposit date:2021-06-09
Release date:2021-09-22
Last modified:2021-12-08
Method:ELECTRON MICROSCOPY (4.1 Å)
Cite:Asymmetric Structures and Conformational Plasticity of the Uncleaved Full-Length Human Immunodeficiency Virus Envelope Glycoprotein Trimer.
J.Virol., 95, 2021
6EN1
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BU of 6en1 by Molmil
Structure of the Tn1549 transposon Integrase (aa 82-397, R225K) in complex with a circular intermediate DNA (CI6a-DNA)
Descriptor: DI(HYDROXYETHYL)ETHER, DNA (45-MER), Int protein
Authors:Rubio-Cosials, A, Barabas, O.
Deposit date:2017-10-04
Release date:2018-04-04
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.67 Å)
Cite:Transposase-DNA Complex Structures Reveal Mechanisms for Conjugative Transposition of Antibiotic Resistance.
Cell, 173, 2018
8Q5Q
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BU of 8q5q by Molmil
d(ATTTC)3 dimeric structure
Descriptor: DNA (5'-D(*AP*TP*TP*TP*(DNR)P*AP*TP*TP*TP*CP*AP*TP*TP*TP*C)-3')
Authors:Trajkovski, M, Pastore, A, Plavec, J.
Deposit date:2023-08-09
Release date:2024-02-07
Last modified:2024-03-06
Method:SOLUTION NMR
Cite:Dimeric structures of DNA ATTTC repeats promoted by divalent cations.
Nucleic Acids Res., 52, 2024
6ES7
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BU of 6es7 by Molmil
Structure and dynamics conspire in the evolution of affinity between intrinsically disordered proteins
Descriptor: CREB-binding protein, Nuclear receptor coactivator 3
Authors:Chi, N.C.
Deposit date:2017-10-19
Release date:2018-10-31
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Structure and dynamics conspire in the evolution of affinity between intrinsically disordered proteins.
Sci Adv, 4, 2018
6E6O
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BU of 6e6o by Molmil
Pheromone from Euplotes raikovi, Er-1
Descriptor: Mating pheromone Er-1/Er-3
Authors:Finke, A.D, Marsh, M.E.
Deposit date:2018-07-25
Release date:2019-08-07
Method:X-RAY DIFFRACTION (0.7 Å)
Cite:Ab initio crystal structure determination of Euplotes raikovi pheromones from high-resolution data
To Be Published
6EAI
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BU of 6eai by Molmil
CRYSTAL STRUCTURE OF HUMAN RESPIRATORY SYNCYTIAL VIRUS FUSION GLYCOPROTEIN INHIBITOR ESCAPE VARIANT S398L STABILIZED IN THE PREFUSION STATE
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, D(-)-TARTARIC ACID, ...
Authors:Battles, M.B, McLellan, J.S.
Deposit date:2018-08-03
Release date:2019-08-07
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural Basis for Respiratory Syncytial Virus Fusion Inhibitor Resistance
To be published

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