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8OW2
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BU of 8ow2 by Molmil
Crystal structure of the p110alpha catalytic subunit from homo sapiens in complex with activator 1938
Descriptor: 1-[7-[[2-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]pyridin-4-yl]amino]-2,3-dihydroindol-1-yl]ethanone, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Gong, G.Q, Bellini, D, Vanhaesebroeck, B, Williams, R.L.
Deposit date:2023-04-26
Release date:2023-05-24
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration.
Nature, 618, 2023
7B0X
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BU of 7b0x by Molmil
Crystal structure of the ternary complex of the E. coli type 1 pilus proteins FimC, FimI and the N-terminal domain of FimD
Descriptor: 1,2-ETHANEDIOL, Chaperone protein FimC, Fimbrin-like protein FimI, ...
Authors:Scharer, M.A, Zigova, Z, Giese, C, Puorger, C, Ignatov, O, Capitani, G, Glockshuber, R.
Deposit date:2020-11-23
Release date:2021-12-08
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Comprehensive kinetic characterization of bacterial pilus rod assembly and assembly termination
To Be Published
1DSK
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BU of 1dsk by Molmil
NMR SOLUTION STRUCTURE OF VPR59_86, 20 STRUCTURES
Descriptor: VPR PROTEIN
Authors:Yao, S, Torres, A.M, Azad, A.A, Macreadie, I.G, Norton, R.S.
Deposit date:1997-10-23
Release date:1998-07-01
Last modified:2024-04-10
Method:SOLUTION NMR
Cite:Solution structure of peptides from HIV-1 Vpr protein that cause membrane permeabilization and growth arrest.
J. Pept. Sci., 4, 1998
8TQP
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BU of 8tqp by Molmil
HIV-CA Disulfide linked Hexamer bound to Quinazolin-4-one Scaffold inhibitor
Descriptor: 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-{(1R)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}acetamide, Gag polyprotein
Authors:Goldstone, D.C, Barnett, M.J, Taka, J.R.H.
Deposit date:2023-08-08
Release date:2023-12-20
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery, Crystallographic Studies, and Mechanistic Investigations of Novel Phenylalanine Derivatives Bearing a Quinazolin-4-one Scaffold as Potent HIV Capsid Modulators.
J.Med.Chem., 66, 2023
7ZZC
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BU of 7zzc by Molmil
Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative
Descriptor: 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethylsulfonylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid, CITRIC ACID, GLYCEROL, ...
Authors:Gelin, M, Labesse, G.
Deposit date:2022-05-25
Release date:2023-01-11
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
8P8P
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BU of 8p8p by Molmil
Crystal structure of human Histidine Triad Nucleotide-Binding Protein 1 in complex with 5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl Ethenoadenosine
Descriptor: Histidine triad nucleotide-binding protein 1, [(2~{R},3~{S},4~{R},5~{R})-5-imidazo[2,1-f]purin-3-yl-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate
Authors:Dolot, R.M, Dillenburg, M, Wagner, C.R.
Deposit date:2023-06-02
Release date:2023-06-14
Last modified:2025-07-02
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:HINT1 Inhibitors as Selective Modulators of MOR-NMDAR Cross-Regulation and Non-Opioid Analgesia.
Acs Chem Neurosci, 16, 2025
1DOS
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BU of 1dos by Molmil
STRUCTURE OF FRUCTOSE-BISPHOSPHATE ALDOLASE
Descriptor: ALDOLASE CLASS II, AMMONIUM ION, ZINC ION
Authors:Blom, N, Tetreault, S, Coulombe, R, Sygusch, J.
Deposit date:1996-06-24
Release date:1997-07-07
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Novel active site in Escherichia coli fructose 1,6-bisphosphate aldolase.
Nat.Struct.Biol., 3, 1996
8PA9
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BU of 8pa9 by Molmil
Crystal structure of human Histidine Triad Nucleotide-Binding Protein 1 in complex with 5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl N2-methyl-2-aminoethenoadenosine
Descriptor: 5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl N2-methyl-2-aminoethenoadenosine, Histidine triad nucleotide-binding protein 1
Authors:Dolot, R.M, Dillenburg, M, Wagner, C.R.
Deposit date:2023-06-07
Release date:2023-06-14
Last modified:2025-07-02
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:HINT1 Inhibitors as Selective Modulators of MOR-NMDAR Cross-Regulation and Non-Opioid Analgesia.
Acs Chem Neurosci, 16, 2025
8TOV
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BU of 8tov by Molmil
HIV-CA Disulfide linked Hexamer bound to Quinazolin-4-one Scaffold inhibitor
Descriptor: 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide, Matrix protein p17
Authors:Goldstone, D.C, Barnett, M.J, Taka, J.R.H.
Deposit date:2023-08-04
Release date:2023-12-20
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery, Crystallographic Studies, and Mechanistic Investigations of Novel Phenylalanine Derivatives Bearing a Quinazolin-4-one Scaffold as Potent HIV Capsid Modulators.
J.Med.Chem., 66, 2023
5MPR
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BU of 5mpr by Molmil
Single Amino Acid Variant of Human Mitochondrial Branched Chain Amino Acid Aminotransferase 2
Descriptor: 1,2-ETHANEDIOL, Branched-chain-amino-acid aminotransferase, mitochondrial, ...
Authors:Hakansson, M, Walse, B, Nilsson, C, Anderson, L.C.
Deposit date:2016-12-18
Release date:2017-07-19
Last modified:2025-04-09
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Intact Protein Analysis at 21 Tesla and X-Ray Crystallography Define Structural Differences in Single Amino Acid Variants of Human Mitochondrial Branched-Chain Amino Acid Aminotransferase 2 (BCAT2).
J. Am. Soc. Mass Spectrom., 28, 2017
6TNC
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BU of 6tnc by Molmil
X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 46
Descriptor: CHLORIDE ION, Dual specificity protein kinase TTK, N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide
Authors:Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M.
Deposit date:2019-12-06
Release date:2020-05-13
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
8PA6
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BU of 8pa6 by Molmil
Crystal structure of human Histidine Triad Nucleotide-Binding Protein 1 in complex with 5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl 2-aminoethenoadenosine
Descriptor: 5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl 2-aminoethenoadenosine, Histidine triad nucleotide-binding protein 1
Authors:Dolot, R.M, Dillenburg, M, Wagner, C.R.
Deposit date:2023-06-07
Release date:2023-06-14
Last modified:2025-07-02
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:HINT1 Inhibitors as Selective Modulators of MOR-NMDAR Cross-Regulation and Non-Opioid Analgesia.
Acs Chem Neurosci, 16, 2025
5KH3
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BU of 5kh3 by Molmil
Crystal structure of fragment (3-(5-Chloro-1,3-benzothiazol-2-yl)propanoic acid) bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
Descriptor: 3-(5-chloranyl-1,3-benzothiazol-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ...
Authors:Harding, R.J, Dong, A, Ravichandran, M, Ferreira de Freitas, R, Schapira, M, Bountra, C, Edwards, A.M, Santhakumar, V, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
Deposit date:2016-06-14
Release date:2016-07-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin.
J. Med. Chem., 60, 2017
6TDF
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BU of 6tdf by Molmil
Crystal structure of Aspergillus fumigatus Glucosamine-6-phosphate N-acetyltransferase 1 in complex with compound 3
Descriptor: 2-[[3,5-bis(chloranyl)-4-(4~{H}-1,2,4-triazol-3-yl)phenyl]-(2-hydroxyethyl)amino]ethanol, 6-O-phosphono-alpha-D-glucopyranose, ACETYL COENZYME *A, ...
Authors:Raimi, O.G, Stanley, M, Lockhart, D.
Deposit date:2019-11-08
Release date:2020-04-29
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Targeting a critical step in fungal hexosamine biosynthesis.
J.Biol.Chem., 295, 2020
7DNE
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BU of 7dne by Molmil
DARPin 5m3_D12 in complex with V3-IY (MN) crown mimetic
Descriptor: DARPin 5m3_D12, V3-IY (MN) crown mimetic peptide
Authors:Wu, Y, Plueckthun, A.
Deposit date:2020-12-09
Release date:2021-12-22
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Distinct conformations of the HIV-1 V3 loop crown are targetable for broad neutralization.
Nat Commun, 12, 2021
6T5O
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BU of 6t5o by Molmil
Bacteroides salyersiae GH164 beta-mannosidase
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, D(-)-TARTARIC ACID, ...
Authors:Armstrong, Z, Davies, G.
Deposit date:2019-10-16
Release date:2020-01-01
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Structure and function ofBs164 beta-mannosidase fromBacteroides salyersiaethe founding member of glycoside hydrolase family GH164.
J.Biol.Chem., 295, 2020
8I3O
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BU of 8i3o by Molmil
crystal structure of yeast cytosine deaminase mutant yCD-RQ-1/8SAH
Descriptor: Cytosine deaminase, MANGANESE (II) ION
Authors:Qin, M.M, Yao, L.S, Deng, H.Z.
Deposit date:2023-01-17
Release date:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:crystal structure of yeast cytosine deaminase mutant yCD-RQ-1/8SAH
To be published
8AFN
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BU of 8afn by Molmil
Small molecule stabilizer (compound 1) for ERalpha and 14-3-3
Descriptor: 1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide, 14-3-3 protein sigma, Estrogen receptor, ...
Authors:Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R.
Deposit date:2022-07-18
Release date:2023-04-26
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
8DE1
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BU of 8de1 by Molmil
TEM-1 beta-lactamase A237Y mutant covalently bound to avibactam
Descriptor: (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase TEM
Authors:Ji, Z, Boxer, S.G, Mathews, I.I.
Deposit date:2022-06-19
Release date:2022-09-07
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Protein Electric Fields Enable Faster and Longer-Lasting Covalent Inhibition of beta-Lactamases.
J.Am.Chem.Soc., 144, 2022
8DE0
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BU of 8de0 by Molmil
TEM-1 beta-lactamase covalently bound to avibactam
Descriptor: (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase TEM
Authors:Ji, Z, Boxer, S.G, Mathews, I.I.
Deposit date:2022-06-19
Release date:2022-09-07
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Protein Electric Fields Enable Faster and Longer-Lasting Covalent Inhibition of beta-Lactamases.
J.Am.Chem.Soc., 144, 2022
4R59
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BU of 4r59 by Molmil
A Carbonic Anhydrase IX Mimic in Complex with a Carbohydrate-Based Sulfamate
Descriptor: (1R)-1,5-anhydro-1-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-D-galactitol, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Mahon, B.P, McKenna, R.
Deposit date:2014-08-20
Release date:2014-10-15
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structural Insights into Carbonic Anhydrase IX Isoform Specificity of Carbohydrate-Based Sulfamates.
J.Med.Chem., 57, 2014
1DR9
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BU of 1dr9 by Molmil
CRYSTAL STRUCTURE OF A SOLUBLE FORM OF B7-1 (CD80)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, T LYMPHOCYTE ACTIVATION ANTIGEN
Authors:Ikemizu, S, Jones, E.Y, Stuart, D.I, Davis, S.J.
Deposit date:2000-01-06
Release date:2000-01-10
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure and dimerization of a soluble form of B7-1.
Immunity, 12, 2000
7SZR
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BU of 7szr by Molmil
NIK bound to inhibitor G02792917
Descriptor: 1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION
Authors:Liau, N.P.D, Hymowitz, S.G.
Deposit date:2021-11-29
Release date:2023-06-07
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Filling a nick in NIK: Extending the half-life of a NIK inhibitor through structure-based drug design.
Bioorg.Med.Chem.Lett., 89, 2023
8P2L
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BU of 8p2l by Molmil
A CHIMERA construct containing human SARM1 ARM and SAM domains and C. elegans TIR domain.
Descriptor: NAD(+) hydrolase SARM1,NAD(+) hydrolase tir-1, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Isupov, M.N, Opatowsky, Y.
Deposit date:2023-05-16
Release date:2023-09-06
Method:ELECTRON MICROSCOPY (2.68 Å)
Cite:Structure-function analysis of ceTIR-1/hSARM1 explains the lack of Wallerian axonal degeneration in C. elegans.
Cell Rep, 42, 2023
8RHY
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BU of 8rhy by Molmil
Crystal Structure of Trypanosoma brucei PTR1 in complex with the cofactor and inhibitor P34
Descriptor: 1-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]guanidine, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase
Authors:Pozzi, C, Mangani, S, Landi, G.
Deposit date:2023-12-17
Release date:2024-11-20
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Identification of Innovative Folate Inhibitors Leveraging the Amino Dihydrotriazine Motif from Cycloguanil for Their Potential as Anti- Trypanosoma brucei Agents.
Acs Infect Dis., 10, 2024

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数据于2025-10-08公开中

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