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5T6X
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BU of 5t6x by Molmil
HLA-B*57:01 presenting TSTTSVASSW
Descriptor: Beta-2-microglobulin, Decapeptide: THR-SER-THR-THR-SER-VAL-ALA-SER-SER-TRP, GLYCEROL, ...
Authors:Pymm, P, Rossjohn, J, Vivian, J.P.
Deposit date:2016-09-02
Release date:2017-03-01
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.686 Å)
Cite:MHC-I peptides get out of the groove and enable a novel mechanism of HIV-1 escape.
Nat. Struct. Mol. Biol., 24, 2017
3HMV
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BU of 3hmv by Molmil
Catalytic domain of human phosphodiesterase 4B2B in complex with a tetrahydrobenzothiophene inhibitor
Descriptor: (6S)-6-methyl-2-{[(2-nitrophenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide, GLYCEROL, MAGNESIUM ION, ...
Authors:Somers, D.O, Neu, M.
Deposit date:2009-05-29
Release date:2010-06-09
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Identification of PDE4B Over 4D subtype-selective inhibitors revealing an unprecedented binding mode
Bioorg.Med.Chem., 17, 2009
5CS9
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BU of 5cs9 by Molmil
The structure of the NK1 fragment of HGF/SF complexed with MES
Descriptor: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Hepatocyte growth factor
Authors:Sigurdardottir, A.G, Winter, A, Sobkowicz, A, Fragai, M, Chirgadze, D.Y, Ascher, D.B, Blundell, T.L, Gherardi, E.
Deposit date:2015-07-23
Release date:2015-08-12
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Exploring the chemical space of the lysine-binding pocket of the first kringle domain of hepatocyte growth factor/scatter factor (HGF/SF) yields a new class of inhibitors of HGF/SF-MET binding.
Chem Sci, 6, 2015
1E1F
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BU of 1e1f by Molmil
Crystal structure of a Monocot (Maize ZMGlu1) beta-glucosidase in complex with p-Nitrophenyl-beta-D-thioglucoside
Descriptor: 4-nitrophenyl 1-thio-beta-D-glucopyranoside, BETA-GLUCOSIDASE
Authors:Czjzek, M, Cicek, M, Bevan, D.R, Henrissat, B, Esen, A.
Deposit date:2000-05-03
Release date:2001-02-19
Last modified:2025-10-01
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal Structure of a Monocotyledon (Maize Zmglu1) Beta-Glucosidase and a Model of its Complex with P-Nitrophenyl Beta-D-Thioglucoside
Biochem.J., 354, 2001
7ALV
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BU of 7alv by Molmil
Crystal Structure of NLRP3 NACHT domain in complex with a potent inhibitor
Descriptor: 1-[4-chloranyl-2,6-di(propan-2-yl)phenyl]-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea, ADENOSINE-5'-DIPHOSPHATE, NACHT, ...
Authors:Dekker, C, Hinniger, A.
Deposit date:2020-10-07
Release date:2021-10-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.835 Å)
Cite:Crystal Structure of NLRP3 NACHT Domain With an Inhibitor Defines Mechanism of Inflammasome Inhibition.
J.Mol.Biol., 433, 2021
4BCR
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BU of 4bcr by Molmil
Structure of PPARalpha in complex with WY14643
Descriptor: 1,2-ETHANEDIOL, 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID, PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR ALPHA
Authors:Bernardes, A, Muniz, J.R.C, Polikarpov, I.
Deposit date:2012-10-02
Release date:2013-05-29
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.497 Å)
Cite:Molecular Mechanism of Peroxisome Proliferator-Activated Receptor Alpha Activation by Wy14643: A New Mode of Ligand Recognition and Receptor Stabilization
J.Mol.Biol., 425, 2013
6HB7
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BU of 6hb7 by Molmil
Crystal structure of E. coli tyrRS in complex with 5'-O-(N-L-tyrosyl)sulfamoyl-N3-methyluridine
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Tyrosine--tRNA ligase, ...
Authors:De Graef, S, Pang, L, Strelkov, S.V, Weeks, S.D.
Deposit date:2018-08-09
Release date:2019-04-17
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Comparative analysis of pyrimidine substituted aminoacyl-sulfamoyl nucleosides as potential inhibitors targeting class I aminoacyl-tRNA synthetases.
Eur.J.Med.Chem., 173, 2019
9GUF
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BU of 9guf by Molmil
SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and theophylline derivative LAS 54571106
Descriptor: 1,2-ETHANEDIOL, 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
Authors:Kremling, V, Sprenger, J, Oberthuer, D, Kiene, A.
Deposit date:2024-09-19
Release date:2024-10-02
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structures of SARS-CoV-2 methyltransferase nsp10-16 with Cap0-site binders
To Be Published
5TD5
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BU of 5td5 by Molmil
Crystal Structure of Human APOBEC3B variant complexed with ssDNA
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, DNA (5'-D(P*TP*TP*CP*AP*T)-3'), ...
Authors:Shi, K, Banerjee, S, Kurahashi, K, Aihara, H.
Deposit date:2016-09-16
Release date:2016-12-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.718 Å)
Cite:Structural basis for targeted DNA cytosine deamination and mutagenesis by APOBEC3A and APOBEC3B.
Nat. Struct. Mol. Biol., 24, 2017
5MG2
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BU of 5mg2 by Molmil
Crystal structure of the second bromodomain of human TAF1 in complex with BAY-299 chemical probe
Descriptor: 1,2-ETHANEDIOL, 6-(3-oxidanylpropyl)-2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione, Transcription initiation factor TFIID subunit 1
Authors:Tallant, C, Bouche, L, Holton, S.J, Fedorov, O, Siejka, P, Picaud, S, Krojer, T, Srikannathasan, V, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hartung, I.V, Haendler, B, Muller, S, Huber, K.V.M, Structural Genomics Consortium (SGC)
Deposit date:2016-11-20
Release date:2017-05-03
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains.
J. Med. Chem., 60, 2017
5K6R
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BU of 5k6r by Molmil
Crystal structure of Arabidopsis thaliana acetohydroxyacid synthase in complex with a sulfonylamino-carbonyl-triazolinone herbicide, thiencarbazone-methyl
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL-2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DIPHOSPHATE, Acetolactate synthase, ...
Authors:Garcia, M.D, Lonhienne, T, Guddat, L.W.
Deposit date:2016-05-25
Release date:2017-02-08
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.734 Å)
Cite:Comprehensive understanding of acetohydroxyacid synthase inhibition by different herbicide families.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
2VIF
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BU of 2vif by Molmil
Crystal structure of SOCS6 SH2 domain in complex with a c-KIT phosphopeptide
Descriptor: 1,2-ETHANEDIOL, MAST/STEM CELL GROWTH FACTOR RECEPTOR, SUPPRESSOR OF CYTOKINE SIGNALLING 6
Authors:Bullock, A, Pike, A.C.W, Savitsky, P, Keates, T, Pilka, E.S, von Delft, F, Edwards, A, Weigelt, J, Arrowsmith, C.H, Knapp, S.
Deposit date:2007-11-30
Release date:2007-12-25
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Structural Basis for C-Kit Inhibition by the Suppressor of Cytokine Signaling 6 (Socs6) Ubiquitin Ligase.
J.Biol.Chem., 286, 2011
6HDQ
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BU of 6hdq by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH : 8-(((1R,2R,3R,5S)-2-(2-(4,4-difluorocyclohexyl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one
Descriptor: 1,2-ETHANEDIOL, 8-(((1R,2R,3R,5S)-2-(2-(4,4-difluorocyclohexyl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one, Bromodomain-containing protein 4
Authors:Chung, C.
Deposit date:2018-08-18
Release date:2018-09-26
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Aiming to Miss a Moving Target: Bromo and Extra Terminal Domain (BET) Selectivity in Constrained ATAD2 Inhibitors.
J. Med. Chem., 61, 2018
5K9W
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BU of 5k9w by Molmil
Protein Tyrosine Phosphatase 1B (1-301) in complex with TCS401, closed state
Descriptor: 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ...
Authors:Choy, M.S, Peti, W, Page, R.
Deposit date:2016-06-01
Release date:2017-03-01
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery.
Mol. Cell, 65, 2017
6HE1
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BU of 6he1 by Molmil
Pseudomonas aeruginosa Seryl-tRNA Synthetase in Complex with 5'-O-(N-(L-seryl)-sulfamoyl)N3-methyluridine
Descriptor: 1,2-ETHANEDIOL, 5'-O-(N-(L-seryl)-sulfamoyl)N3-methyluridine, SODIUM ION, ...
Authors:Pang, L, De Graef, S, Strelkov, S.V, Weeks, S.D.
Deposit date:2018-08-20
Release date:2019-12-04
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Structural Insights into the Binding of Natural Pyrimidine-Based Inhibitors of Class II Aminoacyl-tRNA Synthetases.
Acs Chem.Biol., 15, 2020
7B0D
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BU of 7b0d by Molmil
Sugar transaminase from Archaeoglobus veneficus
Descriptor: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ...
Authors:James, P, Littlechild, J.A, De Rose, S.A, Isupov, M.N.
Deposit date:2020-11-19
Release date:2021-12-01
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:Sugar transaminases from hot environments
To Be Published
5CZZ
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BU of 5czz by Molmil
Crystal structure of Staphylococcus aureus Cas9 in complex with sgRNA and target DNA (TTGAAT PAM)
Descriptor: 1,2-ETHANEDIOL, CRISPR-associated endonuclease Cas9, DNA (28-MER), ...
Authors:Nishimasu, H, Ishitani, R, Nureki, O.
Deposit date:2015-08-01
Release date:2015-09-02
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal Structure of Staphylococcus aureus Cas9.
Cell, 162, 2015
4NYY
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BU of 4nyy by Molmil
Structure of Vibrio cholerae chitin de-N-acetylase in complex with acetate ion (ACT) in P 2 21 21
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, Deacetylase DA1, ...
Authors:Albesa-Jove, D, Andres, E, Biarnes, X, Planas, A, Guerin, M.E.
Deposit date:2013-12-11
Release date:2014-08-13
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structural basis of chitin oligosaccharide deacetylation.
Angew.Chem.Int.Ed.Engl., 53, 2014
5G5N
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BU of 5g5n by Molmil
Structure of the snake adenovirus 1 hexon-interlacing LH3 protein, methylmercury chloride derivative
Descriptor: CHLORIDE ION, GLYCEROL, LH3 HEXON-INTERLACING CAPSID PROTEIN, ...
Authors:Nguyen, T.H, Singh, A.K, Albala-Perez, B, van Raaij, M.J.
Deposit date:2016-05-26
Release date:2017-06-07
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure of a Reptilian Adenovirus Reveals a Phage Tailspike Fold Stabilizing a Vertebrate Virus Capsid.
Structure, 25, 2017
5GI9
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BU of 5gi9 by Molmil
Crystal Structure of Drosophila melanogaster Dopamine N-Acetyltransferase in Ternary Complex with CoA and Acetyl-Tryptamine
Descriptor: (4S,5S)-1,2-DITHIANE-4,5-DIOL, COENZYME A, Dopamine N-acetyltransferase, ...
Authors:Yang, Y.C, Lin, S.J, Cheng, K.C, Cheng, H.C, Lyu, P.C.
Deposit date:2016-06-22
Release date:2017-07-05
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:An essential role of acetyl coenzyme A in the catalytic cycle of insect arylalkylamine N-acetyltransferase.
Commun Biol, 3, 2020
5D2G
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BU of 5d2g by Molmil
4-oxalocrotonate decarboxylase from Pseudomonas putida G7 - complexed with magnesium
Descriptor: 1,2-ETHANEDIOL, 4-oxalocrotonate decarboxylase NahK, ACETATE ION, ...
Authors:Guimaraes, S.L, Nagem, R.A.P.
Deposit date:2015-08-05
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.897 Å)
Cite:Crystal Structures of Apo and Liganded 4-Oxalocrotonate Decarboxylase Uncover a Structural Basis for the Metal-Assisted Decarboxylation of a Vinylogous beta-Keto Acid.
Biochemistry, 55, 2016
6AGP
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BU of 6agp by Molmil
Structure of Rac1 in the low-affinity state for Mg2+
Descriptor: GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Ras-related C3 botulinum toxin substrate 1
Authors:Toyama, Y, Kontani, K, Katada, T, Shimada, I.
Deposit date:2018-08-13
Release date:2019-03-20
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:Conformational landscape alternations promote oncogenic activities of Ras-related C3 botulinum toxin substrate 1 as revealed by NMR.
Sci Adv, 5, 2019
5D3X
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BU of 5d3x by Molmil
Crystal Structure of the P-Rex1 PH domain with Inositol-(1,3,4,5)-Tetrakisphosphate Bound
Descriptor: INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE, Phosphatidylinositol 3,4,5-trisphosphate-dependent Rac exchanger 1 protein
Authors:Cash, J.N, Tesmer, J.J.G.
Deposit date:2015-08-06
Release date:2016-04-20
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Structural and Biochemical Characterization of the Catalytic Core of the Metastatic Factor P-Rex1 and Its Regulation by PtdIns(3,4,5)P3.
Structure, 24, 2016
6AL8
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BU of 6al8 by Molmil
Crystal structure HpiC1 Y101F/F138S
Descriptor: 1,2-ETHANEDIOL, 12-epi-hapalindole C/U synthase, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ...
Authors:Newmister, S.A, Li, S, Garcia-Borras, M, Sanders, J.N, Yang, S, Lowell, A.N, Yu, F, Smith, J.L, Williams, R.M, Houk, K.N, Sherman, D.H.
Deposit date:2017-08-07
Release date:2018-03-07
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.641 Å)
Cite:Structural basis of the Cope rearrangement and cyclization in hapalindole biogenesis.
Nat. Chem. Biol., 14, 2018
6QA6
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BU of 6qa6 by Molmil
Glycogen Phosphorylase b in complex with 30
Descriptor: (5~{S},7~{R},8~{S},9~{S},10~{R})-7-(hydroxymethyl)-2-naphthalen-2-yl-8,9,10-tris(oxidanyl)-6-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one, DIMETHYL SULFOXIDE, Glycogen phosphorylase, ...
Authors:Kyriakis, E, Stravodimos, G.A, Skamnaki, V.T, Leonidas, D.D.
Deposit date:2018-12-18
Release date:2019-06-26
Last modified:2025-04-09
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Glucopyranosylidene-spiro-imidazolinones, a New Ring System: Synthesis and Evaluation as Glycogen Phosphorylase Inhibitors by Enzyme Kinetics and X-ray Crystallography.
J.Med.Chem., 62, 2019

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數據於2025-10-08公開中

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