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8VTQ
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Crystal Structure of human Tryptophan 2,3-dioxygenase in complex with PPN3 inhibitor
Descriptor: (6M)-6-(1H-indol-3-yl)-1-[(piperidin-4-yl)methyl]-1H-benzotriazole, PROTOPORPHYRIN IX CONTAINING FE, Tryptophan 2,3-dioxygenase, ...
Authors:Geeraerts, Z, Yeh, S.-R.
Deposit date:2024-01-26
Release date:2024-08-21
Last modified:2024-09-11
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structural Insights into Protein-Inhibitor Interactions in Human Tryptophan Dioxygenase.
J.Med.Chem., 67, 2024
8W2K
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Crystal Structure of human Tryptophan 2,3-dioxygenase in complex with PAN3F inhibitor
Descriptor: (6M)-6-(6-fluoro-1H-indol-3-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-benzotriazole, PROTOPORPHYRIN IX CONTAINING FE, Tryptophan 2,3-dioxygenase, ...
Authors:Geeraerts, Z, Yeh, S.-R.
Deposit date:2024-02-20
Release date:2024-08-21
Last modified:2024-09-11
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Structural Insights into Protein-Inhibitor Interactions in Human Tryptophan Dioxygenase.
J.Med.Chem., 67, 2024
5IQT
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WelO5 bound to Fe(II), Cl, 2-oxoglutarate, and 12-epifischerindole U
Descriptor: (6aS,9R,10R,10aS)-9-ethyl-10-isocyano-6,6,9-trimethyl-5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole, 2-OXOGLUTARIC ACID, CHLORIDE ION, ...
Authors:Mitchell, A.J, Boal, A.K.
Deposit date:2016-03-11
Release date:2016-06-29
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural basis for halogenation by iron- and 2-oxo-glutarate-dependent enzyme WelO5.
Nat.Chem.Biol., 12, 2016
8VG1
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BU of 8vg1 by Molmil
Cryo-EM structure of FoxA1 and GATA4 in complex with ALBN1 nucleosome
Descriptor: DNA (171-MER), Hepatocyte nuclear factor 3-alpha, Histone H2A type 1-B/E, ...
Authors:Zhou, B.R, Bai, Y.
Deposit date:2023-12-22
Release date:2024-08-07
Last modified:2025-05-28
Method:ELECTRON MICROSCOPY (2.48 Å)
Cite:Structural insights into the cooperative nucleosome recognition and chromatin opening by FOXA1 and GATA4.
Mol.Cell, 84, 2024
5IER
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BU of 5ier by Molmil
Structure of a computationally designed 17-OHP binder
Descriptor: (9beta)-17-hydroxypregn-4-ene-3,20-dione, OHP9, SODIUM ION, ...
Authors:Stoddard, B.L, Doyle, L.A.
Deposit date:2016-02-25
Release date:2017-03-01
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.005 Å)
Cite:Sampling and energy evaluation challenges in ligand binding protein design.
Protein Sci., 26, 2017
8W31
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Crystal structure of parkin (R0RB):2pUb with activator compound
Descriptor: (S)-1-(6-benzyl-3-(4-(1,2,3,4-tetrahydroquinoline-1-carbonyl)phenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)ethan-1-one, E3 ubiquitin-protein ligase parkin, GLYCEROL, ...
Authors:Sauve, V, Gehring, K.
Deposit date:2024-02-21
Release date:2024-08-21
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Activation of parkin by a molecular glue.
Nat Commun, 15, 2024
5IF5
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BU of 5if5 by Molmil
Crystal structure of polymerase acid protein (PA) from Influenza A virus, WILSON-SMITH/1933 (H1N1) bound to EBSI-39 (2,3-dichlorophenyl)methanol
Descriptor: (2,3-dichlorophenyl)methanol, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ...
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2016-02-25
Release date:2017-03-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Fragment screening by STD NMR identifies novel site binders against influenza A virus polymerase PA
To Be Published
8VCD
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BU of 8vcd by Molmil
Crystal Structure of plant Carboxylesterase 15 bound to SL intermediate
Descriptor: (5S)-5-hydroxy-3-methylfuran-2(5H)-one, Carboxylesterase 15, GLYCEROL
Authors:Palayam, M, Shabek, N.
Deposit date:2023-12-14
Release date:2024-08-07
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Structural insights into strigolactone catabolism by carboxylesterases reveal a conserved conformational regulation.
Nat Commun, 15, 2024
5V53
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Crystal structure of the D141A/Q233E/N240D variant of catalase-peroxidase from B. pseudomallei with acetate bound
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, CHLORIDE ION, ...
Authors:Loewen, P.C.
Deposit date:2017-03-13
Release date:2017-04-26
Last modified:2024-12-25
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The Catalase Activity of Catalase-Peroxidases Is Modulated by Changes in the pKa of the Distal Histidine.
Biochemistry, 56, 2017
7LOV
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BU of 7lov by Molmil
Crystal structure of Clostridium difficile Toxin B (TcdB) glucosyltransferase in complex with UDP and noeuromycin
Descriptor: (2R,3S,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-2,3,4-TRIOL, GLYCEROL, MANGANESE (II) ION, ...
Authors:Harijan, R.K, Paparella, A.S, Aboulache, B.L, Bonanno, J.B, Almo, S.C, Schramm, V.L.
Deposit date:2021-02-10
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Inhibition of Clostridium difficile TcdA and TcdB toxins with transition state analogues.
Nat Commun, 12, 2021
8VG0
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Cryo-EM structure of GATA4 in complex with ALBN1 nucleosome
Descriptor: DNA (159-MER), Histone H2A type 1-B/E, Histone H2B type 1-J, ...
Authors:Zhou, B.R, Bai, Y.
Deposit date:2023-12-22
Release date:2024-08-07
Last modified:2025-05-21
Method:ELECTRON MICROSCOPY (3.07 Å)
Cite:Structural insights into the cooperative nucleosome recognition and chromatin opening by FOXA1 and GATA4.
Mol.Cell, 84, 2024
5IRR
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BU of 5irr by Molmil
Crystal structure of Septin GTPase domain from Chlamydomonas reinhardtii
Descriptor: 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, MAGNESIUM ION, Septin-like protein
Authors:Pinto, A.P.A, Pereira, H.M, Navarro, M.V.A.S, Brandao-Neto, J, Garratt, R.C, Araujo, A.P.U.
Deposit date:2016-03-14
Release date:2017-04-26
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Filaments and fingers: Novel structural aspects of the single septin from Chlamydomonas reinhardtii.
J. Biol. Chem., 292, 2017
5V62
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BU of 5v62 by Molmil
Phospho-ERK2 bound to bivalent inhibitor SBP3
Descriptor: 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE, GLYCEROL, Mitogen-activated protein kinase 1, ...
Authors:Lechtenberg, B.C, Riedl, S.J.
Deposit date:2017-03-15
Release date:2017-07-26
Last modified:2024-07-10
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-Guided Strategy for the Development of Potent Bivalent ERK Inhibitors.
ACS Med Chem Lett, 8, 2017
8VPZ
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BU of 8vpz by Molmil
UIC-1-BPE1MER mutation of UIC-1-cap
Descriptor: METHANOL, UIC-1-BPE1MER
Authors:Ganatra, P.
Deposit date:2024-01-17
Release date:2024-08-07
Last modified:2024-09-04
Method:X-RAY DIFFRACTION (1.04 Å)
Cite:Diverse Proteomimetic Frameworks via Rational Design of pi-Stacking Peptide Tectons.
J.Am.Chem.Soc., 146, 2024
7LXJ
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BU of 7lxj by Molmil
Bacillus cereus DNA glycosylase AlkD bound to a duocarmycin SA-adenine nucleobase adduct and DNA containing an abasic site
Descriptor: CALCIUM ION, DNA (5'-D(*AP*GP*CP*AP*AP*(ORP)P*GP*GP*C)-3'), DNA (5'-D(*TP*GP*CP*CP*TP*TP*TP*GP*C)-3'), ...
Authors:Mullins, E.A, Eichman, B.F.
Deposit date:2021-03-03
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Structural evolution of a DNA repair self-resistance mechanism targeting genotoxic secondary metabolites.
Nat Commun, 12, 2021
5V40
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BU of 5v40 by Molmil
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM6
Descriptor: Polyketide synthase Pks13 (Termination polyketide synthase), ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
Authors:Aggarwal, A, Sacchettini, J.C.
Deposit date:2017-03-08
Release date:2017-07-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.991 Å)
Cite:Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
8VSF
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BU of 8vsf by Molmil
UIC-13-BPE extension of UIC-1
Descriptor: ACETONITRILE, UIC-13-BPE
Authors:Ganatra, P.
Deposit date:2024-01-24
Release date:2024-08-07
Last modified:2024-09-04
Method:X-RAY DIFFRACTION (1.11 Å)
Cite:Diverse Proteomimetic Frameworks via Rational Design of pi-Stacking Peptide Tectons.
J.Am.Chem.Soc., 146, 2024
8VU0
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BU of 8vu0 by Molmil
Co-crystal structure of Aquifex aeolicus Trbp111 in complex with E. coli tRNA-Ile
Descriptor: Methionyl-tRNA synthetase beta subunit, RNA (76-MER)
Authors:Umuhire Juru, A, Zhang, J.
Deposit date:2024-01-27
Release date:2024-08-07
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Structural basis of tRNA recognition by the widespread OB fold.
Nat Commun, 15, 2024
8VW7
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BU of 8vw7 by Molmil
UIC-11-BPE-AgNO3 silver binding with UIC-11-BPE
Descriptor: NITRATE ION, SILVER ION, UIC-11-BPE-AgNO3
Authors:Ganatra, P.
Deposit date:2024-01-31
Release date:2024-08-07
Last modified:2024-09-04
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Diverse Proteomimetic Frameworks via Rational Design of pi-Stacking Peptide Tectons.
J.Am.Chem.Soc., 146, 2024
6VII
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BU of 6vii by Molmil
Crystal structure of mouse RABL3 in complex with GTPgammaS
Descriptor: 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, MAGNESIUM ION, Rab-like protein 3
Authors:Su, L, Tomchick, D.R, Beutler, B.
Deposit date:2020-01-13
Release date:2020-04-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Genetic and structural studies of RABL3 reveal an essential role in lymphoid development and function.
Proc.Natl.Acad.Sci.USA, 117, 2020
8VIE
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BU of 8vie by Molmil
2-PPA bound human TMEM175
Descriptor: 2-phenylpyridin-4-amine, Endosomal/lysosomal potassium channel TMEM175
Authors:Oh, S, Hite, R.K.
Deposit date:2024-01-04
Release date:2024-08-14
Last modified:2025-02-26
Method:ELECTRON MICROSCOPY (3.52 Å)
Cite:Discovery of Selective Inhibitors for the Lysosomal Parkinson's Disease Channel TMEM175.
J.Am.Chem.Soc., 146, 2024
7LOU
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BU of 7lou by Molmil
Crystal structure of Clostridium difficile Toxin B (TcdB) glucosyltransferase in complex with UDP and isofagomine
Descriptor: 1,2-ETHANEDIOL, 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, Glucosyltransferase TcdB, ...
Authors:Harijan, R.K, Paparella, A.S, Aboulache, B.L, Bonanno, J.B, Almo, S.C, Schramm, V.L.
Deposit date:2021-02-10
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Inhibition of Clostridium difficile TcdA and TcdB toxins with transition state analogues.
Nat Commun, 12, 2021
5V59
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BU of 5v59 by Molmil
Crystal structure of catalytic fragment of human AlaRS in complex with Aze-SA
Descriptor: 5'-O-{[(2S)-azetidine-2-carbonyl]sulfamoyl}adenosine, Alanine--tRNA ligase, cytoplasmic
Authors:Zhou, H, Song, Y, Schimmel, P.
Deposit date:2017-03-13
Release date:2018-01-10
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Double mimicry evades tRNA synthetase editing by toxic vegetable-sourced non-proteinogenic amino acid.
Nat Commun, 8, 2017
6VIZ
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BU of 6viz by Molmil
BRD4_Bromodomain1 complex with pyrrolopyridone compound 27
Descriptor: 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 4
Authors:Longenecker, K.L, Park, C.H, Qiu, W.
Deposit date:2020-01-14
Release date:2020-05-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.391 Å)
Cite:Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
7ZKM
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BU of 7zkm by Molmil
X-ray structure of the complex between human alpha thrombin and a pseudo-cyclic thrombin binding aptamer (TBA-NNp/DDp) - Crystal form beta
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[13-methyl-5,7,12,14-tetrakis(oxidanylidene)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl 3-[5,7,12,14-tetrakis(oxidanylidene)-13-(3-oxidanylpropyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]propyl hydrogen phosphate, 3-[5-[3-bis(oxidanyl)phosphanyloxypropoxy]naphthalen-1-yl]oxypropyl 3-(5-oxidanylnaphthalen-1-yl)oxypropyl hydrogen phosphate, ...
Authors:Troisi, R, Sica, F.
Deposit date:2022-04-13
Release date:2022-11-30
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:A terminal functionalization strategy reveals unusual binding abilities of anti-thrombin anticoagulant aptamers.
Mol Ther Nucleic Acids, 30, 2022

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