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4RLW
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BU of 4rlw by Molmil
Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadAB hetero-dimer from Mycobacterium tuberculosis complexed with Butein
Descriptor: (2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one, (3R)-hydroxyacyl-ACP dehydratase subunit HadA, (3R)-hydroxyacyl-ACP dehydratase subunit HadB, ...
Authors:Li, J, Dong, Y, Rao, Z.H.
Deposit date:2014-10-18
Release date:2015-10-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.196 Å)
Cite:Molecular basis for the inhibition of beta-hydroxyacyl-ACP dehydratase HadAB complex from Mycobacterium tuberculosis by flavonoid inhibitors.
Protein Cell, 6, 2015
6EEC
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BU of 6eec by Molmil
Mycobacterium tuberculosis RNAP promoter unwinding intermediate complex with RbpA/CarD and AP3 promoter captured by Corallopyronin
Descriptor: DNA (63-MER), DNA (65-MER), DNA-directed RNA polymerase subunit alpha, ...
Authors:Darst, S.A, Campbell, E.A, Boyaci Selcuk, H, Chen, J.
Deposit date:2018-08-13
Release date:2018-11-21
Last modified:2024-03-13
Method:ELECTRON MICROSCOPY (3.55 Å)
Cite:Structures of an RNA polymerase promoter melting intermediate elucidate DNA unwinding.
Nature, 565, 2019
6E5L
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BU of 6e5l by Molmil
Crystal structure of human cellular retinol binding protein 1 in complex with abnormal-cannabidiol (abn-CBD)
Descriptor: (1'R,2'R)-5'-methyl-6-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol, Retinol-binding protein 1
Authors:Silvaroli, J.A, Banerjee, S, Kiser, P.D, Golczak, M.
Deposit date:2018-07-20
Release date:2019-02-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Abnormal Cannabidiol Modulates Vitamin A Metabolism by Acting as a Competitive Inhibitor of CRBP1.
Acs Chem.Biol., 14, 2019
6E5W
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Crystal structure of human cellular retinol binding protein 3 in complex with abnormal-cannabidiol (abn-CBD)
Descriptor: (1'R,2'R)-5'-methyl-6-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol, GLYCEROL, Retinol-binding protein 5
Authors:Silvaroli, J.A, Banerjee, S, Kiser, P.D, Golczak, M.
Deposit date:2018-07-23
Release date:2019-02-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Abnormal Cannabidiol Modulates Vitamin A Metabolism by Acting as a Competitive Inhibitor of CRBP1.
Acs Chem.Biol., 14, 2019
6E6K
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BU of 6e6k by Molmil
Crystal structure of human cellular retinol-binding protein 4 in complex with abnormal-cannabidiol (abn-CBD)
Descriptor: (1'R,2'R)-5'-methyl-6-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol, Retinoid-binding protein 7
Authors:Silvaroli, J.A, Banerjee, S, Kiser, P.D, Golczak, M.
Deposit date:2018-07-25
Release date:2019-02-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Abnormal Cannabidiol Modulates Vitamin A Metabolism by Acting as a Competitive Inhibitor of CRBP1.
Acs Chem.Biol., 14, 2019
6EN4
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BU of 6en4 by Molmil
SF3b core in complex with a splicing modulator
Descriptor: PHD finger-like domain-containing protein 5A, Splicing factor 3B subunit 1, Splicing factor 3B subunit 3, ...
Authors:Cretu, C, Pena, V.
Deposit date:2017-10-04
Release date:2018-06-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (3.08 Å)
Cite:Structural Basis of Splicing Modulation by Antitumor Macrolide Compounds.
Mol. Cell, 70, 2018
4TRI
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BU of 4tri by Molmil
X-ray crystal structure of CYP142A2 from Mycobacterium smegmatis, complexed with cholesterol sulfate.
Descriptor: CHOLEST-5-EN-3-YL HYDROGEN SULFATE, GLYCEROL, P450 heme-thiolate protein, ...
Authors:Madrona, Y, Ortiz de Montellano, P.
Deposit date:2014-06-17
Release date:2014-09-17
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Cholesterol ester oxidation by mycobacterial cytochrome p450.
J.Biol.Chem., 289, 2014
6FDK
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BU of 6fdk by Molmil
Structure of Chlamydia trachomatis effector protein Cdu1 bound to ubiquitin
Descriptor: CHLORIDE ION, Deubiquitinase and deneddylase Dub1, Polyubiquitin-B, ...
Authors:Ramirez, Y, Kisker, C.
Deposit date:2017-12-25
Release date:2018-08-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural Basis of Substrate Recognition and Covalent Inhibition of Cdu1 from Chlamydia trachomatis.
ChemMedChem, 13, 2018
6FKJ
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BU of 6fkj by Molmil
Tubulin-TUB075 complex
Descriptor: (5~{S})-2-[(~{E})-~{N}-(2-ethoxyphenyl)-~{C}-methyl-carbonimidoyl]-3-oxidanyl-5-phenyl-cyclohex-2-en-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ...
Authors:Prota, A.E, Steinmetz, M.O, Priego, E.-M.
Deposit date:2018-01-24
Release date:2018-03-21
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.148 Å)
Cite:High-affinity ligands of the colchicine domain in tubulin based on a structure-guided design.
Sci Rep, 8, 2018
4UMZ
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BU of 4umz by Molmil
PikC D50N mutant in complex with the engineered substrate mimic bearing a 2-dimethylaminomethylbenzoate group
Descriptor: (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 2-[(dimethylamino)methyl]benzoate, CYTOCHROME P450 HYDROXYLASE PIKC, PROTOPORPHYRIN IX CONTAINING FE
Authors:Podust, L.M, Vieira, D.F.
Deposit date:2014-05-22
Release date:2015-06-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Recognition of Synthetic Substrates by P450 Pikc
To be Published
6GJB
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BU of 6gjb by Molmil
Erk2 signalling protein
Descriptor: Mitogen-activated protein kinase 1, SULFATE ION, [(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[4-[1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-2-oxidanylidene-pyridin-4-yl]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate
Authors:O'Reilly, M.
Deposit date:2018-05-16
Release date:2019-01-02
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Quantitation of ERK1/2 inhibitor cellular target occupancies with a reversible slow off-rate probe.
Chem Sci, 9, 2018
6GHP
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BU of 6ghp by Molmil
14-3-3sigma in complex with a TASK3 peptide stabilized by semi-synthetic natural product FC-NAc
Descriptor: 14-3-3 protein sigma, CHLORIDE ION, Potassium channel subfamily K member 9, ...
Authors:Andrei, S.A, de Vink, P.J, Brunsveld, L, Ottmann, C, Higuchi, Y.
Deposit date:2018-05-08
Release date:2018-08-01
Last modified:2018-10-17
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Rationally Designed Semisynthetic Natural Product Analogues for Stabilization of 14-3-3 Protein-Protein Interactions.
Angew. Chem. Int. Ed. Engl., 57, 2018
6H45
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BU of 6h45 by Molmil
crystal structure of the human TGT catalytic subunit QTRT1 in complex with queuine
Descriptor: 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, BROMIDE ION, CHLORIDE ION, ...
Authors:Johannsson, S, Neumann, P, Ficner, R.
Deposit date:2018-07-20
Release date:2018-09-05
Last modified:2023-03-15
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal Structure of the Human tRNA Guanine Transglycosylase Catalytic Subunit QTRT1.
Biomolecules, 8, 2018
6M7J
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BU of 6m7j by Molmil
Mycobacterium tuberculosis RNAP with RbpA/us fork and Corallopyronin
Descriptor: DNA (26-MER), DNA (31-MER), DNA-directed RNA polymerase subunit alpha, ...
Authors:Darst, S.A, Campbell, E.A, Boyaci Selcuk, H, Chen, J.
Deposit date:2018-08-20
Release date:2018-11-21
Last modified:2024-03-13
Method:ELECTRON MICROSCOPY (4.4 Å)
Cite:Structures of an RNA polymerase promoter melting intermediate elucidate DNA unwinding.
Nature, 565, 2019
6LSV
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BU of 6lsv by Molmil
Crystal structure of JOX2 in complex with 2OG, Fe, and JA
Descriptor: 2-OXOGLUTARIC ACID, FE (III) ION, Probable 2-oxoglutarate-dependent dioxygenase At5g05600, ...
Authors:Zhang, X, Wang, D, Liu, J.
Deposit date:2020-01-20
Release date:2021-02-10
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.651 Å)
Cite:Structure-guided analysis of Arabidopsis JASMONATE-INDUCED OXYGENASE (JOX) 2 reveals key residues for recognition of jasmonic acid substrate by plant JOXs.
Mol Plant, 14, 2021
6MJ4
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BU of 6mj4 by Molmil
Crystal structure of MCD1D/INKTCR TERNARY COMPLEX bound to glycolipid (XXW)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Zajonc, D.M, Bitra, A, Janssens, J.
Deposit date:2018-09-20
Release date:2019-01-09
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:4"-O-Alkylated alpha-Galactosylceramide Analogues as iNKT-Cell Antigens: Synthetic, Biological, and Structural Studies.
ChemMedChem, 14, 2019
6MZQ
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BU of 6mzq by Molmil
TAS-120 in reversible binding mode with FGFR1
Descriptor: 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one, Fibroblast growth factor receptor 1
Authors:Kalyukina, M, Squire, C.J.
Deposit date:2018-11-05
Release date:2019-01-16
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:TAS-120 Cancer Target Binding: Defining Reactivity and Revealing the First Fibroblast Growth Factor Receptor 1 (FGFR1) Irreversible Structure.
ChemMedChem, 14, 2019
6MZW
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BU of 6mzw by Molmil
TAS-120 covalent complex with FGFR1
Descriptor: 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one, Fibroblast growth factor receptor 1, SULFATE ION
Authors:Kalyukina, M, Squire, C.J.
Deposit date:2018-11-05
Release date:2019-01-16
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:TAS-120 Cancer Target Binding: Defining Reactivity and Revealing the First Fibroblast Growth Factor Receptor 1 (FGFR1) Irreversible Structure.
ChemMedChem, 14, 2019
6N8Y
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BU of 6n8y by Molmil
Hsp90-beta bound to PU-11-trans
Descriptor: 9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine, Heat shock protein HSP 90-beta
Authors:Huck, J.D, Que, N.L.S, Gewirth, D.T.
Deposit date:2018-11-30
Release date:2019-07-03
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.553908 Å)
Cite:Structures of Hsp90 alpha and Hsp90 beta bound to a purine-scaffold inhibitor reveal an exploitable residue for drug selectivity.
Proteins, 87, 2019
6N3P
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BU of 6n3p by Molmil
Crosslinked AcpP=FabZ complex from E. coli Type II FAS
Descriptor: 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ, Acyl carrier protein, N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(3-{[(1Z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide
Authors:Smith, J.L, Dodge, G.J.
Deposit date:2018-11-15
Release date:2019-03-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural and dynamical rationale for fatty acid unsaturation inEscherichia coli.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6NT3
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BU of 6nt3 by Molmil
Cryo-EM structure of a human-cockroach hybrid Nav channel.
Descriptor: (7E,21R,24S)-27-amino-24-hydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaheptacos-7-en-21-yl (9Z,12E)-octadeca-9,12-dienoate, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Clairfeuille, T, Rohou, A, Payandeh, J.
Deposit date:2019-01-28
Release date:2019-02-20
Last modified:2021-08-25
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Cryo-EM structures of a human-cockroach hybrid Nav channel in the presence and absence of the alpha-scorpion toxin AaH2.
Science, 2019
6O04
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BU of 6o04 by Molmil
M.tb MenD IntII bound with Inhibitor
Descriptor: (1~{R},2~{S},5~{S},6~{S})-2-[(1~{S})-1-[3-[(4-azanylidene-2-methyl-1~{H}-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl (phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1,4-bis(oxidanyl)-4-oxidanylidene-butyl]-6-oxidanyl-5-(3-oxid anyl-3-oxidanylidene-prop-1-en-2-yl)oxy-cyclohex-3-ene-1-carboxylic acid, 1,4-dihydroxy-2-naphthoic acid, 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase, ...
Authors:Johnston, J.M, Bashiri, G, Bulloch, E.M, Jirgis, E.M.N, Nigon, L.V, Chuang, H, Baker, E.N.
Deposit date:2019-02-15
Release date:2020-02-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Allosteric regulation of menaquinone (vitamin K2) biosynthesis in the human pathogenMycobacterium tuberculosis.
J.Biol.Chem., 295, 2020
6NKM
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BU of 6nkm by Molmil
Structure of PhqE D166N Reductase/Diels-Alderase from Penicillium fellutanum in complex with NADP+ and substrate
Descriptor: 3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-8H-pyrrolo[1,2-a]pyrazin-5-ium-1-olate, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Short chain dehydrogenase
Authors:Newmister, S.A, Dan, Q, Smith, J.L, Sherman, D.H.
Deposit date:2019-01-07
Release date:2019-10-09
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.896 Å)
Cite:Fungal indole alkaloid biogenesis through evolution of a bifunctional reductase/Diels-Alderase.
Nat.Chem., 11, 2019
6NT4
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BU of 6nt4 by Molmil
Cryo-EM structure of a human-cockroach hybrid Nav channel bound to alpha-scorpion toxin AaH2.
Descriptor: (7E,21R,24S)-27-amino-24-hydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaheptacos-7-en-21-yl (9Z,12E)-octadeca-9,12-dienoate, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Clairfeuille, T, Rohou, A, Payandeh, J.
Deposit date:2019-01-28
Release date:2019-02-20
Last modified:2021-08-25
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Structural basis of alpha-scorpion toxin action on Na v channels.
Science, 363, 2019
6NCF
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BU of 6ncf by Molmil
The structure of Stable-5-Lipoxygenase bound to AKBA
Descriptor: (3alpha,8alpha,17alpha,18alpha)-3-(acetyloxy)-11-oxours-12-en-23-oic acid, Arachidonate 5-lipoxygenase, FE (II) ION
Authors:Newcomer, M.E, Gilbert, N.C, Neau, D.B.
Deposit date:2018-12-11
Release date:2020-05-13
Last modified:2020-07-08
Method:X-RAY DIFFRACTION (2.871 Å)
Cite:Structural and mechanistic insights into 5-lipoxygenase inhibition by natural products.
Nat.Chem.Biol., 16, 2020

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