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7V2A
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BU of 7v2a by Molmil
SARS-CoV-2 Spike trimer in complex with XG014 Fab
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, The heavy chain of XG014, ...
Authors:Wang, K, Wang, X, Pan, L.
Deposit date:2021-08-07
Release date:2021-10-20
Last modified:2024-10-16
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:An ultrapotent pan-beta-coronavirus lineage B ( beta-CoV-B) neutralizing antibody locks the receptor-binding domain in closed conformation by targeting its conserved epitope.
Protein Cell, 13, 2022
7V26
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BU of 7v26 by Molmil
XG005-bound SARS-CoV-2 S
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, XG005 Heavy chain, ...
Authors:Zhan, W.Q, Zhang, X, Sun, L, Chen, Z.G.
Deposit date:2021-08-07
Release date:2021-10-20
Last modified:2024-10-16
Method:ELECTRON MICROSCOPY (3.85 Å)
Cite:An ultrapotent pan-beta-coronavirus lineage B ( beta-CoV-B) neutralizing antibody locks the receptor-binding domain in closed conformation by targeting its conserved epitope.
Protein Cell, 13, 2022
2Y8U
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BU of 2y8u by Molmil
A. nidulans chitin deacetylase
Descriptor: CHITIN DEACETYLASE, CHLORIDE ION, COBALT (II) ION, ...
Authors:Penman, G, Gay, L.M, van Aalten, D.M.F.
Deposit date:2011-02-10
Release date:2012-02-22
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Structure and function of a broad-specificity chitin deacetylase from Aspergillus nidulans FGSC A4.
Sci Rep, 7, 2017
6U0D
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BU of 6u0d by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor ZL0590
Descriptor: Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea
Authors:Leonard, P.G, Joseph, S.
Deposit date:2019-08-14
Release date:2020-08-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Discovery, X-ray Crystallography, and Anti-inflammatory Activity of Bromodomain-containing Protein 4 (BRD4) BD1 Inhibitors Targeting a Distinct New Binding Site
J. Med. Chem., 2022
6UWU
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BU of 6uwu by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor ZL0516
Descriptor: 1,2-ETHANEDIOL, 2-{4-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl}-5,7-dimethoxy-4H-1-benzopyran-4-one, Bromodomain-containing protein 4
Authors:Leonard, P.G, Joseph, S.
Deposit date:2019-11-05
Release date:2020-04-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Orally Bioavailable Chromone Derivatives as Potent and Selective BRD4 Inhibitors: Scaffold Hopping, Optimization, and Pharmacological Evaluation.
J.Med.Chem., 63, 2020
5TVD
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BU of 5tvd by Molmil
Crystal structure of Tm16
Descriptor: Tm16
Authors:Asojo, O.A.
Deposit date:2016-11-08
Release date:2017-08-30
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.734 Å)
Cite:Identification, Characterization, and Structure of Tm16 from Trichuris muris.
J Parasitol Res, 2017, 2017
7D8T
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BU of 7d8t by Molmil
MITF bHLHLZ complex with M-box DNA
Descriptor: DNA (5'-D(*TP*GP*TP*AP*AP*CP*AP*TP*GP*TP*GP*TP*CP*CP*CP*C)-3'), DNA (5'-D(P*GP*GP*GP*AP*CP*AP*CP*AP*TP*GP*TP*TP*AP*CP*AP*G)-3'), Microphthalmia-associated transcription factor,Methionyl-tRNA synthetase beta subunit
Authors:Guo, M, Fang, P, Wang, J.
Deposit date:2020-10-09
Release date:2021-10-13
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (3.201 Å)
Cite:A unique hyperdynamic dimer interface permits small molecule perturbation of the melanoma oncoprotein MITF for melanoma therapy.
Cell Res., 33, 2023
7D8R
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BU of 7d8r by Molmil
MITF HLHLZ structure
Descriptor: Microphthalmia-associated transcription factor,Methionyl-tRNA synthetase beta subunit
Authors:Guo, M, Fang, P, Wang, J.
Deposit date:2020-10-09
Release date:2021-10-13
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3 Å)
Cite:A unique hyperdynamic dimer interface permits small molecule perturbation of the melanoma oncoprotein MITF for melanoma therapy.
Cell Res., 33, 2023
7D8S
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BU of 7d8s by Molmil
MITF bHLHLZ apo structure
Descriptor: Microphthalmia-associated transcription factor,Methionyl-tRNA synthetase beta subunit, SULFATE ION
Authors:Guo, M, Fang, P, Wang, J.
Deposit date:2020-10-09
Release date:2021-10-13
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:A unique hyperdynamic dimer interface permits small molecule perturbation of the melanoma oncoprotein MITF for melanoma therapy.
Cell Res., 33, 2023
6KVL
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BU of 6kvl by Molmil
Crystal structure of UDP-RebB-SrUGT76G1
Descriptor: (8alpha,9beta,10alpha,13alpha)-13-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}kaur-16-en-18-oic acid, UDP-glycosyltransferase 76G1, URIDINE-5'-DIPHOSPHATE
Authors:Li, J.X, Liu, Z.F, Wang, Y, Zhang, P.
Deposit date:2019-09-04
Release date:2019-11-20
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.998 Å)
Cite:Structural Insights into the Catalytic Mechanism of a Plant Diterpene Glycosyltransferase SrUGT76G1.
Plant Commun., 1, 2020
6KVI
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BU of 6kvi by Molmil
Crystal structure of UDP-SrUGT76G1
Descriptor: UDP-glycosyltransferase 76G1, URIDINE-5'-DIPHOSPHATE
Authors:Li, J.X, Liu, Z.F, Wang, Y, Zhang, P.
Deposit date:2019-09-04
Release date:2019-11-20
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.598 Å)
Cite:Structural Insights into the Catalytic Mechanism of a Plant Diterpene Glycosyltransferase SrUGT76G1.
Plant Commun., 1, 2020
6KVJ
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BU of 6kvj by Molmil
Crystal structure of UDPX-SrUGT76G1
Descriptor: UDP-glycosyltransferase 76G1, URIDINE-5'-DIPHOSPHATE-XYLOPYRANOSE
Authors:Li, J.X, Liu, Z.F, Wang, Y, Zhang, P.
Deposit date:2019-09-04
Release date:2019-11-20
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.499 Å)
Cite:Structural Insights into the Catalytic Mechanism of a Plant Diterpene Glycosyltransferase SrUGT76G1.
Plant Commun., 1, 2020
6KVK
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BU of 6kvk by Molmil
Crystal structure of UDP-Sm-SrUGT76G1
Descriptor: Steviolmonoside, UDP-glycosyltransferase 76G1, URIDINE-5'-DIPHOSPHATE
Authors:Li, J.X, Liu, Z.F, Wang, Y, Zhang, P.
Deposit date:2019-09-04
Release date:2019-11-20
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.397 Å)
Cite:Structural Insights into the Catalytic Mechanism of a Plant Diterpene Glycosyltransferase SrUGT76G1.
Plant Commun., 1, 2020
7KPT
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BU of 7kpt by Molmil
Crystal structure of CtdE in complex with FAD and substrate 4
Descriptor: (6aR,7aS,11S,13aS)-6,6,11-trimethyl-4-(3-methylbut-2-en-1-yl)-6,6a,7,8,9,10,11,14-octahydro-5H,13H-13a,7a-(epiminomethano)quinolizino[2,3-b]carbazol-16-one, 1,2-ETHANEDIOL, CHLORIDE ION, ...
Authors:Zhao, B, Hu, L.
Deposit date:2020-11-12
Release date:2021-06-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Structural basis of the stereoselective formation of the spirooxindole ring in the biosynthesis of citrinadins.
Nat Commun, 12, 2021
7KPQ
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BU of 7kpq by Molmil
Crystal structure of CtdE in complex with FAD
Descriptor: FAD-dependent monooxygenase CtdE, FLAVIN-ADENINE DINUCLEOTIDE
Authors:Zhao, B, Hu, L.
Deposit date:2020-11-12
Release date:2021-06-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural basis of the stereoselective formation of the spirooxindole ring in the biosynthesis of citrinadins.
Nat Commun, 12, 2021
7WCV
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BU of 7wcv by Molmil
Co-crystal structure of FTO bound to 6e
Descriptor: 2-OXOGLUTARIC ACID, 2-[[2,6-bis(chloranyl)-4-pyridin-4-yl-phenyl]amino]benzoic acid, Alpha-ketoglutarate-dependent dioxygenase FTO, ...
Authors:Yang, C.-G, Gan, J.H.
Deposit date:2021-12-20
Release date:2022-07-06
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-Activity Relationships and Antileukemia Effects of the Tricyclic Benzoic Acid FTO Inhibitors.
J.Med.Chem., 65, 2022
1RYV
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BU of 1ryv by Molmil
Three dimensional solution structure of the K27A MUTANT of sodium channels inhibitor HAINANTOXIN-IV BY 2D 1H-NMR
Descriptor: Hainantoxin-IV
Authors:Li, D, Lu, S, Gu, X, Liang, S.
Deposit date:2003-12-22
Release date:2004-01-13
Last modified:2021-11-10
Method:SOLUTION NMR
Cite:Structure--activity relationships of hainantoxin-IV and structure determination of active and inactive sodium channel blockers
J.Biol.Chem., 279, 2004
3ML9
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BU of 3ml9 by Molmil
Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04691502 through Structure Based Drug Design
Descriptor: 2-amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Knighton, D.R.
Deposit date:2010-04-16
Release date:2010-06-02
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04979064 through Structure-Based Drug Design.
ACS Med Chem Lett, 4, 2013
3ML8
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BU of 3ml8 by Molmil
Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04691502 through Structure Based Drug Design
Descriptor: 8-cyclopentyl-6-[3-(hydroxymethyl)phenyl]-4-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Knighton, D.R.
Deposit date:2010-04-16
Release date:2010-06-02
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04979064 through Structure-Based Drug Design.
ACS Med Chem Lett, 4, 2013
5HG5
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BU of 5hg5 by Molmil
EGFR (L858R, T790M, V948R) in complex with N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
Descriptor: Epidermal growth factor receptor, GLYCEROL, N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide, ...
Authors:Gajiwala, K.S.
Deposit date:2016-01-08
Release date:2016-02-03
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
6PT3
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BU of 6pt3 by Molmil
Crystal structure of the active delta opioid receptor in complex with the small molecule agonist DPI-287
Descriptor: 4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide, Delta opioid receptor
Authors:Claff, T, Yu, J, Blais, V, Patel, N, Martin, C, Wu, L, Han, G.W, Holleran, B.J, Van der Poorten, O, Hanson, M.A, Sarret, P, Gendron, L, Cherezov, V, Katritch, V, Ballet, S, Liu, Z, Muller, C.E, Stevens, R.C.
Deposit date:2019-07-14
Release date:2019-12-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Elucidating the active delta-opioid receptor crystal structure with peptide and small-molecule agonists.
Sci Adv, 5, 2019
4WI3
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BU of 4wi3 by Molmil
Structural mapping of the human IgG1 binding site for FcRn: hu3S193 Fc mutation I253A
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Ig gamma-1 chain C region
Authors:Farrugia, W, Burvenich, I.J.G, Scott, A.M, Ramsland, P.A.
Deposit date:2014-09-25
Release date:2015-09-30
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.703 Å)
Cite:Structural and functional mapping of human IgG1 binding site for FcRn in vivo using human FcRn transgenic mice
To Be Published
4WI6
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BU of 4wi6 by Molmil
Structural mapping of the human IgG1 binding site for FcRn: hu3S193 Fc mutation N434A
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Ig gamma-1 chain C region
Authors:Farrugia, W, Burvenich, I.J.G, Scott, A.M, Ramsland, P.A.
Deposit date:2014-09-25
Release date:2015-09-30
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.201 Å)
Cite:Structural and functional mapping of human IgG1 binding site for FcRn in vivo using human FcRn transgenic mice
To Be Published
4WI4
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BU of 4wi4 by Molmil
Structural mapping of the human IgG1 binding site for FcRn: hu3S193 Fc mutation S254A
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Ig gamma-1 chain C region
Authors:Farrugia, W, Burvenich, I.J.G, Scott, A.M, Ramsland, P.A.
Deposit date:2014-09-25
Release date:2015-09-30
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural and functional mapping of human IgG1 binding site for FcRn in vivo using human FcRn transgenic mice
To Be Published
4WI9
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BU of 4wi9 by Molmil
Structural mapping of the human IgG1 binding site for FcRn: hu3S193 Fc mutation I253A/H310A
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Ig gamma-1 chain C region, ...
Authors:Farrugia, W, Burvenich, I.J.G, Scott, A.M, Ramsland, P.A.
Deposit date:2014-09-25
Release date:2015-09-30
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structural and functional mapping of human IgG1 binding site for FcRn in vivo using human FcRn transgenic mice
To Be Published

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