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5W55
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BU of 5w55 by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG048
Descriptor: 1,2-ETHANEDIOL, 11-ethyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4
Authors:Xu, X, Blacklow, S.C.
Deposit date:2017-06-14
Release date:2018-06-20
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.354 Å)
Cite:Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG048
To Be Published
7JTN
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BU of 7jtn by Molmil
Human Complement Factor B Inhibited by a Slow Off-Rate Modified Aptamer of 29 Bases
Descriptor: Complement factor B, DNA (30-MER)
Authors:Xu, X, Geisbrecht, B.V.
Deposit date:2020-08-18
Release date:2020-12-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Inhibition of the Complement Alternative Pathway by Chemically Modified DNA Aptamers That Bind with Picomolar Affinity to Factor B.
J Immunol., 206, 2021
7JTQ
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BU of 7jtq by Molmil
Human Complement Factor B Inhibited by a Slow Off-Rate Modified Aptamer of 31 Bases
Descriptor: Complement factor B, DNA (32-MER)
Authors:Xu, X, Geisbrecht, B.V.
Deposit date:2020-08-18
Release date:2020-12-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Inhibition of the Complement Alternative Pathway by Chemically Modified DNA Aptamers That Bind with Picomolar Affinity to Factor B.
J Immunol., 206, 2021
8G4A
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BU of 8g4a by Molmil
Human ARNT PAS-B complexed with KG-548 small molecule
Descriptor: 5-[3,5-bis(trifluoromethyl)phenyl]-2H-tetrazole, Aryl hydrocarbon receptor nuclear translocator
Authors:Xu, X, Isiorho, E.A, Pimentel Marcelino, L, Gardner, K.H.
Deposit date:2023-02-08
Release date:2024-02-14
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Use of High Pressure NMR Spectroscopy to Rapidly Identify Proteins with Internal Ligand-Binding Voids
To Be Published
8I6R
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BU of 8i6r by Molmil
Cryo-EM structure of Pseudomonas aeruginosa FtsE(E163Q)X/EnvC complex with ATP in peptidisc
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, Cell division ATP-binding protein FtsE, Cell division protein FtsX, ...
Authors:Xu, X, Li, J, Luo, M.
Deposit date:2023-01-29
Release date:2023-06-07
Method:ELECTRON MICROSCOPY (4 Å)
Cite:Mechanistic insights into the regulation of cell wall hydrolysis by FtsEX and EnvC at the bacterial division site.
Proc.Natl.Acad.Sci.USA, 120, 2023
8I6S
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BU of 8i6s by Molmil
Cryo-EM structure of Pseudomonas aeruginosa FtsE(E163Q)X/EnvC complex with ATP in peptidisc
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, Cell division ATP-binding protein FtsE, Cell division protein FtsX, ...
Authors:Xu, X, Li, J, Luo, M.
Deposit date:2023-01-29
Release date:2023-06-07
Method:ELECTRON MICROSCOPY (4.4 Å)
Cite:Mechanistic insights into the regulation of cell wall hydrolysis by FtsEX and EnvC at the bacterial division site.
Proc.Natl.Acad.Sci.USA, 120, 2023
8I6O
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BU of 8i6o by Molmil
Cryo-EM structure of Pseudomonas aeruginosa FtsE(WT)X/EnvC complex in peptidisc
Descriptor: Cell division ATP-binding protein FtsE, Cell division protein FtsX, Membrane-bound metallopeptidase
Authors:Xu, X, Li, J, Luo, M.
Deposit date:2023-01-29
Release date:2023-06-07
Method:ELECTRON MICROSCOPY (3.8 Å)
Cite:Mechanistic insights into the regulation of cell wall hydrolysis by FtsEX and EnvC at the bacterial division site.
Proc.Natl.Acad.Sci.USA, 120, 2023
6IWW
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BU of 6iww by Molmil
Cryo-EM structure of the S. typhimurium oxaloacetate decarboxylase beta-gamma sub-complex
Descriptor: DODECYL-BETA-D-MALTOSIDE, Oxaloacetate decarboxylase beta chain, Probable oxaloacetate decarboxylase gamma chain
Authors:Xu, X, Shi, H, Zhang, X, Xiang, S.
Deposit date:2018-12-08
Release date:2020-06-17
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (3.9 Å)
Cite:Structural insights into sodium transport by the oxaloacetate decarboxylase sodium pump.
Elife, 9, 2020
6IVA
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BU of 6iva by Molmil
Crystal structure of the S. typhimurium oxaloacetate decarboxylase beta-gamma sub-complex
Descriptor: Oxaloacetate decarboxylase beta chain, Probable oxaloacetate decarboxylase gamma chain
Authors:Xu, X, Xiang, S.
Deposit date:2018-12-03
Release date:2020-06-24
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (4.403 Å)
Cite:Structural insights into sodium transport by the oxaloacetate decarboxylase sodium pump.
Elife, 9, 2020
7CQ2
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BU of 7cq2 by Molmil
Crystal structure of Slx1-Slx4
Descriptor: GLYCEROL, SLX4 isoform 1, Structure-specific endonuclease subunit SLX1, ...
Authors:Xu, X, Wang, M, Sun, J, Li, G, Yang, N, Xu, R.M.
Deposit date:2020-08-08
Release date:2021-06-16
Last modified:2021-12-29
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure specific DNA recognition by the SLX1-SLX4 endonuclease complex.
Nucleic Acids Res., 49, 2021
7CQ3
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BU of 7cq3 by Molmil
Crystal structure of Slx1-Slx4
Descriptor: SLX4 isoform 1, SULFATE ION, Structure-specific endonuclease subunit SLX1, ...
Authors:Xu, X, Wang, M, Sun, J, Li, G, Yang, N, Xu, R.M.
Deposit date:2020-08-08
Release date:2021-06-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.449 Å)
Cite:Structure specific DNA recognition by the SLX1-SLX4 endonuclease complex.
Nucleic Acids Res., 49, 2021
7CQ4
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BU of 7cq4 by Molmil
Crystal structure of Slx1-Slx4 in complex with 5'flap DNA
Descriptor: DNA (27-MER), DNA (5'-D(*AP*GP*GP*AP*CP*AP*TP*CP*TP*TP*TP*GP*CP*C)-3'), DNA (5'-D(*GP*GP*AP*TP*TP*AP*CP*AP*AP*CP*AP*GP*AP*T)-3'), ...
Authors:Xu, X, Wang, M, Sun, J, Li, G, Yang, N, Xu, R.M.
Deposit date:2020-08-08
Release date:2021-06-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.294 Å)
Cite:Structure specific DNA recognition by the SLX1-SLX4 endonuclease complex.
Nucleic Acids Res., 49, 2021
7BU7
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BU of 7bu7 by Molmil
Structure of human beta1 adrenergic receptor bound to BI-167107 and nanobody 6B9
Descriptor: (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 8-[(1R)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino}-1-hydroxyethyl]-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one, ...
Authors:Xu, X, Kaindl, J, Clark, M, Hubner, H, Hirata, K, Sunahara, R, Gmeiner, P, Kobilka, B.K, Liu, X.
Deposit date:2020-04-04
Release date:2020-12-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Binding pathway determines norepinephrine selectivity for the human beta 1 AR over beta 2 AR.
Cell Res., 31, 2021
7BVQ
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BU of 7bvq by Molmil
Structure of human beta1 adrenergic receptor bound to carazolol
Descriptor: (2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol, (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate, CHOLESTEROL, ...
Authors:Xu, X, Kaindl, J, Clark, M, Hubner, H, Hirata, K, Sunahara, R, Gmeiner, P, Kobilka, B.K, Liu, X.
Deposit date:2020-04-11
Release date:2020-12-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Binding pathway determines norepinephrine selectivity for the human beta 1 AR over beta 2 AR.
Cell Res., 31, 2021
7BU6
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BU of 7bu6 by Molmil
Structure of human beta1 adrenergic receptor bound to norepinephrine and nanobody 6B9
Descriptor: (2S)-2,3-dihydroxypropyl octanoate, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHOLESTEROL, ...
Authors:Xu, X, Kaindl, J, Clark, M, Hubner, H, Hirata, K, Sunahara, R, Gmeiner, P, Kobilka, B.K, Liu, X.
Deposit date:2020-04-04
Release date:2020-12-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Binding pathway determines norepinephrine selectivity for the human beta 1 AR over beta 2 AR.
Cell Res., 31, 2021
7BTS
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BU of 7bts by Molmil
Structure of human beta1 adrenergic receptor bound to epinephrine and nanobody 6B9
Descriptor: (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHOLESTEROL, ...
Authors:Xu, X, Kaindl, J, Clark, M, Hubner, H, Hirata, K, Sunahara, R, Gmeiner, P, Kobilka, B.K, Liu, X.
Deposit date:2020-04-02
Release date:2020-12-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.13 Å)
Cite:Binding pathway determines norepinephrine selectivity for the human beta 1 AR over beta 2 AR.
Cell Res., 31, 2021
7XK9
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BU of 7xk9 by Molmil
Structure of human beta2 adrenergic receptor bound to constrained isoproterenol
Descriptor: (5R,6R)-6-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol, Camelid Antibody Fragment, Endolysin,Beta-2 adrenergic receptor, ...
Authors:Xu, X, Shonberg, J, Kaindl, J, Clark, M, Stobel, A, Maul, L, Mayer, D, Hubner, H, Venkatakrishnan, A, Dror, R, Kobilka, B.K, Sunahara, R, Liu, X, Gmeiner, P.
Deposit date:2022-04-19
Release date:2023-04-26
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Constrained catecholamines gain beta 2 AR selectivity through allosteric effects on pocket dynamics.
Nat Commun, 14, 2023
7XKA
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BU of 7xka by Molmil
Structure of human beta2 adrenergic receptor bound to constrained epinephrine
Descriptor: (5R,6R)-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol, Camelid Antibody Fragment, Endolysin,Beta-2 adrenergic receptor, ...
Authors:Xu, X, Shonberg, J, Kaindl, J, Clark, M, Stobel, A, Maul, L, Mayer, D, Hubner, H, Venkatakrishnan, A, Dror, R, Kobilka, B.K, Sunahara, R, Liu, X, Gmeiner, P.
Deposit date:2022-04-19
Release date:2023-04-26
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Constrained catecholamines gain beta 2 AR selectivity through allosteric effects on pocket dynamics.
Nat Commun, 14, 2023
5ZMC
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BU of 5zmc by Molmil
Structural Basis for Reactivation of -146C>T Mutant TERT Promoter by cooperative binding of p52 and ETS1/2
Descriptor: DNA (5'-D(P*CP*GP*GP*GP*GP*AP*CP*CP*CP*GP*GP*AP*AP*GP*GP*G)-3'), DNA (5'-D(P*GP*CP*CP*CP*TP*TP*CP*CP*GP*GP*GP*TP*CP*CP*CP*C)-3'), Nuclear factor NF-kappa-B p100 subunit, ...
Authors:Xu, X, Bharath, S.R, Song, H.
Deposit date:2018-04-02
Release date:2018-09-19
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.99 Å)
Cite:Structural basis for reactivating the mutant TERT promoter by cooperative binding of p52 and ETS1.
Nat Commun, 9, 2018
4WIV
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BU of 4wiv by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with a novel inhibitor UMB32 (N-TERT-BUTYL-2-[4-(3,5-DIMETHYL-1,2-OXAZOL-4-YL) PHENYL]IMIDAZO[1,2-A]PYRAZIN-3-AMINE)
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, GLYCEROL, ...
Authors:Xu, X, Blacklow, S.
Deposit date:2014-09-26
Release date:2014-10-29
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Biased multicomponent reactions to develop novel bromodomain inhibitors.
J.Med.Chem., 57, 2014
4WVL
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BU of 4wvl by Molmil
Structure-Guided DOT1L Probe Optimization by Label-Free Ligand Displacement
Descriptor: 1,2-ETHANEDIOL, GLYCEROL, Histone-lysine N-methyltransferase, ...
Authors:Xu, X, Dhe-Paganon, S, Blacklow, S.
Deposit date:2014-11-06
Release date:2014-12-03
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Structure-Guided DOT1L Probe Optimization by Label-Free Ligand Displacement.
Acs Chem.Biol., 10, 2015
4Y2W
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BU of 4y2w by Molmil
Crystal structure of a thermostable alanine racemase from Thermoanaerobacter tengcongensis MB4
Descriptor: ALANINE, Alanine racemase 1, PHOSPHATE ION
Authors:Xu, X, Ju, J, Dong, H.
Deposit date:2015-02-10
Release date:2015-09-23
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal Structure of a Thermostable Alanine Racemase from Thermoanaerobacter tengcongensis MB4 Reveals the Role of Gln360 in Substrate Selection
Plos One, 10, 2015
5K6D
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BU of 5k6d by Molmil
Structure of FS50 an antagonist of NaV1.5
Descriptor: Putative secreted salivary protein
Authors:Andersen, J.F, Xu, X.
Deposit date:2016-05-24
Release date:2016-11-23
Method:X-RAY DIFFRACTION (1.139 Å)
Cite:Structure and Function of FS50, a salivary protein from the flea Xenopsylla cheopis that blocks the sodium channel NaV1.5.
Sci Rep, 6, 2016
8X2J
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BU of 8x2j by Molmil
Cryo-EM structure of the photosynthetic alternative complex III with a quinone inhibitor HQNO from Chloroflexus aurantiacus
Descriptor: 1,3-bis(13-methyltetradecanoyloxy)propan-2-yl pentadecanoate, 2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE, Cytochrome c domain-containing protein, ...
Authors:Xu, X.
Deposit date:2023-11-09
Release date:2024-03-06
Method:ELECTRON MICROSCOPY (2.7 Å)
Cite:Cryo-EM structure of HQNO-bound Alternative Complex III from the anoxygenic phototrophic bacterium Chloroflexus aurantiacus.
Plant Cell, 2024
1PE1
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BU of 1pe1 by Molmil
Aquifex aeolicus KDO8PS in complex with cadmium and 2-PGA
Descriptor: 2-PHOSPHOGLYCERIC ACID, 2-dehydro-3-deoxyphosphooctonate aldolase, CADMIUM ION, ...
Authors:Wang, J, Xu, X, Grison, C, Petek, S, Coutrot, P, Birck, M.R, Woodard, R.W, Gatti, D.L.
Deposit date:2003-05-20
Release date:2004-02-03
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Structure-Based Design of Novel Inhibitors of 3-Deoxy-D-manno-octulosonate 8-Phosphate Synthase
DRUG DES.DISCOVERY, 18, 2003

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