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8ZC3
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BU of 8zc3 by Molmil
SARS-CoV-2 Omicron BA.4 spike trimer (6P) in complex with 3 D1F6 Fabs (1 RBD up)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of D1F6 Fab, ...
Authors:Liu, B, Gao, X, Li, Z, Chen, Q, He, J, Xiong, X.
Deposit date:2024-04-28
Release date:2024-05-15
Last modified:2024-06-12
Method:ELECTRON MICROSCOPY (4.69 Å)
Cite:An unconventional VH1-2 antibody tolerates escape mutations and shows an antigenic hotspot on SARS-CoV-2 spike.
Cell Rep, 43, 2024
8ZC5
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BU of 8zc5 by Molmil
SARS-CoV-2 Omicron BA.4 spike trimer (6P) in complex with D1F6 Fab, focused refinement of RBD region
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of D1F6 Fab, Light chain of D1F6 Fab, ...
Authors:Liu, B, Gao, X, Li, Z, Chen, Q, He, J, Xiong, X.
Deposit date:2024-04-28
Release date:2024-05-15
Last modified:2024-06-12
Method:ELECTRON MICROSCOPY (3.91 Å)
Cite:An unconventional VH1-2 antibody tolerates escape mutations and shows an antigenic hotspot on SARS-CoV-2 spike.
Cell Rep, 43, 2024
8ZC1
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BU of 8zc1 by Molmil
SARS-CoV-2 Omicron BA.2 spike trimer (6P) in complex with D1F6 Fab, focused refinement of RBD region
Descriptor: Heavy chain of D1F6 Fab, Light chain of D1F6 Fab, Spike protein S1
Authors:Liu, B, Gao, X, Li, Z, Chen, Q, He, J, Xiong, X.
Deposit date:2024-04-28
Release date:2024-05-15
Last modified:2024-06-12
Method:ELECTRON MICROSCOPY (4.17 Å)
Cite:An unconventional VH1-2 antibody tolerates escape mutations and shows an antigenic hotspot on SARS-CoV-2 spike.
Cell Rep, 43, 2024
8ZC2
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BU of 8zc2 by Molmil
SARS-CoV-2 Omicron BA.2 spike trimer (6P) in complex with D1F6 Fab, head-to-head aggregate
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of D1F6 Fab, ...
Authors:Liu, B, Gao, X, Li, Z, Chen, Q, He, J, Xiong, X.
Deposit date:2024-04-28
Release date:2024-05-29
Last modified:2024-06-12
Method:ELECTRON MICROSCOPY (7.82 Å)
Cite:An unconventional VH1-2 antibody tolerates escape mutations and shows an antigenic hotspot on SARS-CoV-2 spike.
Cell Rep, 43, 2024
8UWL
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BU of 8uwl by Molmil
5-HT2AR bound to Lisuride in complex with a mini-Gq protein and an active-state stabilizing single-chain variable fragment (scFv16) obtained by cryo-electron microscopy (cryoEM)
Descriptor: 5-hydroxytryptamine receptor 2A, G protein subunit q (Gi2-mini-Gq chimera), Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Barros-Alvarez, X, Kim, K, Panova, O, Roth, B.L, Skiniotis, G.
Deposit date:2023-11-06
Release date:2024-05-29
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:AlphaFold2 structures guide prospective ligand discovery.
Science, 2024
8V6U
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BU of 8v6u by Molmil
5HT2AR-miniGq heterotrimer in complex with a novel agonist obtained from large scale docking
Descriptor: 4-{(3R)-1-[(1R)-1-(pyrimidin-2-yl)ethyl]piperidin-3-yl}phenol, 5-hydroxytryptamine receptor 2A, G protein alpha-subunit q (Gi2-mini-Gq chimera), ...
Authors:Gumpper, R.H, Wang, L, Kapolka, N, Skiniotis, G, Roth, B.L.
Deposit date:2023-12-03
Release date:2024-05-29
Method:ELECTRON MICROSCOPY (3 Å)
Cite:AlphaFold2 structures guide prospective ligand discovery.
Science, 2024
8ZBY
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BU of 8zby by Molmil
SARS-CoV-2 Omicron BA.1 spike trimer (x2-4P) in complex with 3 D1F6 Fabs (0 RBD up)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of D1F6 Fab, ...
Authors:Liu, B, Gao, X, Li, Z, Chen, Q, He, J, Xiong, X.
Deposit date:2024-04-28
Release date:2024-05-15
Last modified:2024-06-12
Method:ELECTRON MICROSCOPY (3.67 Å)
Cite:An unconventional VH1-2 antibody tolerates escape mutations and shows an antigenic hotspot on SARS-CoV-2 spike.
Cell Rep, 43, 2024
8ZBZ
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BU of 8zbz by Molmil
SARS-CoV-2 Omicron BA.2 spike trimer (6P) in complex with 3 D1F6 Fabs (1 RBD up)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of D1F6 Fab, ...
Authors:Liu, B, Gao, X, Li, Z, Chen, Q, He, J, Xiong, X.
Deposit date:2024-04-28
Release date:2024-05-15
Last modified:2024-06-12
Method:ELECTRON MICROSCOPY (4.71 Å)
Cite:An unconventional VH1-2 antibody tolerates escape mutations and shows an antigenic hotspot on SARS-CoV-2 spike.
Cell Rep, 43, 2024
3COG
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BU of 3cog by Molmil
Crystal structure of human cystathionase (Cystathionine gamma lyase) in complex with DL-propargylglycine
Descriptor: (2S)-2-aminopent-4-enoic acid, Cystathionine gamma-lyase, DI(HYDROXYETHYL)ETHER, ...
Authors:Collins, R, Karlberg, T, Lehtio, L, Arrowsmith, C.H, Berglund, H, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, I, Kallas, A, Kotenyova, T, Moche, M, Nilsson, M.E, Nordlund, P, Nyman, T, Olesen, K, Persson, C, Schuler, H, Svensson, L, Thorsell, A.G, Tresaugues, L, Van den Berg, S, Sagermark, J, Busam, R.D, Welin, M, Weigelt, J, Wikstrom, M, Structural Genomics Consortium (SGC)
Deposit date:2008-03-28
Release date:2008-05-27
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural basis for the inhibition mechanism of human cystathionine gamma-lyase, an enzyme responsible for the production of H(2)S.
J.Biol.Chem., 284, 2009
8JWO
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BU of 8jwo by Molmil
Crystal structure of AKRtyl-tylosin complex
Descriptor: Aldo/keto reductase, TYLOSIN
Authors:Lin, S, Dai, S, Xiao, Z.
Deposit date:2023-06-29
Release date:2024-04-10
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:A three-level regulatory mechanism of the aldo-keto reductase subfamily AKR12D.
Nat Commun, 15, 2024
8JWM
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BU of 8jwm by Molmil
Crystal structure of AKRtyl-NADP-tylosin complex
Descriptor: Aldo/keto reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TYLOSIN
Authors:Lin, S, Dai, S, Xiao, Z.
Deposit date:2023-06-29
Release date:2024-04-10
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:A three-level regulatory mechanism of the aldo-keto reductase subfamily AKR12D.
Nat Commun, 15, 2024
8JWK
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BU of 8jwk by Molmil
The second purified state crystal structure of AKRtyl
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Aldo/keto reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Lin, S, Dai, S, Xiao, Z.
Deposit date:2023-06-29
Release date:2024-04-10
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:A three-level regulatory mechanism of the aldo-keto reductase subfamily AKR12D.
Nat Commun, 15, 2024
8JWN
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BU of 8jwn by Molmil
Crystal structure of AKRtyl-NADPH complex
Descriptor: Aldo/keto reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Lin, S, Dai, S, Xiao, Z.
Deposit date:2023-06-29
Release date:2024-04-10
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:A three-level regulatory mechanism of the aldo-keto reductase subfamily AKR12D.
Nat Commun, 15, 2024
8JWL
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BU of 8jwl by Molmil
The first purified state crystal structure of AKRtyl
Descriptor: Aldo/keto reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Lin, S, Dai, S, Xiao, Z.
Deposit date:2023-06-29
Release date:2024-04-10
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:A three-level regulatory mechanism of the aldo-keto reductase subfamily AKR12D.
Nat Commun, 15, 2024
8JT8
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BU of 8jt8 by Molmil
Crystal structure of 5-HT2AR in complex with (R)-IHCH-7179
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-(4-fluorophenyl)-4-[(7R)-2,5,11-triazatetracyclo[7.6.1.0^2,7.0^12,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl]butan-1-one, 5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, ...
Authors:Chen, Z, Fan, L, Wang, S.
Deposit date:2023-06-21
Release date:2024-02-28
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Flexible scaffold-based cheminformatics approach for polypharmacological drug design.
Cell, 187, 2024
6N0Q
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BU of 6n0q by Molmil
BRAF in complex with N-(4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)phenyl)-3-(trifluoromethyl)benzamide.
Descriptor: N-[4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide, Serine/threonine-protein kinase B-raf
Authors:Mamo, M, Appleton, B.A.
Deposit date:2018-11-07
Release date:2019-10-23
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Design and Discovery ofN-(3-(2-(2-Hydroxyethoxy)-6-morpholinopyridin-4-yl)-4-methylphenyl)-2-(trifluoromethyl)isonicotinamide, a Selective, Efficacious, and Well-Tolerated RAF Inhibitor Targeting RAS Mutant Cancers: The Path to the Clinic.
J.Med.Chem., 63, 2020
6N0P
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BU of 6n0p by Molmil
BRAF in complex with N-(3-(2-(2-hydroxyethoxy)-6-morpholinopyridin-4-yl)-4-methylphenyl)-2-(trifluoromethyl)isonicotinamide (LXH254)
Descriptor: N-{3-[2-(2-hydroxyethoxy)-6-(morpholin-4-yl)pyridin-4-yl]-4-methylphenyl}-2-(trifluoromethyl)pyridine-4-carboxamide, Serine/threonine-protein kinase B-raf
Authors:Mamo, M, Appleton, B.A.
Deposit date:2018-11-07
Release date:2019-09-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.37 Å)
Cite:Design and Discovery ofN-(3-(2-(2-Hydroxyethoxy)-6-morpholinopyridin-4-yl)-4-methylphenyl)-2-(trifluoromethyl)isonicotinamide, a Selective, Efficacious, and Well-Tolerated RAF Inhibitor Targeting RAS Mutant Cancers: The Path to the Clinic.
J.Med.Chem., 63, 2020
5VAL
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BU of 5val by Molmil
BRAF in Complex with N-(3-(tert-butyl)phenyl)-4-methyl-3-(6-morpholinopyrimidin-4-yl)benzamide
Descriptor: N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-yl]benzamide, Serine/threonine-protein kinase B-raf
Authors:Mamo, M, Appleton, B.A.
Deposit date:2017-03-27
Release date:2017-06-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Design and Discovery of N-(2-Methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide (RAF709): A Potent, Selective, and Efficacious RAF Inhibitor Targeting RAS Mutant Cancers.
J. Med. Chem., 60, 2017
5VAM
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BU of 5vam by Molmil
BRAF in Complex with RAF709
Descriptor: N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide, Serine/threonine-protein kinase B-raf
Authors:Mamo, M, Appleton, B.A.
Deposit date:2017-03-27
Release date:2017-06-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Design and Discovery of N-(2-Methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide (RAF709): A Potent, Selective, and Efficacious RAF Inhibitor Targeting RAS Mutant Cancers.
J. Med. Chem., 60, 2017
4XCO
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BU of 4xco by Molmil
Signal-sequence induced conformational changes in the signal recognition particle
Descriptor: MAGNESIUM ION, RNA, SODIUM ION, ...
Authors:Hainzl, T, Sauer-Eriksson, A.E.
Deposit date:2014-12-18
Release date:2015-06-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Signal-sequence induced conformational changes in the signal recognition particle.
Nat Commun, 6, 2015
3ELP
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BU of 3elp by Molmil
Structure of cystationine gamma lyase
Descriptor: Cystathionine gamma-lyase
Authors:Sun, Q, Sivaraman, J.
Deposit date:2008-09-23
Release date:2008-11-18
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural basis for the inhibition mechanism of human cystathionine gamma-lyase, an enzyme responsible for the production of H(2)S
J.Biol.Chem., 284, 2009
4BCG
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BU of 4bcg by Molmil
Structure of CDK9 in complex with cyclin T and a 2-amino-4-heteroaryl- pyrimidine inhibitor
Descriptor: 2-[[3-(1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile, CYCLIN-DEPENDENT KINASE 9, CYCLIN-T1, ...
Authors:Hole, A.J, Baumli, S, Wang, S, Endicott, J.A, Noble, M.E.M.
Deposit date:2012-10-02
Release date:2013-04-17
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (3.085 Å)
Cite:Substituted 4-(Thiazol-5-Yl)-2-(Phenylamino)Pyrimidines are Highly Active Cdk9 Inhibitors: Synthesis, X-Ray Crystal Structure, Sar and Anti-Cancer Activities.
J.Med.Chem., 56, 2013
4BCP
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BU of 4bcp by Molmil
Structure of CDK2 in complex with cyclin A and a 2-amino-4-heteroaryl- pyrimidine inhibitor
Descriptor: 2-[[3-(1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2, ...
Authors:Hole, A.J, Baumli, S, Wang, S, Endicott, J.A, Noble, M.E.M.
Deposit date:2012-10-02
Release date:2013-04-17
Last modified:2013-08-07
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Substituted 4-(Thiazol-5-Yl)-2-(Phenylamino)Pyrimidines are Highly Active Cdk9 Inhibitors: Synthesis, X-Ray Crystal Structure, Sar and Anti-Cancer Activities.
J.Med.Chem., 56, 2013
6LKW
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BU of 6lkw by Molmil
Structural and functional insights into macrophage migration inhibitory factor from Oncomelania hupensis, the intermediate host of Schistosoma japonicum
Descriptor: CHLORIDE ION, Macrophage migration inhibitory factor
Authors:Su, Z.M, Tian, X.Y, Li, H.J, Wei, Z.M, Chen, L.F, Ren, H.X, Peng, W.F, Tang, C.T.
Deposit date:2019-12-20
Release date:2020-07-22
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structural and functional insights into macrophage migration inhibitory factor from Oncomelania hupensis, the intermediate host of Schistosoma japonicum.
Biochem.J., 477, 2020
8GRR
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BU of 8grr by Molmil
Complex of FMDV A/WH/CHA/09 and bovine neutralizing scFv antibody W125
Descriptor: A/WH/CHA/09 VP1, A/WH/CHA/09 VP2, A/WH/CHA/09 VP3, ...
Authors:He, Y, Kun, L.
Deposit date:2022-09-02
Release date:2023-10-11
Last modified:2023-12-06
Method:ELECTRON MICROSCOPY (3.72 Å)
Cite:Conserved antigen structures and antibody-driven variations on foot-and-mouth disease virus serotype A revealed by bovine neutralizing monoclonal antibodies.
Plos Pathog., 19, 2023

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PDB entries from 2024-06-12

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