6KQP
 
 | | NSD1 SET domain in complex with SAM | | Descriptor: | Histone-lysine N-methyltransferase, H3 lysine-36 and H4 lysine-20 specific, S-ADENOSYLMETHIONINE, ... | | Authors: | Cho, H.J, Cierpicki, T. | | Deposit date: | 2019-08-18 | | Release date: | 2020-09-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Covalent inhibition of NSD1 histone methyltransferase.
Nat.Chem.Biol., 16, 2020
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4G16
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4G17
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7OIL
 | | mPI3Kd in complex with compound 58 | | Descriptor: | 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxidanylidenepyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, SODIUM ION | | Authors: | Petersen, J. | | Deposit date: | 2021-05-11 | | Release date: | 2021-07-14 | | Last modified: | 2021-09-29 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of AZD8154, a Dual PI3K gamma delta Inhibitor for the Treatment of Asthma.
J.Med.Chem., 64, 2021
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7OI4
 | | mPI3Kd in complex with compound 12 | | Descriptor: | N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[[4-[(dimethylamino)methyl]phenyl]sulfamoyl]-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Petersen, J. | | Deposit date: | 2021-05-11 | | Release date: | 2021-07-14 | | Last modified: | 2021-09-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of AZD8154, a Dual PI3K gamma delta Inhibitor for the Treatment of Asthma.
J.Med.Chem., 64, 2021
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7OIJ
 | | mPI3Kd in complex with an inhibitor | | Descriptor: | 6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, SODIUM ION, ... | | Authors: | Petersen, J. | | Deposit date: | 2021-05-11 | | Release date: | 2021-07-14 | | Last modified: | 2021-09-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of AZD8154, a Dual PI3K gamma delta Inhibitor for the Treatment of Asthma.
J.Med.Chem., 64, 2021
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7OIS
 | | mPI3Kd in complex with compound 7 | | Descriptor: | N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(3-methylsulfonylphenyl)sulfamoyl]-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, SODIUM ION | | Authors: | Petersen, J. | | Deposit date: | 2021-05-12 | | Release date: | 2021-07-14 | | Last modified: | 2021-09-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of AZD8154, a Dual PI3K gamma delta Inhibitor for the Treatment of Asthma.
J.Med.Chem., 64, 2021
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4Q96
 | | CID of human RPRD1B in complex with an unmodified CTD peptide | | Descriptor: | RPB1-CTD, Regulation of nuclear pre-mRNA domain-containing protein 1B, SULFATE ION, ... | | Authors: | Ni, Z, Xu, C, Tempel, W, El Bakkouri, M, Loppnau, P, Guo, X, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Greenblatt, J.F, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-04-29 | | Release date: | 2014-06-04 | | Last modified: | 2014-08-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | RPRD1A and RPRD1B are human RNA polymerase II C-terminal domain scaffolds for Ser5 dephosphorylation.
Nat.Struct.Mol.Biol., 21, 2014
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1ZZR
 | | Rat nNOS D597N/M336V double mutant with L-N(omega)-Nitroarginine-(4R)-amino-L-proline amide bound | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, L-N(OMEGA)-NITROARGININE-(4R)-AMINO-L-PROLINE AMIDE, ... | | Authors: | Li, H, Flinspach, M.L, Igarashi, J, Jamal, J, Yang, W, Gomez-Vidal, J.A, Litzinger, E.A, Silverman, R.B, Poulos, T.L. | | Deposit date: | 2005-06-14 | | Release date: | 2005-12-06 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Exploring the Binding Conformations of Bulkier Dipeptide Amide Inhibitors in Constitutive Nitric Oxide Synthases.
Biochemistry, 44, 2005
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1ZZT
 | | Bovine eNOS N368D/V106M double mutant with L-N(omega)-Nitroarginine-(4R)-Amino-L-Proline Amide Bound | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, L-N(OMEGA)-NITROARGININE-(4R)-AMINO-L-PROLINE AMIDE, ... | | Authors: | Li, H, Flinspach, M.L, Igarashi, J, Jamal, J, Yang, W, Gomez-Vidal, J.A, Litzinger, E.A, Silverman, R.B, Poulos, T.L. | | Deposit date: | 2005-06-14 | | Release date: | 2005-12-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Exploring the Binding Conformations of Bulkier Dipeptide Amide Inhibitors in Constitutive Nitric Oxide Synthases.
Biochemistry, 44, 2005
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1ZZU
 | | Rat nNOS D597N/M336V double mutant with L-N(omega)-Nitroarginine-2,4-L-Diaminobutyric Amide Bound | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, D-MANNITOL, ... | | Authors: | Li, H, Flinspach, M.L, Igarashi, J, Jamal, J, Yang, W, Gomez-Vidal, J.A, Litzinger, E.A, Silverman, R.B, Poulos, T.L. | | Deposit date: | 2005-06-14 | | Release date: | 2005-12-06 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Exploring the Binding Conformations of Bulkier Dipeptide Amide Inhibitors in Constitutive Nitric Oxide Synthases.
Biochemistry, 44, 2005
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6O5I
 | | Menin in complex with MI-3454 | | Descriptor: | DIMETHYL SULFOXIDE, Menin, SULFATE ION, ... | | Authors: | Linhares, B.M, Klossowski, S, Cierpicki, T, Grembecka, J. | | Deposit date: | 2019-03-03 | | Release date: | 2020-01-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.24025619 Å) | | Cite: | Menin inhibitor MI-3454 induces remission in MLL1-rearranged and NPM1-mutated models of leukemia.
J.Clin.Invest., 130, 2020
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1ZZS
 | | Bovine eNOS N368D single mutant with L-N(omega)-Nitroarginine-(4R)-Amino-L-Proline Amide Bound | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, GLYCEROL, ... | | Authors: | Li, H, Flinspach, M.L, Igarashi, J, Jamal, J, Yang, W, Gomez-Vidal, J.A, Litzinger, E.A, Silverman, R.B, Poulos, T.L. | | Deposit date: | 2005-06-14 | | Release date: | 2005-12-06 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Exploring the Binding Conformations of Bulkier Dipeptide Amide Inhibitors in Constitutive Nitric Oxide Synthases.
Biochemistry, 44, 2005
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1ZZQ
 | | Rat nNOS D597N mutant with L-N(omega)-Nitroarginine-(4R)-amino-L-proline amide bound | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, D-MANNITOL, ... | | Authors: | Li, H, Flinspach, M.L, Igarashi, J, Jamal, J, Yang, W, Gomez-Vidal, J.A, Litzinger, E.A, Silverman, R.B, Poulos, T.L. | | Deposit date: | 2005-06-14 | | Release date: | 2005-12-06 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Exploring the Binding Conformations of Bulkier Dipeptide Amide Inhibitors in Constitutive Nitric Oxide Synthases.
Biochemistry, 44, 2005
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8JT6
 | | 5-HT1A-Gi in complex with compound (R)-IHCH-7179 | | Descriptor: | 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, CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Chen, Z, Xu, P, Huang, S, Xu, H.E, Wang, S. | | Deposit date: | 2023-06-21 | | Release date: | 2024-02-28 | | Last modified: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Flexible scaffold-based cheminformatics approach for polypharmacological drug design.
Cell, 2024
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4HGS
 | | Crystal structure of ck1gs with compound 13 | | Descriptor: | 2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Casein kinase I isoform gamma-3 | | Authors: | Huang, X. | | Deposit date: | 2012-10-08 | | Release date: | 2012-11-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of ck1gs with compound 13
Acs Med.Chem.Lett
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6QBY
 | | Crystal structure of VASH 2 in complex with SVBP | | Descriptor: | Small vasohibin-binding protein, Tubulinyl-Tyr carboxypeptidase 2 | | Authors: | Choi, S.R, Olieric, V, Steinmetz, M.O, Olieric, N. | | Deposit date: | 2018-12-24 | | Release date: | 2019-04-24 | | Last modified: | 2019-07-17 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structural basis of tubulin detyrosination by the vasohibin-SVBP enzyme complex.
Nat.Struct.Mol.Biol., 26, 2019
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7UZN
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BMT-206059 AKA 2-{(3M)-3-(1,4-DIMETHYL-1H-1,2,3-TRIAZOL-5-YL)-8-FLUORO-5-[(S)-(OXAN-4-YL)(PHENYL)METHYL]-5H-PYRIDO[3,2-b]INDOL-7-YL}PROPAN-2-OL, TRIPLY DEUTERATED ON THE 4-METHYL GROUP | | Descriptor: | 1,2-ETHANEDIOL, 2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol, Bromodomain-containing protein 4, ... | | Authors: | Sheriff, S. | | Deposit date: | 2022-05-09 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.685 Å) | | Cite: | Development of BET Inhibitors as Potential Treatments for Cancer: Optimization of Pharmacokinetic Properties.
Acs Med.Chem.Lett., 13, 2022
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6OIG
 | | Subunit joining exposes nascent pre-40S rRNA for processing and quality control | | Descriptor: | 25S ribosomal RNA, 5.8S ribosomal RNA, 5S ribosomal RNA, ... | | Authors: | Rai, J, Parker, M.D, Ghalei, H, Johnson, M.C, Karbstein, K, Stroupe, M.E. | | Deposit date: | 2019-04-09 | | Release date: | 2020-09-30 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | An open interface in the pre-80S ribosome coordinated by ribosome assembly factors Tsr1 and Dim1 enables temporal regulation of Fap7.
Rna, 27, 2021
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6DRR
 | | Crystal structure of Cj0485 dehydrogenase | | Descriptor: | 1,2-ETHANEDIOL, Short-chain dehydrogenase | | Authors: | Pluvinage, B, Boraston, A.B. | | Deposit date: | 2018-06-12 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.599 Å) | | Cite: | The gastrointestinal pathogen Campylobacter jejuni metabolizes sugars with potential help from commensal Bacteroides vulgatus.
Commun Biol, 3, 2020
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6DS1
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8GZ4
 | | Crystal structure of MPXV phosphatase | | Descriptor: | Dual specificity protein phosphatase H1, PHOSPHATE ION | | Authors: | Yang, H.T, Wang, W, Huang, H.J, Ji, X.Y. | | Deposit date: | 2022-09-25 | | Release date: | 2023-05-17 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.802 Å) | | Cite: | Crystal structure of monkeypox H1 phosphatase, an antiviral drug target.
Protein Cell, 14, 2023
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6TXZ
 | | FAB PART OF M6903 IN COMPLEX WITH HUMAN TIM3 | | Descriptor: | Fab H, Fab L, Hepatitis A virus cellular receptor 2 | | Authors: | Musil, D, Sood, V. | | Deposit date: | 2020-01-15 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.06 Å) | | Cite: | Identification and characterization of M6903, an antagonistic anti-TIM-3 monoclonal antibody.
Oncoimmunology, 9, 2020
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8JT8
 | | 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: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Flexible scaffold-based cheminformatics approach for polypharmacological drug design.
Cell, 2024
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8GUN
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