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7KQO
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BU of 7kqo by Molmil
Crystal structure of SARS-CoV-2 NSP3 macrodomain (P43 crystal form)
分子名称: Non-structural protein 3
著者Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S.
登録日2020-11-17
公開日2020-12-09
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (0.85 Å)
主引用文献Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
3ID7
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BU of 3id7 by Molmil
Crystal structure of renal dipeptidase from Streptomyces coelicolor A3(2)
分子名称: CHLORIDE ION, Dipeptidase, ZINC ION
著者Fedorov, A.A, Fedorov, E.V, Cummings, J, Raushel, F.M, Almo, S.C.
登録日2009-07-20
公開日2010-01-12
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Structure, mechanism, and substrate profile for Sco3058: the closest bacterial homologue to human renal dipeptidase .
Biochemistry, 49, 2010
3K5X
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BU of 3k5x by Molmil
Crystal structure of dipeptidase from Streptomics coelicolor complexed with phosphinate pseudodipeptide L-Ala-D-Asp at 1.4A resolution.
分子名称: Dipeptidase, ZINC ION, phosphinate pseudodipeptide L-Ala-D-Asp
著者Fedorov, A.A, Fedorov, E.V, Cummings, J, Raushel, F.M, Almo, S.C.
登録日2009-10-08
公開日2010-01-12
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Structure, mechanism, and substrate profile for Sco3058: the closest bacterial homologue to human renal dipeptidase .
Biochemistry, 49, 2010
3HPA
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BU of 3hpa by Molmil
Crystal structure of an amidohydrolase gi:44264246 from an evironmental sample of sargasso sea
分子名称: AMIDOHYDROLASE, ZINC ION
著者Fedorov, A.A, Fedorov, E.V, Toro, R, Raushel, F.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC)
登録日2009-06-03
公開日2009-06-16
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献The hunt for 8-oxoguanine deaminase.
J.Am.Chem.Soc., 132, 2010
3ITC
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BU of 3itc by Molmil
Crystal structure of Sco3058 with bound citrate and glycerol
分子名称: CITRIC ACID, GLYCEROL, ZINC ION, ...
著者Nguyen, T.T, Cummings, J.A, Tsai, C.-L, Barondeau, D.P, Raushel, F.M.
登録日2009-08-28
公開日2010-02-02
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structure, mechanism, and substrate profile for Sco3058: the closest bacterial homologue to human renal dipeptidase
Biochemistry, 49, 2010
4M8T
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BU of 4m8t by Molmil
RSK2 T493M C-Terminal Kinase Domain in complex with 3-(3-(1H-pyrazol-4-yl)phenyl)-2-cyanoacrylamide
分子名称: (2E)-2-cyano-3-[3-(1H-pyrazol-4-yl)phenyl]prop-2-enamide, Ribosomal protein S6 kinase alpha-3, SODIUM ION
著者Miller, R.M, Taunton, J.
登録日2013-08-13
公開日2014-10-22
最終更新日2014-11-26
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Covalent docking of large libraries for the discovery of chemical probes.
Nat.Chem.Biol., 10, 2014
4NVK
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BU of 4nvk by Molmil
Predicting protein conformational response in prospective ligand discovery.
分子名称: Cytochrome c peroxidase, N~2~,N~2~-diethylquinazoline-2,4-diamine, PHOSPHATE ION, ...
著者Fischer, M, Fraser, J.S.
登録日2013-12-05
公開日2013-12-25
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
Nat Chem, 6, 2014
4NVG
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BU of 4nvg by Molmil
Predicting protein conformational response in prospective ligand discovery
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Cytochrome c peroxidase, PHOSPHATE ION, ...
著者Fischer, M, Fraser, J.S.
登録日2013-12-05
公開日2013-12-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.742 Å)
主引用文献Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
Nat Chem, 6, 2014
4NVJ
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BU of 4nvj by Molmil
Predicting protein conformational response in prospective ligand discovery.
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Fischer, M, Fraser, J.S.
登録日2013-12-05
公開日2013-12-25
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.813 Å)
主引用文献Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
Nat Chem, 6, 2014
4NVF
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BU of 4nvf by Molmil
Predicting protein conformational response in prospective ligand discovery
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE
著者Fischer, M, Fraser, J.S.
登録日2013-12-05
公開日2013-12-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
Nat Chem, 6, 2014
4NVB
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BU of 4nvb by Molmil
Predicting protein conformational response in prospective ligand discovery.
分子名称: 2-AMINO-5-METHYLTHIAZOLE, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE
著者Fischer, M, Fraser, J.S.
登録日2013-12-05
公開日2013-12-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
Nat Chem, 6, 2014
4NVM
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BU of 4nvm by Molmil
Predicting protein conformational response in prospective ligand discovery
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-(1H-benzimidazol-1-yl)propanamide, Cytochrome c peroxidase, ...
著者Fischer, M, Fraser, J.S.
登録日2013-12-05
公開日2013-12-25
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.51 Å)
主引用文献Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
Nat Chem, 6, 2014
4NVN
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BU of 4nvn by Molmil
Predicting protein conformational response in prospective ligand discovery
分子名称: 2,3-dihydrobenzo[h][1,6]naphthyridin-4(1H)-one, Cytochrome c peroxidase, PHOSPHATE ION, ...
著者Fischer, M, Fraser, J.S.
登録日2013-12-05
公開日2013-12-25
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
Nat Chem, 6, 2014
4NVE
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BU of 4nve by Molmil
Predicting protein conformational response in prospective ligand discovery
分子名称: BENZIMIDAZOLE, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE
著者Fischer, M, Fraser, J.S.
登録日2013-12-05
公開日2013-12-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
Nat Chem, 6, 2014
4NVO
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BU of 4nvo by Molmil
Predicting protein conformational response in prospective ligand discovery
分子名称: 3-(thiophen-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE
著者Fischer, M, Fraser, J.S.
登録日2013-12-05
公開日2013-12-25
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
Nat Chem, 6, 2014
4OQ7
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BU of 4oq7 by Molmil
Predicting protein conformational response in prospective ligand discovery.
分子名称: Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE
著者Fischer, M, Fraser, J.S.
登録日2014-02-07
公開日2014-02-26
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
Nat Chem, 6, 2014
4M51
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BU of 4m51 by Molmil
Crystal structure of amidohydrolase nis_0429 (ser145ala mutant) from nitratiruptor sp. sb155-2
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Amidohydrolase family protein, BENZOIC ACID, ...
著者Patskovsky, Y, Toro, R, Gobble, A, Raushel, F.M, Almo, S.C, Enzyme Function Initiative (EFI)
登録日2013-08-07
公開日2013-09-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.08 Å)
主引用文献Deamination of 6-aminodeoxyfutalosine in menaquinone biosynthesis by distantly related enzymes.
Biochemistry, 52, 2013
4LEN
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BU of 4len by Molmil
CTX-M-9 in complex with the broad spectrum inhibitor 3-(2- carboxyvinyl)benzo(b)thiophene-2-boronic acid
分子名称: (2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid, Beta-lactamase
著者Tondi, D.
登録日2013-06-26
公開日2014-06-18
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Targeting Class A and C Serine beta-Lactamases with a Broad-Spectrum Boronic Acid Derivative.
J.Med.Chem., 57, 2014
4NVD
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BU of 4nvd by Molmil
Predicting protein conformational response in prospective ligand discovery.
分子名称: Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, quinazolin-4-amine
著者Fischer, M, Fraser, J.S.
登録日2013-12-05
公開日2013-12-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
Nat Chem, 6, 2014
4NVC
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BU of 4nvc by Molmil
Predicting protein conformational response in prospective ligand discovery
分子名称: BENZAMIDINE, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE
著者Fischer, M, Fraser, J.S.
登録日2013-12-05
公開日2013-12-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
Nat Chem, 6, 2014
4NVI
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BU of 4nvi by Molmil
Predicting protein conformational response in prospective ligand discovery.
分子名称: 3-bromoquinolin-4-amine, Cytochrome c peroxidase, PHOSPHATE ION, ...
著者Fischer, M, Fraser, J.S.
登録日2013-12-05
公開日2013-12-25
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.51 Å)
主引用文献Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
Nat Chem, 6, 2014
4NVA
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BU of 4nva by Molmil
Predicting protein conformational response in prospective ligand discovery
分子名称: Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE
著者Fischer, M, Fraser, J.S.
登録日2013-12-05
公開日2013-12-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
Nat Chem, 6, 2014
4NVL
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BU of 4nvl by Molmil
Predicting protein conformational response in prospective ligand discovery.
分子名称: 1-(1H-benzimidazol-1-yl)propan-2-one, Cytochrome c peroxidase, PHOSPHATE ION, ...
著者Fischer, M, Fraser, J.S.
登録日2013-12-05
公開日2013-12-25
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.432 Å)
主引用文献Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
Nat Chem, 6, 2014
4NVH
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BU of 4nvh by Molmil
Predicting protein conformational response in prospective ligand discovery
分子名称: 3-nitroquinolin-4-amine, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE
著者Fischer, M, Fraser, J.S.
登録日2013-12-05
公開日2013-12-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.24 Å)
主引用文献Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
Nat Chem, 6, 2014
4JN0
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BU of 4jn0 by Molmil
Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde
分子名称: 1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE
著者Barelier, S, Fischer, M.
登録日2013-03-14
公開日2013-05-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.864 Å)
主引用文献Docking to a water-filled model binding site in Cytochrome c Peroxidase
To be published

222036

件を2024-07-03に公開中

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