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1AU2
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BU of 1au2 by Molmil
CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PROPANONE INHIBITOR
分子名称: 1-[[(4-PHENOXYPHENYL)SULFONYL]AMINO]-3-[[N/N-(4-PYRIDINYLCARBONYL)-L-LEUCYL]AMINO]-2-PROPANOL, CATHEPSIN K
著者Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S.
登録日1997-09-10
公開日1998-10-14
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structure and Design of Potent and Selective Cathepsin K Inhibitors
J.Am.Chem.Soc., 119, 1997
1AU0
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BU of 1au0 by Molmil
CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT SYMMETRIC DIACYLAMINOMETHYL KETONE INHIBITOR
分子名称: 1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]AMINO]-2-PROPANONE, CATHEPSIN K
著者Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S.
登録日1997-09-09
公開日1998-10-14
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structure and Design of Potent and Selective Cathepsin K Inhibitors
J.Am.Chem.Soc., 119, 1997
7UAS
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BU of 7uas by Molmil
Discovery of Potent Orally Bioavailable WD Repeat Domain 5 (WDR5) Inhibitors Using a Pharmacophore-Based Optimization
分子名称: (5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one, WD repeat-containing protein 5
著者Zhao, B.
登録日2022-03-14
公開日2022-05-04
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.808 Å)
主引用文献Discovery of Potent Orally Bioavailable WD Repeat Domain 5 (WDR5) Inhibitors Using a Pharmacophore-Based Optimization.
J.Med.Chem., 65, 2022
3HDN
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BU of 3hdn by Molmil
Crystal structure of serum and glucocorticoid-regulated kinase 1 in complex with compound 2
分子名称: Serine/threonine-protein kinase Sgk1, [4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid
著者Zhao, B, Hammond, M.
登録日2009-05-07
公開日2009-06-30
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Design and synthesis of orally bioavailable serum and glucocorticoid-regulated kinase 1 (SGK1) inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
3HDM
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BU of 3hdm by Molmil
Crystal structure of serum and glucocorticoid-regulated kinase 1 in complex with compound 1
分子名称: 4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid, Serine/threonine-protein kinase Sgk1
著者Zhao, B, Hammond, M.
登録日2009-05-07
公開日2009-06-30
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Design and synthesis of orally bioavailable serum and glucocorticoid-regulated kinase 1 (SGK1) inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
4OEL
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BU of 4oel by Molmil
Crystal structure of Cathepsin C in complex with dipeptide substrates
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Dipeptidyl peptidase 1 Heavy chain, ...
著者Zhao, B, Smallwood, A, Concha, N.
登録日2014-01-13
公開日2015-03-25
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献The amino-acid substituents of dipeptide substrates of cathepsin C can determine the rate-limiting steps of catalysis.
Biochemistry, 51, 2012
4OEM
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BU of 4oem by Molmil
Crystal structure of Cathepsin C in complex with dipeptide substrates
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ...
著者Zhao, B, Smallwood, A, Concha, N.
登録日2014-01-13
公開日2015-03-25
最終更新日2025-05-21
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献The amino-acid substituents of dipeptide substrates of cathepsin C can determine the rate-limiting steps of catalysis.
Biochemistry, 51, 2012
3HA8
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BU of 3ha8 by Molmil
THE COMPLEX STRUCTURE OF THE MAP KINASE P38/Compound 14b
分子名称: Mitogen-activated protein kinase 14, N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide
著者Zhao, B, Clark, M.A.
登録日2009-05-01
公開日2009-08-04
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Design, synthesis and selection of DNA-encoded small-molecule libraries.
Nat.Chem.Biol., 5, 2009
3HA6
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BU of 3ha6 by Molmil
Crystal structure of aurora A in complex with TPX2 and compound 10
分子名称: N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine, Serine/threonine-protein kinase 6, Targeting protein for Xklp2
著者Zhao, B, Clark, M.A.
登録日2009-05-01
公開日2009-08-04
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.36 Å)
主引用文献Design, synthesis and selection of DNA-encoded small-molecule libraries.
Nat.Chem.Biol., 5, 2009
7KPT
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BU of 7kpt by Molmil
Crystal structure of CtdE in complex with FAD and substrate 4
分子名称: (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, ...
著者Zhao, B, Hu, L.
登録日2020-11-12
公開日2021-06-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献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
分子名称: FAD-dependent monooxygenase CtdE, FLAVIN-ADENINE DINUCLEOTIDE
著者Zhao, B, Hu, L.
登録日2020-11-12
公開日2021-06-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural basis of the stereoselective formation of the spirooxindole ring in the biosynthesis of citrinadins.
Nat Commun, 12, 2021
8TL8
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BU of 8tl8 by Molmil
Structure of Orthoreovirus RNA Chaperone SigmaNS R6A mutant in complex with bile acid
分子名称: GLYCOCHOLIC ACID, Protein sigma-NS
著者Prasad, B.V.V, Zhao, B, Hu, L, Neetu, N.
登録日2023-07-26
公開日2024-03-06
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Structure of orthoreovirus RNA chaperone sigma NS, a component of viral replication factories.
Nat Commun, 15, 2024
8TKA
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BU of 8tka by Molmil
Structure of Orthoreovirus RNA Chaperone SigmaNS R6A mutant
分子名称: Protein sigma-NS
著者Prasad, B.V.V, Zhao, B, Hu, L.
登録日2023-07-25
公開日2024-03-06
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Structure of orthoreovirus RNA chaperone sigma NS, a component of viral replication factories.
Nat Commun, 15, 2024
8TL1
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BU of 8tl1 by Molmil
Structure of Orthoreovirus RNA Chaperone SigmaNS N17
分子名称: GLYCOCHOLIC ACID, Protein sigma-NS
著者Prasad, B.V.V, Zhao, B, Hu, L.
登録日2023-07-26
公開日2024-03-06
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (3.16 Å)
主引用文献Structure of orthoreovirus RNA chaperone sigma NS, a component of viral replication factories.
Nat Commun, 15, 2024
6NE5
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BU of 6ne5 by Molmil
Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors that Demonstrate in vivo Activity in Mouse Xenograft Models of Human Cancer
分子名称: 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-methyl-1H-indole-5-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Zhao, B.
登録日2018-12-17
公開日2019-04-17
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer.
J.Med.Chem., 62, 2019
6O8C
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BU of 6o8c by Molmil
Crystal structure of STING CTT in complex with TBK1
分子名称: N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide, Serine/threonine-protein kinase TBK1, Stimulator of interferon genes protein
著者Li, P, Zhao, B, Du, F.
登録日2019-03-09
公開日2019-05-22
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (3.17 Å)
主引用文献A conserved PLPLRT/SD motif of STING mediates the recruitment and activation of TBK1.
Nature, 569, 2019
5FDO
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BU of 5fdo by Molmil
Mcl-1 complexed with small molecule inhibitor
分子名称: 3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Zhao, B.
登録日2015-12-16
公開日2016-03-02
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods.
J.Med.Chem., 59, 2016
5FC4
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BU of 5fc4 by Molmil
Mcl-1 complexed with small molecule inhibitor
分子名称: 2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol, 6-chloranyl-~{N}-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Zhao, B.
登録日2015-12-14
公開日2016-03-02
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods.
J.Med.Chem., 59, 2016
5FDR
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BU of 5fdr by Molmil
Mcl-1 complexed with small molecule inhibitor
分子名称: 5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Zhao, B.
登録日2015-12-16
公開日2016-03-02
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods.
J.Med.Chem., 59, 2016
6NOS
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BU of 6nos by Molmil
PD-L1 IgV domain V76T with fragment
分子名称: 1-[5-(3,5-dichlorophenyl)furan-2-yl]-N-methylmethanamine, Programmed cell death 1 ligand 1
著者Zhao, B, Perry, E.
登録日2019-01-16
公開日2019-02-20
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.701 Å)
主引用文献Fragment-based screening of programmed death ligand 1 (PD-L1).
Bioorg. Med. Chem. Lett., 29, 2019
6NP9
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BU of 6np9 by Molmil
PD-L1 IgV domain V76T with fragment
分子名称: Programmed cell death 1 ligand 1, SULFATE ION
著者Zhao, B, Perry, E.
登録日2019-01-17
公開日2019-02-20
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Fragment-based screening of programmed death ligand 1 (PD-L1).
Bioorg. Med. Chem. Lett., 29, 2019
6BW8
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BU of 6bw8 by Molmil
Mcl-1 complexed with small molecules
分子名称: 7-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-3-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Zhao, B.
登録日2017-12-14
公開日2018-01-31
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design.
J. Med. Chem., 61, 2018
6NOJ
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BU of 6noj by Molmil
PD-L1 IgV domain V76T with fragment
分子名称: Programmed cell death 1 ligand 1, methyl 3-amino-4-(2-fluorophenyl)-1H-pyrrole-2-carboxylate
著者Zhao, B, Perry, E.
登録日2019-01-16
公開日2019-02-20
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.33 Å)
主引用文献Fragment-based screening of programmed death ligand 1 (PD-L1).
Bioorg. Med. Chem. Lett., 29, 2019
6NNV
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BU of 6nnv by Molmil
PD-L1 IgV domain complex with macro-cyclic peptide
分子名称: Programmed cell death 1 ligand 1, macrocyclic peptide
著者Zhao, B, Perry, E.
登録日2019-01-15
公開日2019-02-20
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Fragment-based screening of programmed death ligand 1 (PD-L1).
Bioorg. Med. Chem. Lett., 29, 2019
6BW2
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Mcl-1 complexed with small molecules
分子名称: 3-({11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}methyl)benzoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Zhao, B.
登録日2017-12-14
公開日2018-01-31
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design.
J. Med. Chem., 61, 2018

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