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PDB: 164 results
1NVQ
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BU of 1nvq by Molmil
The Complex Structure Of Checkpoint Kinase Chk1/UCN-01
Descriptor: 7-HYDROXYSTAUROSPORINE, Peptide ASVSA, SULFATE ION, ...
Authors:Zhao, B, Bower, M.J, McDevitt, P.J, Zhao, H, Davis, S.T, Johanson, K.O, Green, S.M, Concha, N.O, Zhou, B.B.
Deposit date:2003-02-04
Release date:2003-04-08
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural Basis for Chk1 Inhibition by UCN-01
J.Biol.Chem., 277, 2002
1NVR
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BU of 1nvr by Molmil
The Complex Structure Of Checkpoint Kinase Chk1/Staurosporine
Descriptor: Peptide ASVSA, STAUROSPORINE, SULFATE ION, ...
Authors:Zhao, B, Bower, M.J, McDevitt, P.J, Zhao, H, Davis, S.T, Johanson, K.O, Green, S.M, Concha, N.O, Zhou, B.B.
Deposit date:2003-02-04
Release date:2003-04-08
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural Basis for Chk1 Inhibition by UCN-01
J.Biol.Chem., 277, 2002
1NVS
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BU of 1nvs by Molmil
The Complex Structure Of Checkpoint Kinase Chk1/SB218078
Descriptor: Peptide ASVSA, REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCINE-1,3(2H)-DIONE, SULFATE ION, ...
Authors:Zhao, B, Bower, M.J, McDevitt, P.J, Zhao, H, Davis, S.T, Johanson, K.O, Green, S.M, Concha, N.O, Zhou, B.B.
Deposit date:2003-02-04
Release date:2003-04-08
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural Basis for Chk1 Inhibition by UCN-01
J.Biol.Chem., 277, 2002
7KPT
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BU of 7kpt by Molmil
Crystal structure of CtdE in complex with FAD and substrate 4
Descriptor: (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, ...
Authors:Zhao, B, Hu, L.
Deposit date:2020-11-12
Release date:2021-06-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.91 Å)
Cite: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
Descriptor: FAD-dependent monooxygenase CtdE, FLAVIN-ADENINE DINUCLEOTIDE
Authors:Zhao, B, Hu, L.
Deposit date:2020-11-12
Release date:2021-06-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural basis of the stereoselective formation of the spirooxindole ring in the biosynthesis of citrinadins.
Nat Commun, 12, 2021
5JEL
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BU of 5jel by Molmil
Phosphorylated TRIF in complex with IRF-3
Descriptor: Interferon regulatory factor 3, Phosphorylated TRIF peptide
Authors:Zhao, B, Li, P.
Deposit date:2016-04-18
Release date:2016-06-15
Last modified:2016-06-29
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural basis for concerted recruitment and activation of IRF-3 by innate immune adaptor proteins.
Proc.Natl.Acad.Sci.USA, 113, 2016
5JEO
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BU of 5jeo by Molmil
Phosphorylated Rotavirus NSP1 in complex with IRF-3
Descriptor: Interferon regulatory factor 3, PHOSPHATE ION, Rotavirus NSP1 peptide
Authors:Zhao, B, Li, P.
Deposit date:2016-04-18
Release date:2016-06-15
Last modified:2016-06-29
Method:X-RAY DIFFRACTION (1.719 Å)
Cite:Structural basis for concerted recruitment and activation of IRF-3 by innate immune adaptor proteins.
Proc.Natl.Acad.Sci.USA, 113, 2016
6WJQ
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BU of 6wjq by Molmil
Crystal structure of WDR5 in complex with the WIN peptide of PDPK1
Descriptor: 3-phosphoinositide-dependent protein kinase 1, WD repeat-containing protein 5
Authors:Zhao, B, Fesik, S.
Deposit date:2020-04-14
Release date:2021-01-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.71 Å)
Cite:Crystal structure of WDR5 in complex with the WIN peptide of PDPK1
Cell Rep, 2021
2D09
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BU of 2d09 by Molmil
A Role for Active Site Water Molecules and Hydroxyl Groups of Substrate for Oxygen Activation in Cytochrome P450 158A2
Descriptor: FLAVIOLIN, OXYGEN MOLECULE, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Zhao, B, Waterman, M.R.
Deposit date:2005-07-30
Release date:2005-10-25
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Role of active site water molecules and substrate hydroxyl groups in oxygen activation by cytochrome P450 158A2: a new mechanism of proton transfer
J.Biol.Chem., 280, 2005
6U5M
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BU of 6u5m by Molmil
Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
Descriptor: 5-bromo-2-hydroxy-N-[3-(methylsulfonyl)-5-(pentafluoro-lambda~6~-sulfanyl)phenyl]benzene-1-sulfonamide, WD repeat-containing protein 5
Authors:Zhao, B, Wang, F.
Deposit date:2019-08-28
Release date:2019-12-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction.
J.Med.Chem., 62, 2019
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
Descriptor: (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
Authors:Zhao, B.
Deposit date:2022-03-14
Release date:2022-05-04
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.808 Å)
Cite:Discovery of Potent Orally Bioavailable WD Repeat Domain 5 (WDR5) Inhibitors Using a Pharmacophore-Based Optimization.
J.Med.Chem., 65, 2022
6U80
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BU of 6u80 by Molmil
Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
Descriptor: 5-bromo-N-(4-hydroxy[1,1'-biphenyl]-3-yl)-2-methoxybenzene-1-sulfonamide, WD repeat-containing protein 5
Authors:Zhao, B, Wang, F.
Deposit date:2019-09-04
Release date:2019-12-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction.
J.Med.Chem., 62, 2019
6V7O
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BU of 6v7o by Molmil
Structural Elucidation of Peptide Binding to KLHL-12, a Substrate Specific Adapter Protein in a Cul3-Ring E3 Ligase Complex
Descriptor: Dvl3-peptide, Kelch-like protein 12
Authors:Zhao, B.
Deposit date:2019-12-09
Release date:2020-02-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural Elucidation of Peptide Binding to KLHL-12, a Substrate Specific Adapter Protein in a Cul3-Ring E3 Ligase Complex.
Biochemistry, 59, 2020
8UJY
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BU of 8ujy by Molmil
Crystal structure of human WD repeat-containing protein 5 in complex with 4-(3,5-dimethoxybenzyl)-9-(4-fluoro-2-methylphenyl)-7-((2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl)methyl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one (compound 8)
Descriptor: (9P)-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-7-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-3,4-dihydro-1,4-benzoxazepin-5(2H)-one, WD repeat-containing protein 5
Authors:Zhao, B, Amporndanai, K, Fesik, S.W.
Deposit date:2023-10-11
Release date:2023-12-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Structure-Based Discovery of Potent, Orally Bioavailable Benzoxazepinone-Based WD Repeat Domain 5 Inhibitors.
J.Med.Chem., 66, 2023
6UCS
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BU of 6ucs by Molmil
Discovery and Structure-Based optimization of potent and selective WDR5 inhibitors containing a dihydroisoquinolinone bicyclic core
Descriptor: 2-amino-3-{[(5P)-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-1-methyl-1H-imidazol-3-ium, WD repeat-containing protein 5
Authors:Zhao, B.
Deposit date:2019-09-17
Release date:2020-01-01
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery and Structure-Based Optimization of Potent and Selective WD Repeat Domain 5 (WDR5) Inhibitors Containing a Dihydroisoquinolinone Bicyclic Core.
J.Med.Chem., 63, 2020
6U5Y
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BU of 6u5y by Molmil
Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
Descriptor: 3-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-5-(1-cyanocyclobutyl)-2-hydroxy-N-methylbenzamide, WD repeat-containing protein 5
Authors:Zhao, B, Wang, F.
Deposit date:2019-08-28
Release date:2019-12-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.532 Å)
Cite:Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction.
J.Med.Chem., 62, 2019
6U6W
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BU of 6u6w by Molmil
Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
Descriptor: 5-bromo-N-(5-chloro-2-hydroxyphenyl)-2-methoxybenzene-1-sulfonamide, WD repeat-containing protein 5
Authors:Zhao, B, Wang, F.
Deposit date:2019-08-30
Release date:2019-12-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction.
J.Med.Chem., 62, 2019
6UJ4
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BU of 6uj4 by Molmil
Discovery of fragment-inspired heterocyclic benzenesulfonmides as inhibitors of the WDR5-MYC interaction
Descriptor: 5-bromo-3-chloro-N-(1-cyclopentyl-2-methyl-1H-imidazol-4-yl)-2-hydroxybenzene-1-sulfonamide, WD repeat domain 5
Authors:Zhao, B.
Deposit date:2019-10-02
Release date:2020-04-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J.Med.Chem., 63, 2020
6U8L
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BU of 6u8l by Molmil
Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
Descriptor: 3-{[(5-bromo-2-hydroxyphenyl)sulfonyl]amino}-5-cyclopropyl-6-fluoro-2-hydroxybenzoic acid, N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]isoquinolin-1-amine, WD repeat-containing protein 5
Authors:Zhao, B, Wang, F.
Deposit date:2019-09-05
Release date:2019-12-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction.
J.Med.Chem., 62, 2019
1AYW
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BU of 1ayw by Molmil
CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT BENZYLOXYBENZOYLCARBOHYDRAZIDE INHIBITOR
Descriptor: 1-(N-BENZYLOXYCARBONYL-L-LEUCINYL)-5-(3-BENZYLOXY BENZOYL)CARBOHYDRAZIDE, CATHEPSIN K
Authors:Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S.
Deposit date:1997-11-10
Release date:1998-11-25
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Design of potent and selective human cathepsin K inhibitors that span the active site.
Proc.Natl.Acad.Sci.USA, 94, 1997
1AYV
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BU of 1ayv by Molmil
CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT THIAZOLHYDRAZIDE INHIBITOR
Descriptor: CATHEPSIN K, N-[2-[1-(N-BENZYLOXYCARBONYLAMINO)-3-METHYLBUTYL]THIAZOL-4-YLCARBONYL]-N'-(BENZYLOXYCARBONYL-L-LEUCINYL)HYDRAZIDE
Authors:Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S.
Deposit date:1997-11-10
Release date:1998-11-25
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Design of potent and selective human cathepsin K inhibitors that span the active site.
Proc.Natl.Acad.Sci.USA, 94, 1997
1AYU
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BU of 1ayu by Molmil
CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT SYMMETRIC BISCARBOHYDRAZIDE INHIBITOR
Descriptor: 1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCINYL)CARBOHYDRAZIDE, CATHEPSIN K
Authors:Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S.
Deposit date:1997-11-10
Release date:1998-11-25
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Design of potent and selective human cathepsin K inhibitors that span the active site.
Proc.Natl.Acad.Sci.USA, 94, 1997
1ATK
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BU of 1atk by Molmil
CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH THE COVALENT INHIBITOR E-64
Descriptor: CATHEPSIN K, N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE
Authors:Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S.
Deposit date:1996-12-19
Release date:1998-02-04
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of human osteoclast cathepsin K complex with E-64.
Nat.Struct.Biol., 4, 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
Descriptor: 1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]AMINO]-2-PROPANONE, CATHEPSIN K
Authors:Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S.
Deposit date:1997-09-09
Release date:1998-10-14
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure and Design of Potent and Selective Cathepsin K Inhibitors
J.Am.Chem.Soc., 119, 1997
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
Descriptor: 1-[[(4-PHENOXYPHENYL)SULFONYL]AMINO]-3-[[N/N-(4-PYRIDINYLCARBONYL)-L-LEUCYL]AMINO]-2-PROPANOL, CATHEPSIN K
Authors:Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S.
Deposit date:1997-09-10
Release date:1998-10-14
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure and Design of Potent and Selective Cathepsin K Inhibitors
J.Am.Chem.Soc., 119, 1997

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