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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
6NOS
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BU of 6nos by Molmil
PD-L1 IgV domain V76T with fragment
Descriptor: 1-[5-(3,5-dichlorophenyl)furan-2-yl]-N-methylmethanamine, Programmed cell death 1 ligand 1
Authors:Zhao, B, Perry, E.
Deposit date:2019-01-16
Release date:2019-02-20
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.701 Å)
Cite: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
Descriptor: Programmed cell death 1 ligand 1, SULFATE ION
Authors:Zhao, B, Perry, E.
Deposit date:2019-01-17
Release date:2019-02-20
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.27 Å)
Cite: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
Descriptor: Programmed cell death 1 ligand 1, macrocyclic peptide
Authors:Zhao, B, Perry, E.
Deposit date:2019-01-15
Release date:2019-02-20
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Fragment-based screening of programmed death ligand 1 (PD-L1).
Bioorg. Med. Chem. Lett., 29, 2019
6NOJ
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BU of 6noj by Molmil
PD-L1 IgV domain V76T with fragment
Descriptor: Programmed cell death 1 ligand 1, methyl 3-amino-4-(2-fluorophenyl)-1H-pyrrole-2-carboxylate
Authors:Zhao, B, Perry, E.
Deposit date:2019-01-16
Release date:2019-02-20
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Fragment-based screening of programmed death ligand 1 (PD-L1).
Bioorg. Med. Chem. Lett., 29, 2019
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
1AU3
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BU of 1au3 by Molmil
CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PYRROLIDINONE INHIBITOR
Descriptor: 1-[N[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL-4-[[N/N-[(PHENYLMETHOXY)CARBONYL]-/NL-LEUCYL]AMINO]-3-PYRROLIDINONE/N, 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 (2.5 Å)
Cite:Conformationally constrained 1,3-diamino ketones: a series of potent inhibitors of the cysteine protease cathepsin K.
J.Med.Chem., 41, 1998
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
1AU4
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BU of 1au4 by Molmil
CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PYRROLIDINONE INHIBITOR
Descriptor: 4-[[N-[(PHENYLMETHOXY)CARBONYL]-/NL/N-LEUCYL]AMINO]-1[(2S)-2-[[[4-(PYRIDINYLMETHOXY)CARBONYL]AMINO]-4-METHYLPENT/NYL]-3-PYRROLIDINONE/N, 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 (2.3 Å)
Cite:Conformationally constrained 1,3-diamino ketones: a series of potent inhibitors of the cysteine protease cathepsin K.
J.Med.Chem., 41, 1998
8TL8
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BU of 8tl8 by Molmil
Structure of Orthoreovirus RNA Chaperone SigmaNS R6A mutant in complex with bile acid
Descriptor: GLYCOCHOLIC ACID, Protein sigma-NS
Authors:Prasad, B.V.V, Zhao, B, Hu, L, Neetu, N.
Deposit date:2023-07-26
Release date:2024-03-06
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (3.2 Å)
Cite: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
Descriptor: GLYCOCHOLIC ACID, Protein sigma-NS
Authors:Prasad, B.V.V, Zhao, B, Hu, L.
Deposit date:2023-07-26
Release date:2024-03-06
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (3.16 Å)
Cite: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
Descriptor: Protein sigma-NS
Authors:Prasad, B.V.V, Zhao, B, Hu, L.
Deposit date:2023-07-25
Release date:2024-03-06
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure of orthoreovirus RNA chaperone sigma NS, a component of viral replication factories.
Nat Commun, 15, 2024
6XJD
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BU of 6xjd by Molmil
Two mouse cGAS catalytic domain binding to human assembled nucleosome
Descriptor: Cyclic GMP-AMP synthase, DNA (145-MER), Histone H2A type 1, ...
Authors:Xu, P, Li, P, Zhao, B.
Deposit date:2020-06-23
Release date:2020-09-16
Last modified:2024-03-06
Method:ELECTRON MICROSCOPY (6.8 Å)
Cite:The molecular basis of tight nuclear tethering and inactivation of cGAS.
Nature, 587, 2020
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
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
3PDF
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BU of 3pdf by Molmil
Discovery of Novel Cyanamide-Based Inhibitors of Cathepsin C
Descriptor: 2,5-dibromo-N-{(3R,5S)-1-[(Z)-iminomethyl]-5-methylpyrrolidin-3-yl}benzenesulfonamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Zhao, B, Laine, D.
Deposit date:2010-10-22
Release date:2011-10-26
Last modified:2023-07-26
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of novel cyanamide-based inhibitors of cathepsin C.
Acs Med.Chem.Lett., 2, 2011
5IF4
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BU of 5if4 by Molmil
Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) inhibitors using Structure-Based Design
Descriptor: 4-{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-6-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Zhao, B.
Deposit date:2016-02-25
Release date:2017-01-18
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.392 Å)
Cite:Discovery and biological characterization of potent myeloid cell leukemia-1 inhibitors.
FEBS Lett., 591, 2017
5IEZ
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BU of 5iez by Molmil
Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) inhibitors using Structure-Based Design
Descriptor: 3-({6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl}amino)benzoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Zhao, B.
Deposit date:2016-02-25
Release date:2017-01-18
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery and biological characterization of potent myeloid cell leukemia-1 inhibitors.
FEBS Lett., 591, 2017
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
6UIK
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BU of 6uik by Molmil
Discovery of fragment-inspired heterocyclic benzenesulfonmides as inhibitors of the WDR5-MYC interaction
Descriptor: 5-bromo-3-chloro-N-(1-cyclopentyl-1H-imidazol-4-yl)-2-hydroxybenzene-1-sulfonamide, WD repeat domanin 5
Authors:Zhao, B.
Deposit date:2019-10-01
Release date:2020-04-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.6 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
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
6UIF
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BU of 6uif by Molmil
Discovery of fragment-inspired heterocyclic benzenesulfonmides as inhibitors of the WDR5-MYC interaction
Descriptor: 4-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-1-cyclopentyl-N-methyl-1H-imidazole-2-carboxamide, WD repeat domain 5
Authors:Zhao, B.
Deposit date:2019-09-30
Release date:2020-04-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.603 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
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

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