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4DX0
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BU of 4dx0 by Molmil
Structure of the 14-3-3/PMA2 complex stabilized by a pyrazole derivative
Descriptor: 14-3-3-like protein E, 4-[(4R)-4-(4-nitrophenyl)-6-oxidanylidene-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid, N.plumbaginifolia H+-translocating ATPase mRNA
Authors:Richter, A, Rose, R, Hedberg, C, Waldmann, H, Ottmann, C.
Deposit date:2012-02-27
Release date:2012-05-30
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:An Optimised Small-Molecule Stabiliser of the 14-3-3-PMA2 Protein-Protein Interaction.
Chemistry, 18, 2012
4RVT
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BU of 4rvt by Molmil
MAP4K4 in complex with a pyridin-2(1H)-one derivative
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-hexanoyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2(1H)-one, Mitogen-activated protein kinase kinase kinase kinase 4
Authors:Richters, A, Becker, C, Kleine, S, Rauh, D.
Deposit date:2014-11-27
Release date:2015-05-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Neuritogenic Militarinone-Inspired 4-Hydroxypyridones Target the Stress Pathway Kinase MAP4K4.
Angew.Chem.Int.Ed.Engl., 54, 2015
4O2P
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BU of 4o2p by Molmil
Kinase domain of cSrc in complex with a substituted pyrazolopyrimidine
Descriptor: 1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Proto-oncogene tyrosine-protein kinase Src
Authors:Richters, A, Rauh, D.
Deposit date:2013-12-17
Release date:2015-03-04
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Combining X-ray Crystallography and Molecular Modeling toward the Optimization of Pyrazolo[3,4-d]pyrimidines as Potent c-Src Inhibitors Active in Vivo against Neuroblastoma.
J.Med.Chem., 58, 2015
4FIC
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BU of 4fic by Molmil
Kinase domain of cSrc in complex with a hinge region-binding fragment
Descriptor: 6-phenyl[1,2,4]triazolo[1,5-a]pyrazin-2-amine, Proto-oncogene tyrosine-protein kinase Src
Authors:Richters, A, Rauh, D.
Deposit date:2012-06-08
Release date:2013-04-10
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:De novo design of protein kinase inhibitors by in silico identification of hinge region-binding fragments.
Acs Chem.Biol., 8, 2013
4L8M
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BU of 4l8m by Molmil
Human p38 MAP kinase in complex with a Dibenzoxepinone
Descriptor: Mitogen-activated protein kinase 14, N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide, octyl beta-D-glucopyranoside
Authors:Richters, A, Mayer-Wrangowski, S.C, Gruetter, C, Rauh, D.
Deposit date:2013-06-17
Release date:2013-10-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Metabolically Stable Dibenzo[b,e]oxepin-11(6H)-ones as Highly Selective p38 MAP Kinase Inhibitors: Optimizing Anti-Cytokine Activity in Human Whole Blood.
J.Med.Chem., 56, 2013
3TZ7
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BU of 3tz7 by Molmil
Kinase domain of cSrc in complex with RL103
Descriptor: N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-4-(dimethylamino)butanamide, Proto-oncogene tyrosine-protein kinase Src
Authors:Gruetter, C, Richters, A, Rauh, D.
Deposit date:2011-09-27
Release date:2012-10-10
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Overcoming Gatekeeper Mutations in cSrc and Abl by Hybrid Compound Design
To be Published
3TZ9
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BU of 3tz9 by Molmil
Kinase domain of cSrc in complex with RL130
Descriptor: 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-[4-(quinazolin-4-ylamino)phenyl]urea, Proto-oncogene tyrosine-protein kinase Src
Authors:Gruetter, C, Richters, A, Rauh, D.
Deposit date:2011-09-27
Release date:2012-10-10
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Overcoming Gatekeeper Mutations in cSrc and Abl by Hybrid Compound Design
To be Published
3TZ8
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BU of 3tz8 by Molmil
Kinase domain of cSrc in complex with RL104
Descriptor: N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-3-(4-methylpiperazin-1-yl)propanamide, Proto-oncogene tyrosine-protein kinase Src
Authors:Gruetter, C, Richters, A, Rauh, D.
Deposit date:2011-09-27
Release date:2012-10-10
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Overcoming Gatekeeper Mutations in cSrc and Abl by Hybrid Compound Design
To be Published
5D12
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BU of 5d12 by Molmil
Kinase domain of cSrc in complex with RL40
Descriptor: N-[2-phenyl-4-(1H-pyrazol-3-ylamino)quinazolin-7-yl]prop-2-enamide, Proto-oncogene tyrosine-protein kinase Src
Authors:Becker, C, Richters, A, Engel, J, Rauh, D.
Deposit date:2015-08-03
Release date:2015-09-09
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (3 Å)
Cite:Targeting Drug Resistance in EGFR with Covalent Inhibitors: A Structure-Based Design Approach.
J.Med.Chem., 58, 2015
6HFW
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BU of 6hfw by Molmil
Mycobacterium tuberculosis DprE1 in complex with CMP1
Descriptor: 8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one, Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Chung, C.
Deposit date:2018-08-21
Release date:2018-09-19
Method:X-RAY DIFFRACTION (2.47 Å)
Cite:Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1.
Sci Rep, 8, 2018
6HFV
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BU of 6hfv by Molmil
Mycobacterium tuberculosis DprE1 in complex with CMP2
Descriptor: 8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one, Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Chung, C.
Deposit date:2018-08-21
Release date:2018-09-19
Last modified:2019-08-21
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1.
Sci Rep, 8, 2018
6HF0
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BU of 6hf0 by Molmil
M. tuberculosis DprE1 covalently bound to a nitrobenzoxacinone.
Descriptor: 2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one, Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE
Authors:Futterer, K, Batt, S.M, Besra, G.S.
Deposit date:2018-08-21
Release date:2018-08-29
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.384 Å)
Cite:Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1.
Sci Rep, 8, 2018
6HF3
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BU of 6hf3 by Molmil
M tuberculosis DprE1 in complex with a covalently bound nitrobenzothiazinone
Descriptor: 2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form, Decaprenylphosphoryl-beta-D-ribose oxidase, ...
Authors:Futterer, K, Batt, S.M, Besra, G.S.
Deposit date:2018-08-21
Release date:2018-08-29
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1.
Sci Rep, 8, 2018
6HEZ
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BU of 6hez by Molmil
M tuberculosis DprE1 in complex with BTZ043
Descriptor: 8-(hydroxyamino)-2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one, Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Futterer, K, Batt, S.M, Besra, G.S.
Deposit date:2018-08-21
Release date:2018-08-29
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1.
Sci Rep, 8, 2018
3UVR
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BU of 3uvr by Molmil
Human p38 MAP Kinase in Complex with KM064
Descriptor: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}urea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside
Authors:Richters, A, Mayer-Wrangowski, S.C, Gruetter, C, Rauh, D.
Deposit date:2011-11-30
Release date:2012-12-19
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:

6XKQ
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BU of 6xkq by Molmil
Crystal structure of SARS-CoV-2 receptor binding domain in complex with neutralizing antibody CV07-250
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CV07-250 Heavy Chain, CV07-250 Light Chain, ...
Authors:Yuan, M, Liu, H, Zhu, X, Wu, N.C, Wilson, I.A.
Deposit date:2020-06-26
Release date:2020-10-14
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:A Therapeutic Non-self-reactive SARS-CoV-2 Antibody Protects from Lung Pathology in a COVID-19 Hamster Model.
Cell, 183, 2020
6XKP
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BU of 6xkp by Molmil
Crystal structure of SARS-CoV-2 receptor binding domain in complex with neutralizing antibody CV07-270
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CV07-270 Heavy Chain, CV07-270 Light Chain, ...
Authors:Liu, H, Yuan, M, Zhu, X, Wu, N.C, Wilson, I.A.
Deposit date:2020-06-26
Release date:2020-10-14
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.72 Å)
Cite:A Therapeutic Non-self-reactive SARS-CoV-2 Antibody Protects from Lung Pathology in a COVID-19 Hamster Model.
Cell, 183, 2020
7AH3
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BU of 7ah3 by Molmil
Kinase domain of cSrc in complex with a pyrazolopyrimidine
Descriptor: 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Dello Iacono, L, Kleinboelting, S, Fallacara, A.L, Rauh, D.
Deposit date:2020-09-24
Release date:2021-10-06
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Insights into the binding of pyrazolopyrimidines to Src kinase
To Be Published
5N47
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BU of 5n47 by Molmil
Structure of Anticalin N7E in complex with the three-domain fragment Fn7B8 of human oncofetal fibronectin
Descriptor: Fibronectin, Neutrophil gelatinase-associated lipocalin
Authors:Schiefner, A, Skerra, A.
Deposit date:2017-02-10
Release date:2018-02-14
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (3 Å)
Cite:Anticalins Reveal High Plasticity in the Mode of Complex Formation with a Common Tumor Antigen.
Structure, 26, 2018
5N48
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BU of 5n48 by Molmil
Structure of Anticalin N9B in complex with extra-domain B of human oncofetal fibronectin
Descriptor: Fibronectin, Neutrophil gelatinase-associated lipocalin
Authors:Schiefner, A, Skerra, A.
Deposit date:2017-02-10
Release date:2018-02-14
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Anticalins Reveal High Plasticity in the Mode of Complex Formation with a Common Tumor Antigen.
Structure, 26, 2018
4E7W
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BU of 4e7w by Molmil
Structure of GSK3 from Ustilago maydis
Descriptor: Glycogen Synthase Kinase 3
Authors:Gruetter, C, Rauh, D.
Deposit date:2012-03-19
Release date:2012-05-16
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Targeting GSK3 from Ustilago maydis: Type-II Kinase Inhibitors as Potential Antifungals.
Acs Chem.Biol., 7, 2012
5D10
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BU of 5d10 by Molmil
Kinase domain of cSrc in complex with RL236
Descriptor: N-[4-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide, Proto-oncogene tyrosine-protein kinase Src
Authors:Becker, C, Mayer-Wrangowski, S.C, Julian, E, Rauh, D.
Deposit date:2015-08-03
Release date:2015-09-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Targeting Drug Resistance in EGFR with Covalent Inhibitors: A Structure-Based Design Approach.
J.Med.Chem., 58, 2015
5D11
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BU of 5d11 by Molmil
Kinase domain of cSrc in complex with RL235
Descriptor: GLYCEROL, N-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide, Proto-oncogene tyrosine-protein kinase Src
Authors:Becker, C, Gruetter, C, Engel, J, Rauh, D.
Deposit date:2015-08-03
Release date:2015-09-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Targeting Drug Resistance in EGFR with Covalent Inhibitors: A Structure-Based Design Approach.
J.Med.Chem., 58, 2015
8G0E
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BU of 8g0e by Molmil
Cryo-EM structure of TBAJ-876-bound Mycobacterium smegmatis ATP synthase rotational state 3
Descriptor: (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2,3,6-trimethoxypyridin-4-yl)butan-2-ol, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase epsilon chain, ...
Authors:Courbon, G.M, Rubinstein, J.L.
Deposit date:2023-01-31
Release date:2023-02-15
Last modified:2023-08-09
Method:ELECTRON MICROSCOPY (2.6 Å)
Cite:Mechanism of mycobacterial ATP synthase inhibition by squaramides and second generation diarylquinolines.
Embo J., 42, 2023
8G09
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BU of 8g09 by Molmil
Cryo-EM structure of SQ31f-bound Mycobacterium smegmatis ATP synthase rotational state 2 (backbone model)
Descriptor: 3-[4-(morpholin-4-yl)phenyl]-4-{[(pyridin-2-yl)methyl]amino}cyclobut-3-ene-1,2-dione, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase epsilon chain, ...
Authors:Courbon, G.M, Rubinstein, J.L.
Deposit date:2023-01-31
Release date:2023-02-15
Last modified:2023-08-09
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Mechanism of mycobacterial ATP synthase inhibition by squaramides and second generation diarylquinolines.
Embo J., 42, 2023

 

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