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7MD0
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BU of 7md0 by Molmil
Crystal structure of Staphylococcus aureus cystathionine gamma lyase holoenzyme in the presence of NL1F3
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Bifunctional cystathionine gamma-lyase/homocysteine desulfhydrase, GLYCEROL, ...
Authors:Nuthanakanti, A, Serganov, A, Kaushik, A.
Deposit date:2021-04-02
Release date:2021-06-23
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance.
Science, 372, 2021
7MCL
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BU of 7mcl by Molmil
Crystal structure of Staphylococcus aureus Cystathionine gamma-lyase, PLP bound
Descriptor: Bifunctional cystathionine gamma-lyase/homocysteine desulfhydrase, GLYCEROL, PYRIDOXAL-5'-PHOSPHATE, ...
Authors:Nuthanakanti, A, Serganov, A, Kaushik, A.
Deposit date:2021-04-02
Release date:2021-06-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance.
Science, 372, 2021
7MCY
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BU of 7mcy by Molmil
Crystal structure of Staphylococcus aureus Cystathionine gamma lyase, Holoenzyme with bound NL3
Descriptor: 3-{[6-(7-chloro-1-benzothiophen-2-yl)-1H-indol-1-yl]methyl}-1H-pyrazole-5-carboxylic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Bifunctional cystathionine gamma-lyase/homocysteine desulfhydrase, ...
Authors:Nuthanakanti, A, Serganov, A, Kaushik, A.
Deposit date:2021-04-02
Release date:2021-06-23
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance.
Science, 372, 2021
7MCU
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BU of 7mcu by Molmil
Crystal structure of Staphylococcus aureus Cystathionine gamma lyase, Holoenzyme with bound NL2
Descriptor: 5-[(6-bromo-1H-indol-1-yl)methyl]-2-methylfuran-3-carboxylic acid, Bifunctional cystathionine gamma-lyase/homocysteine desulfhydrase, CITRATE ANION, ...
Authors:Nuthanakanti, A, Serganov, A, Kaushik, A.
Deposit date:2021-04-02
Release date:2021-06-23
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance.
Science, 372, 2021
7MD8
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BU of 7md8 by Molmil
Crystal structure of Staphylococcus aureus cystathionine gamma lyase holoenzyme Y103N mutant co-crystallized with NL2
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Bifunctional cystathionine gamma-lyase/homocysteine desulfhydrase, GLYCEROL, ...
Authors:Nuthanakanti, A, Serganov, A, Kaushik, A.
Deposit date:2021-04-03
Release date:2021-06-23
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance.
Science, 372, 2021
7MDA
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BU of 7mda by Molmil
Crystal structure of Staphylococcus aureus cystathionine gamma lyase holoenzyme Y103A mutant co-crystallized with NL1
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Bifunctional cystathionine gamma-lyase/homocysteine desulfhydrase, N-[(6-bromo-1H-indol-1-yl)acetyl]glycine, ...
Authors:Nuthanakanti, A, Serganov, A, Kaushik, A.
Deposit date:2021-04-03
Release date:2021-06-23
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance.
Science, 372, 2021
6XDB
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BU of 6xdb by Molmil
Crystal structure of IRE1a in complex with G-6904
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-amino-N-(6-chloro-2-fluoro-3-{[(2-fluorophenyl)sulfonyl]amino}phenyl)-6-(1,3-dimethyl-1H-pyrazol-4-yl)quinazoline-8-carboxamide, Serine/threonine-protein kinase/endoribonuclease IRE1
Authors:Wallweber, H.A, Weiru, W.
Deposit date:2020-06-10
Release date:2021-04-21
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity.
Acs Med.Chem.Lett., 11, 2020
6XDF
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BU of 6xdf by Molmil
Crystal structure of IRE1a in complex with G-4100
Descriptor: 4-amino-N-(6-chloro-2-fluoro-3-{[(pyrrolidin-1-yl)sulfonyl]amino}phenyl)quinazoline-8-carboxamide, SODIUM ION, Serine/threonine-protein kinase/endoribonuclease IRE1
Authors:Steinbacher, S, Wang, W.
Deposit date:2020-06-10
Release date:2021-04-21
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.54 Å)
Cite:Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity.
Acs Med.Chem.Lett., 11, 2020
6XDD
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BU of 6xdd by Molmil
Crystal structure of IRE1 in complex with G-3053
Descriptor: 4-[(trans-4-aminocyclohexyl)amino]-N-(6-chloro-3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)thieno[3,2-d]pyrimidine-7-carboxamide, Serine/threonine-protein kinase/endoribonuclease IRE1
Authors:Ackerly-Wallweber, H, Wang, W.
Deposit date:2020-06-10
Release date:2021-04-21
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity.
Acs Med.Chem.Lett., 11, 2020
5JNA
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BU of 5jna by Molmil
Crystal structure for the complex of human carbonic anhydrase IV and topiramate
Descriptor: ACETATE ION, Carbonic anhydrase 4, GLYCEROL, ...
Authors:Chen, Z, Waheed, A, Di Cera, E, Sly, W.S.
Deposit date:2016-04-29
Release date:2017-05-03
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Intrinsic thermodynamics of high affinity inhibitor binding to recombinant human carbonic anhydrase IV.
Eur. Biophys. J., 47, 2018
7PP9
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BU of 7pp9 by Molmil
Three dimensional structure of human carbonic anhydrase XII in complex with sulfonamide
Descriptor: Carbonic anhydrase 12, ZINC ION, methyl 2-chloranyl-4-cyclohexylsulfanyl-5-sulfamoyl-benzoate
Authors:Leitans, J, Tars, K, Dvinskis, E.
Deposit date:2021-09-13
Release date:2022-09-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates as High Affinity and Selective Inhibitors of Carbonic Anhydrase IX.
Int J Mol Sci, 23, 2021
5KU6
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BU of 5ku6 by Molmil
Crystal structure for the complex of human carbonic anhydrase IV and methazolamide
Descriptor: ACETATE ION, Carbonic anhydrase 4, GLYCEROL, ...
Authors:Chen, Z, Waheed, A, Di Cera, E, Sly, W.S.
Deposit date:2016-07-12
Release date:2017-07-26
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Intrinsic thermodynamics of high affinity inhibitor binding to recombinant human carbonic anhydrase IV.
Eur. Biophys. J., 47, 2018
5I3E
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BU of 5i3e by Molmil
Crystal structure of putative Putative deoxyribonuclease-2 from Burkholderia thailandensis, E264
Descriptor: 1,2-ETHANEDIOL, Putative deoxyribonuclease-2
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2016-02-10
Release date:2017-02-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure of acid deoxyribonuclease.
Nucleic Acids Res., 45, 2017
5UNB
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BU of 5unb by Molmil
Crystal structure of putative Putative deoxyribonuclease-2 from Burkholderia thailandensis in complex with copper
Descriptor: 1,2-ETHANEDIOL, COPPER (II) ION, Putative deoxyribonuclease-2
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2017-01-30
Release date:2017-02-15
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structure of acid deoxyribonuclease.
Nucleic Acids Res., 45, 2017
5HMH
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BU of 5hmh by Molmil
HDM2 in complex with a 3,3-Disubstituted Piperidine
Descriptor: 4-[2-(4-{[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]carbonyl}piperazin-1-yl)phenoxy]butanoic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION
Authors:Scapin, G.
Deposit date:2016-01-16
Release date:2016-04-06
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors.
Acs Med.Chem.Lett., 7, 2016
5HMK
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BU of 5hmk by Molmil
HDM2 in complex with a 3,3-Disubstituted Piperidine
Descriptor: E3 ubiquitin-protein ligase Mdm2, {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-3-yl]methanone
Authors:Scapin, G.
Deposit date:2016-01-16
Release date:2016-04-06
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors.
Acs Med.Chem.Lett., 7, 2016
5HMI
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BU of 5hmi by Molmil
HDM2 in complex with a 3,3-Disubstituted Piperidine
Descriptor: E3 ubiquitin-protein ligase Mdm2, SULFATE ION, {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]methanone
Authors:Scapin, G.
Deposit date:2016-01-16
Release date:2016-04-06
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors.
Acs Med.Chem.Lett., 7, 2016
7ZLW
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BU of 7zlw by Molmil
NME1 in complex with ADP
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Nucleoside diphosphate kinase A
Authors:Garcia-Saez, I, Iuso, D, Khochbin, S, Petosa, C.
Deposit date:2022-04-15
Release date:2023-08-09
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Nucleoside diphosphate kinases 1 and 2 regulate a protective liver response to a high-fat diet.
Sci Adv, 9, 2023
7ZL8
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BU of 7zl8 by Molmil
NME1 in complex with succinyl-CoA
Descriptor: Nucleoside diphosphate kinase A, SUCCINYL-COENZYME A
Authors:Garcia-Saez, I, Iuso, D, Khochbin, S, Petosa, C.
Deposit date:2022-04-14
Release date:2023-08-09
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Nucleoside diphosphate kinases 1 and 2 regulate a protective liver response to a high-fat diet.
Sci Adv, 9, 2023
7ZTK
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BU of 7ztk by Molmil
NME1 in complex with CoA
Descriptor: COENZYME A, Nucleoside diphosphate kinase A
Authors:Garcia-Saez, I, Iuso, D, Khochbin, S, Petosa, C.
Deposit date:2022-05-10
Release date:2023-08-09
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Nucleoside diphosphate kinases 1 and 2 regulate a protective liver response to a high-fat diet.
Sci Adv, 9, 2023
7QGY
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BU of 7qgy by Molmil
Human carbonic anhydrase II in complex with 3-((5-(ethoxycarbonyl)-4-methylthiazol-2-yl)(4-sulfamoylphenyl)amino)propanoic acid
Descriptor: 3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoic acid, Carbonic anhydrase 2, ZINC ION
Authors:Paketuryte-Latve, V, Smirnov, A, Manakova, E, Grazulis, S.
Deposit date:2021-12-10
Release date:2022-05-04
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Beta and Gamma Amino Acid-Substituted Benzenesulfonamides as Inhibitors of Human Carbonic Anhydrases.
Pharmaceuticals, 15, 2022
7QGX
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BU of 7qgx by Molmil
Human carbonic anhydrase II in complex with 3-((5-chloro-4-(4-chlorophenyl)thiazol-2-yl)(4-sulfamoylphenyl)amino)propanoic acid
Descriptor: 3-[[5-chloranyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(4-sulfamoylphenyl)amino]propanoic acid, Carbonic anhydrase 2, MALONATE ION, ...
Authors:Paketuryte-Latve, V, Smirnov, A, Manakova, E, Grazulis, S.
Deposit date:2021-12-10
Release date:2022-05-04
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.19 Å)
Cite:Beta and Gamma Amino Acid-Substituted Benzenesulfonamides as Inhibitors of Human Carbonic Anhydrases.
Pharmaceuticals, 15, 2022
7QGZ
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BU of 7qgz by Molmil
Human carbonic anhydrase II in complex with Methyl 3-((4-methylthiazol-2-yl)(4-sulfamoylphenyl)amino)propanoate
Descriptor: Carbonic anhydrase 2, ZINC ION, methyl 3-[(4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoate
Authors:Paketuryte-Latve, V, Smirnov, A, Manakova, E, Grazulis, S.
Deposit date:2021-12-10
Release date:2022-05-04
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:Beta and Gamma Amino Acid-Substituted Benzenesulfonamides as Inhibitors of Human Carbonic Anhydrases.
Pharmaceuticals, 15, 2022
5ENZ
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BU of 5enz by Molmil
S. aureus MnaA-UDP co-structure
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, SULFATE ION, TETRAETHYLENE GLYCOL, ...
Authors:Fischmann, T.O.
Deposit date:2015-11-09
Release date:2016-04-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Chemical Genetic Analysis and Functional Characterization of Staphylococcal Wall Teichoic Acid 2-Epimerases Reveals Unconventional Antibiotic Drug Targets.
Plos Pathog., 12, 2016
5F89
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BU of 5f89 by Molmil
Structure of the Unliganded Fab from HIV-1 Neutralising Antibody CAP248-2B that Binds to the gp120 C-terminus - gp41 Interface
Descriptor: CAP248-2B Heavy Chain, CAP248-2B Light Chain
Authors:Wibmer, C.K, Gorman, J, Kwong, P.D.
Deposit date:2015-12-09
Release date:2016-12-21
Last modified:2017-03-29
Method:X-RAY DIFFRACTION (2.7842 Å)
Cite:Structure and Recognition of a Novel HIV-1 gp120-gp41 Interface Antibody that Caused MPER Exposure through Viral Escape.
PLoS Pathog., 13, 2017

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