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5H8J
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Crystal structure of Medicago truncatula N-carbamoylputrescine amidohydrolase (MtCPA) in complex with cadaverine
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ...
Authors:Sekula, B, Ruszkowski, M, Malinska, M, Dauter, Z.
Deposit date:2015-12-23
Release date:2016-04-20
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Structural Investigations of N-carbamoylputrescine Amidohydrolase from Medicago truncatula: Insights into the Ultimate Step of Putrescine Biosynthesis in Plants.
Front Plant Sci, 7, 2016
5LAL
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BU of 5lal by Molmil
Structure of Arabidopsis dirigent protein AtDIR6
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Dirigent protein 6, ...
Authors:Gasper, R, Kolesinski, P, Terlecka, B, Effenberger, I, Schaller, A, Hofmann, E.
Deposit date:2016-06-14
Release date:2016-11-09
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Dirigent Protein Mode of Action Revealed by the Crystal Structure of AtDIR6.
Plant Physiol., 172, 2016
5B8D
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Crystal structure of a low occupancy fragment candidate (N-(4-Methyl-1,3-thiazol-2-yl)propanamide) bound adjacent to the ubiquitin binding pocket of the HDAC6 zinc-finger domain
Descriptor: FORMIC ACID, Histone deacetylase 6, SODIUM ION, ...
Authors:Harding, R.J, Tempel, W, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, Ravichandran, M, Schapira, M, Bountra, C, Edwards, A.M, von Delft, F, Santhakumar, V, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
Deposit date:2016-06-14
Release date:2016-07-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin.
J. Med. Chem., 60, 2017
4B90
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BU of 4b90 by Molmil
Crystal structure of WT human CRMP-5
Descriptor: 1,2-ETHANEDIOL, DIHYDROPYRIMIDINASE-RELATED PROTEIN 5
Authors:Ponnusamy, R, Lohkamp, B.
Deposit date:2012-08-31
Release date:2013-02-13
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Insights Into the Oligomerization of Crmps: Crystal Structure of Human Collapsin Response Mediator Protein 5.
J.Neurochem., 125, 2013
4H1O
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BU of 4h1o by Molmil
Crystal structure of the tyrosine phosphatase SHP-2 with D61G mutation
Descriptor: 1,2-ETHANEDIOL, Tyrosine-protein phosphatase non-receptor type 11
Authors:Qiu, W, Lin, A, Hutchinson, A, Romanov, V, Ruzanov, M, Thompson, C, Lam, K, Kisselman, G, Battaile, K, Chirgadze, N.Y.
Deposit date:2012-09-11
Release date:2013-09-11
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of the tyrosine phosphatase SHP-2 with D61G mutation
To be Published
5H8L
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BU of 5h8l by Molmil
Crystal structure of Medicago truncatula N-carbamoylputrescine amidohydrolase (MtCPA) C158S mutant in complex with putrescine
Descriptor: 1,2-ETHANEDIOL, 1,4-DIAMINOBUTANE, DI(HYDROXYETHYL)ETHER, ...
Authors:Sekula, B, Ruszkowski, M, Malinska, M, Dauter, Z.
Deposit date:2015-12-23
Release date:2016-04-20
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Structural Investigations of N-carbamoylputrescine Amidohydrolase from Medicago truncatula: Insights into the Ultimate Step of Putrescine Biosynthesis in Plants.
Front Plant Sci, 7, 2016
7AKM
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BU of 7akm by Molmil
Crystal structure of CHK1 kinase domain in complex with ATPyS
Descriptor: 1,2-ETHANEDIOL, CITRIC ACID, MAGNESIUM ION, ...
Authors:Day, M, Oliver, A.W, Pearl, L.H.
Deposit date:2020-10-01
Release date:2021-04-14
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Structural basis for recruitment of the CHK1 DNA damage kinase by the CLASPIN scaffold protein.
Structure, 29, 2021
5AAE
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BU of 5aae by Molmil
Aurora A kinase bound to an imidazopyridine inhibitor (14d)
Descriptor: 3-((4-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)-1H-pyrazol-1-yl)methyl)-5-methylisoxazole, AURORA KINASE A
Authors:McIntyre, P.J, Bayliss, R.
Deposit date:2015-07-24
Release date:2015-09-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3.11 Å)
Cite:7-(Pyrazol-4-Yl)-3H-Imidazo[4,5-B]Pyridine-Based Derivatives for Kinase Inhibition: Co-Crystallisation Studies with Aurora-A Reveal Distinct Differences in the Orientation of the Pyrazole N1-Substituent.
Bioorg.Med.Chem.Lett., 25, 2015
6BUT
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BU of 6but by Molmil
Solution structure of full-length apo mammalian calmodulin bound to the IQ motif of the human voltage-gated sodium channel NaV1.2
Descriptor: Calmodulin-1, Sodium channel protein type 2 subunit alpha
Authors:Mahling, R, Kilpatrick, A.M, Shea, M.A.
Deposit date:2017-12-11
Release date:2019-06-19
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:Na V 1.2 EFL domain allosterically enhances Ca 2+ binding to sites I and II of WT and pathogenic calmodulin mutants bound to the channel CTD.
Structure, 2021
1IWD
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BU of 1iwd by Molmil
Proposed Amino Acid Sequence and the 1.63 Angstrom X-ray Crystal Structure of a Plant Cysteine Protease Ervatamin B: Insight into the Structural Basis of its Stability and Substrate Specificity.
Descriptor: ERVATAMIN B, THIOSULFATE
Authors:Chakrabarti, C, Biswas, S, Dattagupta, J.K.
Deposit date:2002-05-02
Release date:2003-05-06
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Proposed amino acid sequence and the 1.63 A X-ray crystal structure of a plant cysteine protease, ervatamin B: Some insights into the structural basis of its stability and substrate specificity
Proteins, 51, 2003
5ANS
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BU of 5ans by Molmil
Potent and selective inhibitors of MTH1 probe its role in cancer cell survival
Descriptor: 1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE
Authors:Kettle, J.G, Alwan, H, Bista, M, Breed, J, Kack, H, Eckersley, K, Foote, K.M, Fillery, S, Goodwin, L, Jones, D, Lau, A, Nissink, J.W.M, Read, J, Scott, J, Taylor, B, Walker, G, Wissler, L.
Deposit date:2015-09-08
Release date:2016-03-02
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival.
J.Med.Chem., 59, 2016
1IYL
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BU of 1iyl by Molmil
Crystal Structure of Candida albicans N-myristoyltransferase with Non-peptidic Inhibitor
Descriptor: (1-METHYL-1H-IMIDAZOL-2-YL)-(3-METHYL-4-{3-[(PYRIDIN-3-YLMETHYL)-AMINO]-PROPOXY}-BENZOFURAN-2-YL)-METHANONE, Myristoyl-CoA:Protein N-Myristoyltransferase
Authors:Sogabe, S, Fukami, T.A, Morikami, K, Shiratori, Y, Aoki, Y, D'Arcy, A, Winkler, F.K, Banner, D.W, Ohtsuka, T.
Deposit date:2002-08-29
Release date:2002-12-30
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Crystal Structures of Candida albicans N-Myristoyltransferase with Two Distinct Inhibitors
CHEM.BIOL., 9, 2002
5M2B
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BU of 5m2b by Molmil
Yeast 20S proteasome with human beta5i (1-138) and human beta6 (97-111; 118-133) in complex with thiazole based inhibitor Ro19
Descriptor: (2~{S})-2-cyclohexyl-4-oxidanylidene-4-[[7-(4-phenyl-1,3-thiazol-2-yl)quinolin-2-yl]amino]butanoic acid, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Groll, M.
Deposit date:2016-10-12
Release date:2017-01-25
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural Elucidation of a Nonpeptidic Inhibitor Specific for the Human Immunoproteasome.
Chembiochem, 18, 2017
5W5V
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BU of 5w5v by Molmil
TBK1 co-crystal structure with amlexanox
Descriptor: 2-amino-7-(1-methylethyl)-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid, Serine/threonine-protein kinase TBK1
Authors:Beyett, T.S, Tesmer, J.J.G.
Deposit date:2017-06-15
Release date:2018-06-27
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (3.645 Å)
Cite:Carboxylic Acid Derivatives of Amlexanox Display Enhanced Potency toward TBK1 and IKKepsilonand Reveal Mechanisms for Selective Inhibition.
Mol. Pharmacol., 94, 2018
5KZC
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BU of 5kzc by Molmil
Crystal structure of an HIV-1 gp120 engineered outer domain with a Man9 glycan at position N276, in complex with broadly neutralizing antibody VRC01
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Engineered outer domain of gp120, VRC01 Fab heavy chain, ...
Authors:Julien, J.-P, Jardine, J.G, Diwanji, D, Schief, W.R, Wilson, I.A.
Deposit date:2016-07-24
Release date:2016-08-10
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Minimally Mutated HIV-1 Broadly Neutralizing Antibodies to Guide Reductionist Vaccine Design.
Plos Pathog., 12, 2016
5BX3
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BU of 5bx3 by Molmil
Crystal structure of Thermoanaerobacterium xylanolyticum GH116 beta-glucosidase with deoxynojirimycin
Descriptor: 1,2-ETHANEDIOL, 1-DEOXYNOJIRIMYCIN, CALCIUM ION, ...
Authors:Charoenwattanasatien, R, Pengthaisong, S, Sansenya, S, Mutoh, R, Tankrathok, A, Tanaka, H, Kurisu, G, Ketudat Cairns, J.R.
Deposit date:2015-06-08
Release date:2016-05-18
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Bacterial beta-Glucosidase Reveals the Structural and Functional Basis of Genetic Defects in Human Glucocerebrosidase 2 (GBA2)
Acs Chem.Biol., 11, 2016
7B36
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BU of 7b36 by Molmil
MST4 in complex with compound G-5555
Descriptor: 1,2-ETHANEDIOL, 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, CHLORIDE ION, ...
Authors:Tesch, R, Rak, M, Joerger, A.C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-11-28
Release date:2020-12-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.10681081 Å)
Cite:Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors.
J.Med.Chem., 64, 2021
4GRU
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BU of 4gru by Molmil
crystallographic and biological characterization of N- and C- terminus mutants of human MIF
Descriptor: 1,4-DIETHYLENE DIOXIDE, CHLORIDE ION, Macrophage migration inhibitory factor, ...
Authors:Fan, C, Lolis, E.
Deposit date:2012-08-26
Release date:2013-09-25
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:crystallographic and biological characterization of N- and C- terminus mutants of human MIF
To be Published
7TI9
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BU of 7ti9 by Molmil
Crystal structure of the ubiquitin-like domain 1 (Ubl1) of Nsp3 from SARS-CoV-2, form 2
Descriptor: CHLORIDE ION, GLYCEROL, Papain-like protease nsp3
Authors:Stogios, P.J, Skarina, T, Di Leo, R, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2022-01-13
Release date:2022-01-26
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Crystal structure of the ubiquitin-like domain 1 (Ubl1) of Nsp3 from SARS-CoV-2, form 2
To Be Published
5H9V
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BU of 5h9v by Molmil
Crystal structure of Regnase PIN domain, form I
Descriptor: Ribonuclease ZC3H12A, SODIUM ION
Authors:Yokogawa, M, Tsushima, T, Adachi, W, Noda, N.N, Inagaki, F.
Deposit date:2015-12-29
Release date:2016-03-16
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structural basis for the regulation of enzymatic activity of Regnase-1 by domain-domain interactions
Sci Rep, 6, 2016
6GDZ
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BU of 6gdz by Molmil
exendin-4 based dual GLP-1/glucagon receptor agonist
Descriptor: (2~{S})-2-[[(4~{S})-4-(hexadecanoylamino)-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid, Exendin-4
Authors:Evers, A, Kurz, M.
Deposit date:2018-04-25
Release date:2018-06-20
Last modified:2025-04-09
Method:SOLUTION NMR
Cite:Dual Glucagon-like Peptide 1 (GLP-1)/Glucagon Receptor Agonists Specifically Optimized for Multidose Formulations.
J. Med. Chem., 61, 2018
2VKI
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BU of 2vki by Molmil
Structure of the PDK1 PH domain K465E mutant
Descriptor: 3-PHOPSHOINOSITIDE DEPENDENT PROTEIN KINASE 1, GLYCEROL, SULFATE ION
Authors:Komander, D, Bayascas, J.R, Deak, M, Alessi, D.R, van Aalten, D.M.F.
Deposit date:2007-12-19
Release date:2008-05-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Mutation of the Pdk1 Ph Domain Inhibits Protein Kinase B/Akt, Leading to Small Size and Insulin Resistance.
Mol.Cell.Biol., 28, 2008
5T52
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BU of 5t52 by Molmil
LECTIN FROM BAUHINIA FORFICATA IN COMPLEX WITH GALNAC
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-alpha-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-galactopyranose, ...
Authors:Lubkowski, J, Wlodawer, A.
Deposit date:2016-08-30
Release date:2016-12-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural analysis and unique molecular recognition properties of a Bauhinia forficata lectin that inhibits cancer cell growth.
FEBS J., 284, 2017
4ZT5
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BU of 4zt5 by Molmil
Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor (2S)-N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine (Chem 1655)
Descriptor: (2S)-N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Koh, C.-Y, Hol, W.G.J.
Deposit date:2015-05-14
Release date:2016-05-04
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:5-Fluoroimidazo[4,5-b]pyridine Is a Privileged Fragment That Conveys Bioavailability to Potent Trypanosomal Methionyl-tRNA Synthetase Inhibitors.
Acs Infect Dis., 2, 2016
7B10
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BU of 7b10 by Molmil
Crystal structure of MLLT1 YEATS domain T1 mutant in complex with benzimidazole-amide based compound 1
Descriptor: 1,2-ETHANEDIOL, 3-iodanyl-4-methyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide, IODIDE ION, ...
Authors:Chaikuad, A, Ni, X, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-11-23
Release date:2021-02-17
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Structure and Inhibitor Binding Characterization of Oncogenic MLLT1 Mutants.
Acs Chem.Biol., 16, 2021

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