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4ID1
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BU of 4id1 by Molmil
HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor
Descriptor: (2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid, Gag-Pol polyprotein, SULFATE ION
Authors:Feng, L, Kvaratskhelia, M.
Deposit date:2012-12-11
Release date:2013-05-01
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Allosteric integrase inhibitor potency is determined through the inhibition of HIV-1 particle maturation.
Proc.Natl.Acad.Sci.USA, 110, 2013
3KG7
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BU of 3kg7 by Molmil
Dehydratase domain from CurH module of Curacin polyketide synthase
Descriptor: CurH
Authors:Akey, D.L, Smith, J.L.
Deposit date:2009-10-28
Release date:2010-01-19
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.77 Å)
Cite:Crystal Structures of Dehydratase Domains from the Curacin Polyketide Biosynthetic Pathway.
Structure, 18, 2010
5J3Z
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BU of 5j3z by Molmil
Crystal structure of m2hTDP2-CAT in complex with a small molecule inhibitor
Descriptor: 1,2-ETHANEDIOL, 2,4-dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile, ACETATE ION, ...
Authors:Hornyak, P, Pearl, L.H, Caldecott, K.W, Oliver, A.W.
Deposit date:2016-03-31
Release date:2016-05-04
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Mode of action of DNA-competitive small molecule inhibitors of tyrosyl DNA phosphodiesterase 2.
Biochem.J., 473, 2016
3L14
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BU of 3l14 by Molmil
Human Carbonic Anhydrase II complexed with Althiazide
Descriptor: 4-AMINO-6-CHLOROBENZENE-1,3-DISULFONAMIDE, Carbonic anhydrase 2, ZINC ION
Authors:Quirit, J.G, Robbins, A, Genis, C, Tu, C, Silverman, D.N, McKenna, R.
Deposit date:2009-12-10
Release date:2011-01-05
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.22 Å)
Cite:The Promiscuous Nature of Althiazide in Adducts with CA II and CA IX Mimic
To be Published
5J2R
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BU of 5j2r by Molmil
Solution structure of Ras Binding Domain (RBD) of B-Raf
Descriptor: N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine, Serine/threonine-protein kinase B-raf
Authors:Dutta, K, Vasquez-Del Carpio, R, Aggarwal, A.K, Reddy, E.P.
Deposit date:2016-03-29
Release date:2016-05-04
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:A Small Molecule RAS-Mimetic Disrupts RAS Association with Effector Proteins to Block Signaling.
Cell, 165, 2016
4IJW
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BU of 4ijw by Molmil
Crystal structure of 11b-HSD1 double mutant (L262R, F278E) in complex with 3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine
Descriptor: 3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Sheriff, S.
Deposit date:2012-12-23
Release date:2014-06-11
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Optimization of 1,2,4-Triazolopyridines as Inhibitors of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1).
ACS Med Chem Lett, 5, 2014
5J17
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BU of 5j17 by Molmil
Solution structure of Ras Binding Domain (RBD) of B-Raf
Descriptor: Serine/threonine-protein kinase B-raf
Authors:Dutta, K, Vasquez-Del Carpio, R, Aggarwal, A.K, Reddy, E.P.
Deposit date:2016-03-29
Release date:2016-10-05
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:A Small Molecule RAS-Mimetic Disrupts RAS Association with Effector Proteins to Block Signaling.
Cell, 165, 2016
5JOE
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BU of 5joe by Molmil
Crystal structure of I81 from titin
Descriptor: 1,2-ETHANEDIOL, ISOPROPYL ALCOHOL, Titin
Authors:Fleming, J, Zhou, T, Bogomolovas, J, Labeit, S, Mayans, O.
Deposit date:2016-05-02
Release date:2016-08-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:CARP interacts with titin at a unique helical N2A sequence and at the domain Ig81 to form a structured complex.
Febs Lett., 590, 2016
4IMJ
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BU of 4imj by Molmil
Novel Modifications on C-terminal Domain of RNA Polymerase II can Fine-tune the Phosphatase Activity of Ssu72
Descriptor: CG14216, CTD, PHOSPHATE ION, ...
Authors:Luo, Y, Yogesha, S.D, Zhang, Y.
Deposit date:2013-01-03
Release date:2013-08-07
Last modified:2013-10-23
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Novel Modifications on C-terminal Domain of RNA Polymerase II Can Fine-tune the Phosphatase Activity of Ssu72.
Acs Chem.Biol., 8, 2013
5JRS
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BU of 5jrs by Molmil
CRYSTAL STRUCTURE OF BRUTON AGAMMAGLOBULINEMIA TYROSINE KINASE COMPLEXED WITH 4-[2-FLUORO-3-(4-OXO -3,4-DIHYDROQUINAZOLIN-3-YL)PHENYL]-7-(2-HYDROXYPROPAN-2-Y L)-9H-CARBAZOLE-1-CARBOXAMIDE
Descriptor: 4-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide, Tyrosine-protein kinase BTK
Authors:Muckelbauer, J.K.
Deposit date:2016-05-06
Release date:2016-08-31
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Small Molecule Reversible Inhibitors of Bruton's Tyrosine Kinase (BTK): Structure-Activity Relationships Leading to the Identification of 7-(2-Hydroxypropan-2-yl)-4-[2-methyl-3-(4-oxo-3,4-dihydroquinazolin-3-yl)phenyl]-9H-carbazole-1-carboxamide (BMS-935177).
J.Med.Chem., 59, 2016
4IJU
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BU of 4iju by Molmil
Crystal structure of 11b-HSD1 double mutant (L262R, F278E) in complex with (1S,4S)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol
Descriptor: (1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol, CHLORIDE ION, Corticosteroid 11-beta-dehydrogenase isozyme 1, ...
Authors:Sheriff, S.
Deposit date:2012-12-23
Release date:2014-06-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Optimization of 1,2,4-Triazolopyridines as Inhibitors of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1).
ACS Med Chem Lett, 5, 2014
5K6V
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BU of 5k6v by Molmil
Sidekick-1 immunoglobulin domains 1-4, crystal form 2
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Protein sidekick-1, ...
Authors:Jin, X, Goodman, K.M, Mannepalli, S, Honig, B, Shapiro, L.
Deposit date:2016-05-25
Release date:2016-09-28
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (3.208 Å)
Cite:Molecular basis of sidekick-mediated cell-cell adhesion and specificity.
Elife, 5, 2016
5G5J
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BU of 5g5j by Molmil
Crystal structure of human CYP3A4 bound to metformin
Descriptor: CYTOCHROME P450 3A4, Metformin, PROTOPORPHYRIN IX CONTAINING FE
Authors:Sevrioukova, I.
Deposit date:2016-05-25
Release date:2017-06-07
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Heme Binding Biguanides Target Cytochrome P450-Dependent Cancer Cell Mitochondria.
Cell Chem Biol, 24, 2017
5KAX
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BU of 5kax by Molmil
The structure of CTR107 protein bound to RHODAMINE 6G
Descriptor: CTR107 protein, GLYCEROL, RHODAMINE 6G
Authors:Moreno, A, Wade, H.
Deposit date:2016-06-02
Release date:2016-08-24
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2 Å)
Cite:Solution Binding and Structural Analyses Reveal Potential Multidrug Resistance Functions for SAV2435 and CTR107 and Other GyrI-like Proteins.
Biochemistry, 55, 2016
3LC0
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BU of 3lc0 by Molmil
Histidyl-tRNA synthetase from Trypanosoma cruzi (Histidine complex)
Descriptor: HISTIDINE, Histidyl-tRNA synthetase
Authors:Merritt, E.A, Larson, E.T, Medical Structural Genomics of Pathogenic Protozoa (MSGPP)
Deposit date:2010-01-08
Release date:2010-01-19
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structures of Trypanosomal Histidyl-tRNA Synthetase Illuminate Differences between Eukaryotic and Prokaryotic Homologs.
J.Mol.Biol., 397, 2010
2C4V
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BU of 2c4v by Molmil
H. pylori type II DHQase in complex with citrate
Descriptor: 3-DEHYDROQUINATE DEHYDRATASE, CITRIC ACID
Authors:Robinson, D.A, Lapthorn, A.J.
Deposit date:2005-10-24
Release date:2006-02-22
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal Structures of Helicobacter Pylori Type II Dehydroquinase Inhibitor Complexes: New Directions for Inhibitor Design.
J.Med.Chem., 49, 2006
4IVD
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BU of 4ivd by Molmil
JAK1 kinase (JH1 domain) in complex with compound 34
Descriptor: 3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile, Tyrosine-protein kinase JAK1
Authors:Eigenbrot, C, Steffek, M.
Deposit date:2013-01-22
Release date:2013-05-22
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2.
J.Med.Chem., 56, 2013
5K5I
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BU of 5k5i by Molmil
Homo sapiens CCCTC-binding factor (CTCF) ZnF5-8 and DNA complex structure in space group P65
Descriptor: DNA (5'-D(*CP*CP*CP*TP*GP*CP*TP*GP*GP*CP*AP*CP*C)-3'), DNA (5'-D(*GP*TP*GP*CP*CP*AP*GP*CP*AP*GP*GP*GP*G)-3'), SULFATE ION, ...
Authors:Hashimoto, H, Cheng, X.
Deposit date:2016-05-23
Release date:2017-05-24
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Structural Basis for the Versatile and Methylation-Dependent Binding of CTCF to DNA.
Mol. Cell, 66, 2017
5KAW
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BU of 5kaw by Molmil
The structure of SAV2435 bound to TETRAPHENYLPHOSPHONIUM and RHODAMINE 6G
Descriptor: GLYCEROL, RHODAMINE 6G, SA2223 protein, ...
Authors:Moreno, A, Wade, H.
Deposit date:2016-06-02
Release date:2016-08-24
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Solution Binding and Structural Analyses Reveal Potential Multidrug Resistance Functions for SAV2435 and CTR107 and Other GyrI-like Proteins.
Biochemistry, 55, 2016
5KAU
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BU of 5kau by Molmil
The structure of SAV2435 bound to RHODAMINE 6G
Descriptor: GLYCEROL, RHODAMINE 6G, SA2223 protein
Authors:Moreno, A, Wade, H.
Deposit date:2016-06-02
Release date:2016-08-24
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Solution Binding and Structural Analyses Reveal Potential Multidrug Resistance Functions for SAV2435 and CTR107 and Other GyrI-like Proteins.
Biochemistry, 55, 2016
4IVA
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BU of 4iva by Molmil
JAK2 kinase (JH1 domain) in complex with the inhibitor TRANS-4-[(8AS)-2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(8AH)-YL]CYCLOHEXANECARBONITRILE
Descriptor: Tyrosine-protein kinase JAK2, trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile
Authors:Eigenbrot, C, Shia, S.
Deposit date:2013-01-22
Release date:2013-05-22
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2.
J.Med.Chem., 56, 2013
5K70
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BU of 5k70 by Molmil
Sidekick-2 immunoglobulin domains 1-4 H18R/N22S mutant
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, PHOSPHATE ION, ...
Authors:Goodman, K.M, Mannepalli, S, Honig, B, Shapiro, L.
Deposit date:2016-05-25
Release date:2016-09-28
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Molecular basis of sidekick-mediated cell-cell adhesion and specificity.
Elife, 5, 2016
5K3Q
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BU of 5k3q by Molmil
Rhesus macaques Trim5alpha Bbox2 domain
Descriptor: NITRATE ION, Tripartite motif-containing protein 5,Tripartite motif-containing protein 5, ZINC ION
Authors:Keown, J.K, Goldstone, D.C.
Deposit date:2016-05-19
Release date:2016-07-20
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of the Trim5 alpha Bbox2 domain from rhesus macaques describes a plastic oligomerisation interface.
J.Struct.Biol., 195, 2016
5K5L
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BU of 5k5l by Molmil
Homo sapiens CCCTC-binding factor (CTCF) ZnF6-8 and H19 sequence DNA complex structure
Descriptor: DNA (5'-D(*GP*TP*TP*GP*CP*CP*GP*CP*GP*TP*G)-3'), DNA (5'-D(P*AP*CP*GP*CP*GP*GP*CP*AP*AP*C)-3'), Transcriptional repressor CTCF, ...
Authors:Hashimoto, H, Cheng, X.
Deposit date:2016-05-23
Release date:2017-05-24
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3.125 Å)
Cite:Structural Basis for the Versatile and Methylation-Dependent Binding of CTCF to DNA.
Mol. Cell, 66, 2017
3LOK
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BU of 3lok by Molmil
Drug resistant cSrc kinase domain in complex with covalent inhibitor PD168393
Descriptor: N-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-ACRYLAMIDE, Proto-oncogene tyrosine-protein kinase Src
Authors:Gruetter, C, Rode, H.B, Rauh, D.
Deposit date:2010-02-04
Release date:2010-12-22
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Characterization of irreversible kinase inhibitors by directly detecting covalent bond formation: a tool for dissecting kinase drug resistance
Chembiochem, 11, 2010

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