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6EO9
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BU of 6eo9 by Molmil
Crystal structure of thrombin in complex with a novel glucose-conjugated potent inhibitor
Descriptor: DIMETHYL SULFOXIDE, Hirudin variant-2, N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-{3-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]propoxy}phenyl)-1-(propan-2-yl)piperidine-4-carboxamide, ...
Authors:Belviso, B.D, Caliandro, R, Aresta, B.M, De Candia, M, Altomare, C.D.
Deposit date:2017-10-09
Release date:2017-12-13
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:How a beta-D-glucoside side chain enhances binding affinity to thrombin of inhibitors bearing 2-chlorothiophene as P1 moiety: crystallography, fragment deconstruction study, and evaluation of antithrombotic properties.
J. Med. Chem., 57, 2014
1TP8
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BU of 1tp8 by Molmil
CRYSTAL STRUCTURE OF A GALACTOSE SPECIFIC LECTIN FROM ARTOCARPUS HIRSUTA IN COMPLEX WITH METHYL-a-D-GALACTOSE
Descriptor: AGGLUTININ ALPHA CHAIN, AGGLUTININ BETA CHAIN, methyl alpha-D-galactopyranoside
Authors:Rao, K.N, Suresh, C.G, Katre, U.V, Gaikwad, S.M, Khan, M.I.
Deposit date:2004-06-16
Release date:2004-08-03
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (3 Å)
Cite:Two orthorhombic crystal structures of a galactose-specific lectin from Artocarpus hirsuta in complex with methyl-alpha-D-galactose.
Acta Crystallogr.,Sect.D, 60, 2004
4UAG
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BU of 4uag by Molmil
UDP-N-ACETYLMURAMOYL-L-ALANINE:D-GLUTAMATE LIGASE
Descriptor: SULFATE ION, UDP-N-ACETYLMURAMOYL-L-ALANINE:D-GLUTAMATE LIGASE, UNKNOWN ATOM OR ION, ...
Authors:Bertrand, J, Auger, G, Martin, L, Fanchon, E, Blanot, D, Le Beller, D, Van Heijenoort, J, Dideberg, O.
Deposit date:1999-03-09
Release date:2000-03-15
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Determination of the MurD mechanism through crystallographic analysis of enzyme complexes.
J.Mol.Biol., 289, 1999
9XIA
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BU of 9xia by Molmil
X-RAY ANALYSIS OF D-XYLOSE ISOMERASE AT 1.9 ANGSTROMS: NATIVE ENZYME IN COMPLEX WITH SUBSTRATE AND WITH A MECHANISM-DESIGNED INACTIVATOR
Descriptor: 3-deoxy-3-methyl-beta-D-fructofuranose, MANGANESE (II) ION, XYLOSE ISOMERASE
Authors:Carrell, H.L, Glusker, J.P.
Deposit date:1990-10-11
Release date:1991-10-15
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:X-ray analysis of D-xylose isomerase at 1.9 A: native enzyme in complex with substrate and with a mechanism-designed inactivator.
Proc.Natl.Acad.Sci.USA, 86, 1989
8BZI
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BU of 8bzi by Molmil
Human MST3 (STK24) kinase in complex with inhibitor MR39
Descriptor: 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2,5-bis(fluoranyl)-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24
Authors:Balourdas, D.I, Rak, M, Tesch, R, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC)
Deposit date:2022-12-14
Release date:2023-01-18
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Shifting the selectivity of pyrido[2,3-d]pyrimidin-7(8H)-one inhibitors towards the salt-inducible kinase (SIK) subfamily.
Eur.J.Med.Chem., 254, 2023
8BSA
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BU of 8bsa by Molmil
Vc1313-LBD bound to D-arginine
Descriptor: D-ARGININE, Methyl-accepting chemotaxis protein
Authors:ter Beek, J, Berntsson, R.P.-A.
Deposit date:2022-11-24
Release date:2023-06-07
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:D-amino acids signal a stress-dependent run-away response in Vibrio cholerae.
Nat Microbiol, 8, 2023
8BSB
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BU of 8bsb by Molmil
Vc1313-LBD bound to D-lysine
Descriptor: D-LYSINE, Methyl-accepting chemotaxis protein
Authors:ter Beek, J, Berntsson, R.P.-A.
Deposit date:2022-11-24
Release date:2023-06-07
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:D-amino acids signal a stress-dependent run-away response in Vibrio cholerae.
Nat Microbiol, 8, 2023
6GVA
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BU of 6gva by Molmil
CDK2/cyclin A2 in complex with pyrazolo[4,3-d]pyrimidine inhibitor LGR4455
Descriptor: 1,2-ETHANEDIOL, 5-(2-azanylethylsulfanyl)-3-propan-2-yl-~{N}-[(4-pyridin-2-ylphenyl)methyl]-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine, BROMIDE ION, ...
Authors:Skerlova, J, Rezacova, P.
Deposit date:2018-06-20
Release date:2019-05-01
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:3,5,7-Substituted Pyrazolo[4,3- d]pyrimidine Inhibitors of Cyclin-Dependent Kinases and Their Evaluation in Lymphoma Models.
J.Med.Chem., 62, 2019
4X56
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BU of 4x56 by Molmil
Structure of the class D Beta-Lactamase OXA-160 V130D in Acyl-Enzyme Complex with Ceftazidime
Descriptor: ACYLATED CEFTAZIDIME, Class D beta-lactamase OXA-160
Authors:Clasman, J.R, June, C.M, Powers, R.A, Leonard, D.A.
Deposit date:2014-12-04
Release date:2015-03-11
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Structural Basis of Activity against Aztreonam and Extended Spectrum Cephalosporins for Two Carbapenem-Hydrolyzing Class D beta-Lactamases from Acinetobacter baumannii.
Biochemistry, 54, 2015
186D
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BU of 186d by Molmil
SOLUTION STRUCTURE OF THE TETRAHYMENA TELOMERIC REPEAT D(T2G4)4 G-TETRAPLEX
Descriptor: DNA (5'-D(*TP*TP*GP*GP*GP*GP*TP*TP*GP*GP*GP*GP*TP*TP*GP*GP*GP*GP*TP*TP*GP*GP*GP*G)-3')
Authors:Wang, Y, Patel, D.J.
Deposit date:1994-08-22
Release date:1994-11-01
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Solution structure of the Tetrahymena telomeric repeat d(T2G4)4 G-tetraplex.
Structure, 2, 1994
7RN3
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BU of 7rn3 by Molmil
hyen D solution structure
Descriptor: Cyclotide hyen-D
Authors:Du, Q, Huang, Y.H, Craik, D.J, Wang, C.K.
Deposit date:2021-07-29
Release date:2022-03-02
Last modified:2024-11-13
Method:SOLUTION NMR
Cite:Mutagenesis of bracelet cyclotide hyen D reveals functionally and structurally critical residues for membrane binding and cytotoxicity.
J.Biol.Chem., 298, 2022
4X53
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BU of 4x53 by Molmil
Structure of the class D Beta-Lactamase OXA-160 V130D in Acyl-Enzyme Complex with Aztreonam
Descriptor: 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid, BICARBONATE ION, Class D beta-lactamase OXA-160
Authors:Clasman, J.R, June, C.M, Powers, R.A, Leonard, D.A.
Deposit date:2014-12-04
Release date:2015-03-11
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural Basis of Activity against Aztreonam and Extended Spectrum Cephalosporins for Two Carbapenem-Hydrolyzing Class D beta-Lactamases from Acinetobacter baumannii.
Biochemistry, 54, 2015
7AD3
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BU of 7ad3 by Molmil
Class D GPCR Ste2 dimer coupled to two G proteins
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-factor mating pheromone, CHOLESTEROL HEMISUCCINATE, ...
Authors:Velazhahan, V, Tate, C.
Deposit date:2020-09-14
Release date:2020-12-09
Last modified:2024-11-13
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Structure of the class D GPCR Ste2 dimer coupled to two G proteins.
Nature, 589, 2021
6OJH
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BU of 6ojh by Molmil
Crystal Structure of Haemophilus Influenzae Biotin Carboxylase Complexed with (R)-7-(3-aminopyrrolidin-1-yl)-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine
Descriptor: 7-[(3R)-3-aminopyrrolidin-1-yl]-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine, ACETATE ION, Biotin carboxylase, ...
Authors:Andrews, L.D, Kane, T.R, Dozzo, P, Haglund, C.M, Hilderbrandt, D.J, Linsell, M.S, Machajewski, T, McEnroe, G, Serio, A.W, Wlasichuk, K.B, Neau, D.B, Pakhomova, S, Waldrop, G.L, Sharp, M, Pogliano, J, Cirz, R, Cohen, F.
Deposit date:2019-04-11
Release date:2020-02-12
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Crystal Structure of Haemophilus Influenzae Biotin Carboxylase Complexed with (R)-7-(3-aminopyrrolidin-1-yl)-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine
To Be Published
7RKE
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BU of 7rke by Molmil
Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 4-(((2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino)methyl)phenol and GRIP Peptide
Descriptor: 4-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol, Estrogen receptor, Nuclear receptor coactivator 2
Authors:Joiner, C, Sammeta, V.K.R, Norris, J.D, McDonnell, D.P, Willson, T.M, Fanning, S.W.
Deposit date:2021-07-22
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:A New Chemotype of Chemically Tractable Nonsteroidal Estrogens Based on a Thieno[2,3- d ]pyrimidine Core.
Acs Med.Chem.Lett., 13, 2022
4XTU
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BU of 4xtu by Molmil
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor (N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide)
Descriptor: Bifunctional ligase/repressor BirA, N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
Authors:De la Mora-Rey, T, Finzel, B.C.
Deposit date:2015-01-24
Release date:2016-01-13
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.6500299 Å)
Cite:Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor (N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide)
To be Published
8R1X
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BU of 8r1x by Molmil
Solution structure and chemical shift assignments for HMG-D Y12F mutant complexed to a 14:12 dA2 bulge DNA
Descriptor: DNA (5'-D(*CP*GP*AP*TP*AP*TP*TP*AP*AP*GP*AP*GP*CP*C)-3'), DNA (5'-D(*GP*GP*CP*TP*CP*AP*AP*TP*AP*TP*CP*G)-3'), High mobility group protein D
Authors:Yang, J.C, Hill, G.R, Neuhaus, D.
Deposit date:2023-11-02
Release date:2024-09-11
Last modified:2024-12-11
Method:SOLUTION NMR
Cite:A Single Interfacial Point Mutation Rescues Solution Structure Determination of the Complex of HMG-D with a DNA Bulge.
Chembiochem, 25, 2024
7RNM
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BU of 7rnm by Molmil
Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with 2-(2-Chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)isoindolin-5-ol and GRIP Peptide
Descriptor: 2-(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-isoindol-5-ol, Estrogen receptor, Nuclear receptor coactivator 2
Authors:Joiner, C, Sammeta, V.K.R, Norris, J.D, McDonnell, D.P, Willson, T.M, Fanning, S.W.
Deposit date:2021-07-29
Release date:2022-08-03
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural Determinants of the Binding and Activation of Estrogen Receptor alpha by Phenolic Thieno[2,3-d]pyrimidines
Helv.Chim.Acta, 106, 2023
2WI7
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BU of 2wi7 by Molmil
Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone
Descriptor: 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors:Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M.
Deposit date:2009-05-08
Release date:2009-07-28
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
6PSA
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BU of 6psa by Molmil
PIE12 D-PEPTIDE AGAINST HIV ENTRY (IN COMPLEX WITH IQN17 Q577R RESISTANCE MUTANT)
Descriptor: CHLORIDE ION, IQN17, PIE12 D-peptide
Authors:Hill, C.P, Whitby, F.G, Kay, M, Weinstock, M.
Deposit date:2019-07-12
Release date:2020-02-05
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Characterization of resistance to a potent D-peptide HIV entry inhibitor.
Retrovirology, 16, 2019
9HTA
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BU of 9hta by Molmil
Dispersin from Terribacillus saccharophilus Dispts2 in complex with NAG-thiazoline
Descriptor: 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL, Dispersin
Authors:Males, A, Moroz, O.V, Blagova, E, Munch, A, Hansen, G.H, Johansen, A.H, Ostergaard, L.H, Segura, D.R, Eddenden, A, Due, A.V, Gudmand, M, Salomon, J, Sorensen, S.R, Franco Cairo, J.P.L, Pache, R.A, Vejborg, R.M, Bhosale, S, Vocadlo, D, Davies, G.J, Wilson, K.S.
Deposit date:2024-12-19
Release date:2025-03-12
Last modified:2025-03-19
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Expansion of the diversity of dispersin scaffolds.
Acta Crystallogr D Struct Biol, 81, 2025
2WI6
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BU of 2wi6 by Molmil
Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone
Descriptor: 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE, HEAT SHOCK PROTEIN, HSP90-ALPHA
Authors:Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M.
Deposit date:2009-05-08
Release date:2009-07-28
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
8XIV
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BU of 8xiv by Molmil
Production of D-psicose
Descriptor: COBALT (II) ION, D-fructose, D-tagatose 3-epimerase, ...
Authors:Guo, D.
Deposit date:2023-12-20
Release date:2024-12-25
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Production of D-psicose
To Be Published
8P3A
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BU of 8p3a by Molmil
bacteriophage T5 l-alanoyl-d-glutamate peptidase Zn2+/Ca2+ form
Descriptor: CALCIUM ION, L-alanyl-D-glutamate peptidase, ZINC ION
Authors:Prokhorov, D.A, Kutyshenko, V.P, Mikoulinskaia, G.V.
Deposit date:2023-05-17
Release date:2023-07-05
Last modified:2025-01-15
Method:SOLUTION NMR
Cite:Conservative Tryptophan Residue in the Vicinity of an Active Site of the M15 Family l,d-Peptidases: A Key Element in the Catalysis.
Int J Mol Sci, 24, 2023
4WWH
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BU of 4wwh by Molmil
CRYSTAL STRUCTURE OF AN ABC TRANSPORTER SOLUTE BINDING PROTEIN (IPR025997) FROM MYCOBACTERIUM SMEGMATIS (MSMEG_1704, TARGET EFI-510967) WITH BOUND D-GALACTOSE
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ABC transporter, beta-D-galactopyranose
Authors:Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI)
Deposit date:2014-11-11
Release date:2014-11-26
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:CRYSTAL STRUCTURE OF AN ABC TRANSPORTER SOLUTE BINDING PROTEIN (IPR025997) FROM MYCOBACTERIUM SMEGMATIS (MSMEG_1704, TARGET EFI-510967) WITH BOUND D-GALACTOSE
To be published

238582

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