3U17
 
 | | Structure of BasE N-terminal domain from Acinetobacter baumannii bound to 6-(p-benzoyl)phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid, ... | | Authors: | Gulick, A.M, Drake, E.J, Aldrich, C.C, Neres, J. | | Deposit date: | 2011-09-29 | | Release date: | 2012-10-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Non-nucleoside inhibitors of BasE, an adenylating enzyme in the siderophore biosynthetic pathway of the opportunistic pathogen Acinetobacter baumannii.
J.Med.Chem., 56, 2013
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1KVU
 | | UDP-GALACTOSE 4-EPIMERASE COMPLEXED WITH UDP-PHENOL | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Thoden, J.B, Gulick, A.M, Holden, H.M. | | Deposit date: | 1997-03-07 | | Release date: | 1998-03-18 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Mechanistic roles of tyrosine 149 and serine 124 in UDP-galactose 4-epimerase from Escherichia coli.
Biochemistry, 36, 1997
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2YL2
 | | Crystal structure of human acetyl-CoA carboxylase 1, biotin carboxylase (BC) domain | | Descriptor: | ACETYL-COA CARBOXYLASE 1 | | Authors: | Muniz, J.R.C, Froese, D.S, Krysztofinska, E, Vollmar, M, Beltrami, A, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Yue, W.W, Oppermann, U. | | Deposit date: | 2011-05-31 | | Release date: | 2011-06-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of Human Acetyl-Coa Carboxylase 1, Biotin Carboxylase (Bc) Domain
To be Published
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6SZQ
 | | Crystal structure of human DDAH-1 | | Descriptor: | N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 | | Authors: | Hennig, S, Vetter, I.R, Schade, D. | | Deposit date: | 2019-10-02 | | Release date: | 2019-12-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.412 Å) | | Cite: | Discovery ofN-(4-Aminobutyl)-N'-(2-methoxyethyl)guanidine as the First Selective, Nonamino Acid, Catalytic Site Inhibitor of Human Dimethylarginine Dimethylaminohydrolase-1 (hDDAH-1).
J.Med.Chem., 63, 2020
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1KE6
 | | CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO-8H-[1,3]THIAZOLO[5,4-E]INDOL-8-YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE | | Descriptor: | Cell division protein kinase 2, N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO-8H-[1,3]THIAZOLO[5,4-E]INDOL-8-YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE | | Authors: | Bramson, H.N, Corona, J, Davis, S.T, Dickerson, S.H, Edelstein, M, Frye, S.V, Gampe, R.T, Hassell, A.H, Shewchuk, L.M, Kuyper, L.F. | | Deposit date: | 2001-11-14 | | Release date: | 2002-05-14 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Oxindole-based inhibitors of cyclin-dependent kinase 2 (CDK2): design, synthesis, enzymatic activities, and X-ray crystallographic analysis.
J.Med.Chem., 44, 2001
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4MQR
 | | Mycobaterium tuberculosis transaminase BioA complexed with E)-5-hydroxy-4-(((Z)-isonicotinoyldiazenyl)methylene)-6-methyl-1,4-dihydropyridin-3-yl)methyl phosphate | | Descriptor: | 1,2-ETHANEDIOL, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, [(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate | | Authors: | Finzel, B.C, Dai, R. | | Deposit date: | 2013-09-16 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Inhibition of Mycobacterium tuberculosis Transaminase BioA by Aryl Hydrazines and Hydrazides.
Chembiochem, 15, 2014
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4MW0
 | | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(2-hydroxyphenyl)urea (Chem 1392) | | Descriptor: | 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(2-hydroxyphenyl)urea, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | | Deposit date: | 2013-09-24 | | Release date: | 2014-04-30 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.201 Å) | | Cite: | Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Plos Negl Trop Dis, 8, 2014
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8CSL
 | | Sub-tomogram averaging of erythrocyte ankyrin-1 complex | | Descriptor: | Ammonium transporter Rh type A, Ankyrin-1, Band 3 anion transport protein, ... | | Authors: | Vallese, F, Kim, K, Yen, L.Y, Johnston, J.D, Noble, A.J, Cali, T, Clarke, O.B. | | Deposit date: | 2022-05-12 | | Release date: | 2022-07-20 | | Last modified: | 2024-02-14 | | Method: | ELECTRON MICROSCOPY (25 Å) | | Cite: | Architecture of the human erythrocyte ankyrin-1 complex.
Nat.Struct.Mol.Biol., 29, 2022
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4MUL
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3H3O
 | | Glycerol Kinase H232R with Ethylene Glycol | | Descriptor: | 1,2-ETHANEDIOL, Glycerol kinase, PHOSPHATE ION | | Authors: | Yeh, J.I, Kettering, R.D. | | Deposit date: | 2009-04-16 | | Release date: | 2009-06-02 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural characterizations of glycerol kinase: unraveling phosphorylation-induced long-range activation
Biochemistry, 48, 2009
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8CSV
 | | Local refinement of Anykyrin-1 (N-terminal half of membrane binding domain) in Class 2 of erythrocyte ankyrin-1 complex | | Descriptor: | Ankyrin-1, Band 3 anion transport protein | | Authors: | Vallese, F, Kim, K, Yen, L.Y, Johnston, J.D, Noble, A.J, Cali, T, Clarke, O.B. | | Deposit date: | 2022-05-13 | | Release date: | 2022-07-20 | | Last modified: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Architecture of the human erythrocyte ankyrin-1 complex.
Nat.Struct.Mol.Biol., 29, 2022
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8CT2
 | | Local refinement of AQP1 tetramer (C1; refinement mask included D1 of protein 4.2 and Ankyrin-1 AR1-5) in Class 2 of erythrocyte ankyrin-1 complex | | Descriptor: | Aquaporin-1, CHOLESTEROL | | Authors: | Vallese, F, Kim, K, Yen, L.Y, Johnston, J.D, Noble, A.J, Cali, T, Clarke, O.B. | | Deposit date: | 2022-05-13 | | Release date: | 2022-07-20 | | Last modified: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Architecture of the human erythrocyte ankyrin-1 complex.
Nat.Struct.Mol.Biol., 29, 2022
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6ST4
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3H1X
 | | Simultaneous inhibition of anti-coagulation and inflammation: Crystal structure of phospholipase A2 complexed with indomethacin at 1.4 A resolution reveals the presence of the new common ligand binding site | | Descriptor: | INDOMETHACIN, Phospholipase A2 VRV-PL-VIIIa, SULFATE ION | | Authors: | Singh, N, Prem Kumar, R, Sharma, S, Kaur, P, Singh, T.P. | | Deposit date: | 2009-04-14 | | Release date: | 2009-06-09 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Simultaneous inhibition of anti-coagulation and inflammation: crystal structure of phospholipase A2 complexed with indomethacin at 1.4 A resolution reveals the presence of the new common ligand-binding site
J.Mol.Recognit., 22, 2009
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4MOY
 | | Structure of a second nuclear PP1 Holoenzyme, crystal form 1 | | Descriptor: | CHLORIDE ION, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Choy, M.S, Hieke, M, Peti, W, Page, R. | | Deposit date: | 2013-09-12 | | Release date: | 2014-03-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1953 Å) | | Cite: | Understanding the antagonism of retinoblastoma protein dephosphorylation by PNUTS provides insights into the PP1 regulatory code.
Proc.Natl.Acad.Sci.USA, 111, 2014
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4MTI
 | | Crystal structure of cIAP1 BIR3 bound to T3258042 | | Descriptor: | (3S,8aR)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION | | Authors: | Snell, G.P, Dougan, D.R. | | Deposit date: | 2013-09-19 | | Release date: | 2013-12-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Design, synthesis, and biological activities of novel hexahydropyrazino[1,2-a]indole derivatives as potent inhibitors of apoptosis (IAP) proteins antagonists with improved membrane permeability across MDR1 expressing cells.
Bioorg.Med.Chem., 21, 2013
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4MW5
 | | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-phenylurea (Chem 1415) | | Descriptor: | 1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-phenylurea, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | | Deposit date: | 2013-09-24 | | Release date: | 2014-04-30 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.347 Å) | | Cite: | Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Plos Negl Trop Dis, 8, 2014
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4MNS
 | | Crystal structure of the major pollen allergen Bet v 1-A in complex with P303 | | Descriptor: | (3R,4R,5aR,11aR)-3-methyl-6,11-dioxo-2,3,4,5,5a,6,11,11a-octahydrothiepino[3,2-g]isoquinoline-4-carboxylic acid, Major pollen allergen Bet v 1-A | | Authors: | Leone, P, Roussel, A. | | Deposit date: | 2013-09-11 | | Release date: | 2015-03-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Development and evaluation of a sublingual tablet based on recombinant Bet v 1 in birch pollen-allergic patients.
Allergy, 70, 2015
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3HBO
 | | Crystal structure of chemically synthesized [D-Ala51/51']HIV-1 protease | | Descriptor: | N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, [D-Ala51/51']HIV-1 protease | | Authors: | Torbeev, V.Y, Kent, S.B.H. | | Deposit date: | 2009-05-04 | | Release date: | 2010-05-26 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Protein conformational dynamics in the mechanism of HIV-1 protease catalysis.
Proc.Natl.Acad.Sci.USA, 108, 2011
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1KE5
 | | CDK2 complexed with N-methyl-4-{[(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}benzenesulfonamide | | Descriptor: | Cell division protein kinase 2, N-METHYL-4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE | | Authors: | Bramson, H.N, Corona, J, Davis, S.T, Dickerson, S.H, Edelstein, M, Frye, S.V, Gampe, R.T, Hassell, A.M, Shewchuk, L.M, Kuyper, L.F. | | Deposit date: | 2001-11-14 | | Release date: | 2002-05-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Oxindole-based inhibitors of cyclin-dependent kinase 2 (CDK2): design, synthesis, enzymatic activities, and X-ray crystallographic analysis.
J.Med.Chem., 44, 2001
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4MWD
 | | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-thiophen-3-ylurea (Chem 1433) and ATP analog AMPPCP | | Descriptor: | 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-thiophen-3-ylurea, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | | Deposit date: | 2013-09-24 | | Release date: | 2014-04-30 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.253 Å) | | Cite: | Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Plos Negl Trop Dis, 8, 2014
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9CDD
 | | Kalium channelrhodopsin 1 C110A mutant from Hyphochytrium catenoides, Laser-Flash-Illuminated | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, CHOLESTEROL, Kalium Channelrhodopsin 1, ... | | Authors: | Morizumi, T, Kim, K, Ernst, O.P. | | Deposit date: | 2024-06-24 | | Release date: | 2025-02-19 | | Method: | ELECTRON MICROSCOPY (3.05 Å) | | Cite: | Structural insights into light-gating of potassium-selective channelrhodopsin.
Nat Commun, 16, 2025
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9CDC
 | | Kalium channelrhodopsin 1 C110A mutant from Hyphochytrium catenoides, Dark State | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, CHOLESTEROL, Kalium channelrhodopsin 1 C110A, ... | | Authors: | Morizumi, T, Kim, K, Ernst, O.P. | | Deposit date: | 2024-06-24 | | Release date: | 2025-02-19 | | Method: | ELECTRON MICROSCOPY (3.08 Å) | | Cite: | Structural insights into light-gating of potassium-selective channelrhodopsin.
Nat Commun, 16, 2025
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9CDE
 | | Kalium channelrhodopsin 1 C110A mutant from Hyphochytrium catenoides, Continuous Illumination State | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, CHOLESTEROL, Kalium Channelrhodopsin 1 C110A - Continuous Illumination State, ... | | Authors: | Morizumi, T, Kim, K, Ernst, O.P. | | Deposit date: | 2024-06-24 | | Release date: | 2025-02-19 | | Method: | ELECTRON MICROSCOPY (3.44 Å) | | Cite: | Structural insights into light-gating of potassium-selective channelrhodopsin.
Nat Commun, 16, 2025
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8QA7
 | | Crystal structure of HDAC6 catalytic domain 2 from zebrafish in complex with buffer component. | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Histone deacetylase 6, POTASSIUM ION, ... | | Authors: | Sandmark, J, Ek, M. | | Deposit date: | 2023-08-22 | | Release date: | 2024-09-11 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Selective and Bioavailable HDAC6 2-(Difluoromethyl)-1,3,4-oxadiazole Substrate Inhibitors and Modeling of Their Bioactivation Mechanism.
J.Med.Chem., 66, 2023
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