3UD6
 
 | | Structural analyses of covalent enzyme-substrate analogue complexes reveal strengths and limitations of de novo enzyme design | | Descriptor: | 1-(6-METHOXYNAPHTHALEN-2-YL)BUTANE-1,3-DIONE, RETRO-ALDOLASE, SULFATE ION | | Authors: | Baker, D, Stoddard, B.L, Althoff, E.A, Wang, L, Jiang, L, Moody, J, Bolduc, J, Lassila, J, Hilvert, D. | | Deposit date: | 2011-10-27 | | Release date: | 2011-11-23 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.091 Å) | | Cite: | Structural analyses of covalent enzyme-substrate analog complexes reveal strengths and limitations of de novo enzyme design.
J.Mol.Biol., 415, 2012
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7ZD1
 | | Crystal structure of Pseudomonas aeruginosa S-adenosyl-L-homocysteine hydrolase inhibited by Hg2+ ions | | Descriptor: | 1,3-PROPANDIOL, 1,4-BUTANEDIOL, ADENOSINE, ... | | Authors: | Malecki, P.H, Gawel, M, Brzezinski, K. | | Deposit date: | 2022-03-29 | | Release date: | 2023-04-19 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | A closer look at molecular mechanisms underlying inhibition of S -adenosyl-L-homocysteine hydrolase by transition metal cations.
Chem.Commun.(Camb.), 60, 2024
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1V9E
 | | Crystal Structure Analysis of Bovine Carbonic Anhydrase II | | Descriptor: | Carbonic anhydrase II, ZINC ION | | Authors: | Saito, R, Sato, T, Ikai, A, Tanaka, N. | | Deposit date: | 2004-01-26 | | Release date: | 2004-02-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure of bovine carbonic anhydrase II at 1.95 A resolution.
Acta Crystallogr.,Sect.D, 60, 2004
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9LYP
 | | Alpha SARS-CoV-2 spike protein RBD-down in complex with REGN10987 Fab homologue (local refinement) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, REGN10987 Fab homologue (Heavy chain), REGN10987 Fab homologue (Light chain), ... | | Authors: | Kocharovskaya, M.V, Pichkur, E.B, Shenkarev, Z.O, Lyukmanova, E.N. | | Deposit date: | 2025-02-20 | | Release date: | 2025-04-02 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structure and dynamics of Alpha B.1.1.7 SARS-CoV-2 S-protein in complex with Fab of neutralizing antibody REGN10987.
Biochem.Biophys.Res.Commun., 755, 2025
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9LBS
 | | Cryo-EM structure of Omicron BA.1 RBD complexed with ConBA-998,S309 and S304Fabs | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of ConBA-998, Heavy chain of S304 Fab, ... | | Authors: | Zhang, Z, Ju, B, Liu, C. | | Deposit date: | 2025-01-03 | | Release date: | 2025-04-02 | | Method: | ELECTRON MICROSCOPY (3.41 Å) | | Cite: | Cryo-EM structure of Omicron BA.1 RBD complexed with ConBA-998,S309 and S304Fabs
To Be Published
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7DKV
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7ZHQ
 | | Crystal structure of TTBK1 in complex with compound 10 (7-009) | | Descriptor: | (3~{S})-1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-methyl-pent-1-yn-3-ol, 1,2-ETHANEDIOL, PHOSPHATE ION, ... | | Authors: | Chaikuad, A, Axtman, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-04-06 | | Release date: | 2023-04-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Modulation of tau tubulin kinases (TTBK1 and TTBK2) impacts ciliogenesis.
Sci Rep, 13, 2023
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5W1A
 | | The first X-ray crystal structure of an insect muscle myosin. Drosophila melanogaster, skeletal muscle myosin II, an embryonic isoform, subfragment-1 | | Descriptor: | 1,2-ETHANEDIOL, CITRATE ANION, GLYCEROL, ... | | Authors: | Caldwell, J.T, Bernstein, S.I, Huxford, T. | | Deposit date: | 2017-06-02 | | Release date: | 2018-06-06 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.227 Å) | | Cite: | X-ray crystallographic and molecular dynamic analyses of Drosophila melanogaster embryonic muscle myosin define domains responsible for isoform-specific properties.
J.Mol.Biol., 2019
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6PVD
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6Q9O
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4JF0
 | | N79R mutant of N-acetylornithine aminotransferase | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Acetylornithine/succinyldiaminopimelate aminotransferase, ... | | Authors: | Bisht, S, Bharath, S.R, Murthy, M.R.N. | | Deposit date: | 2013-02-27 | | Release date: | 2014-03-26 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Conformational transitions, ligand specificity and catalysis in N-acetylornithine aminotransferase: Implications on drug designing and rational enzyme engineering in omega aminotransferases
To be Published
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6Q9Q
 | | HDMX (14-111; C17S) COMPLEXED WITH COMPOUND 13 AT 2.1A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1~{H}-indole-2-carboxamide, GLYCEROL, ... | | Authors: | Kallen, J. | | Deposit date: | 2018-12-18 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
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7ZK9
 | | ABCB1 L971C mutant (mABCB1) in the inward facing state | | Descriptor: | (4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, ATP-dependent translocase ABCB1 | | Authors: | Parey, K, Januliene, D, Gewering, T, Zhang, Q, Moeller, A. | | Deposit date: | 2022-04-12 | | Release date: | 2023-04-26 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Tracing the substrate translocation mechanism in P-glycoprotein.
Elife, 12, 2024
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6DAC
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2018-05-01 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4.
Biochemistry, 58, 2019
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7DKY
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4DM0
 | | TN5 transposase: 20MER OUTSIDE END 2 MN complex | | Descriptor: | 1,2-ETHANEDIOL, DNA NON-TRANSFERRED STRAND, DNA TRANSFERRED STRAND, ... | | Authors: | Klenchin, V.A, Lovell, S, Goryshin, I.Y, Reznikoff, W.R, Rayment, I. | | Deposit date: | 2012-02-06 | | Release date: | 2012-02-22 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Two-metal active site binding of a TN5 transposase synaptic complex
Nat.Struct.Biol., 9, 2002
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6GJA
 | | PURPLE ACID PHYTASE FROM WHEAT ISOFORM B2 - H229A MUTANT | | Descriptor: | 1,2-ETHANEDIOL, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Faba-Rodriguez, R, Brearley, C.A, Hemmings, A.M. | | Deposit date: | 2018-05-16 | | Release date: | 2019-11-27 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure of a cereal purple acid phytase provides new insights to phytate degradation in plants.
Plant Commun., 3, 2022
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3CBI
 | | Crystal structure of the ternary complex of phospholipase A2 with ajmaline and anisic acid at 3.1 A resolution | | Descriptor: | 4-METHOXYBENZOIC ACID, AJMALINE, Phospholipase A2 VRV-PL-VIIIa | | Authors: | Kumar, S, Vikram, G, Singh, N, Sharma, S, Kaur, P, Singh, T.P. | | Deposit date: | 2008-02-22 | | Release date: | 2008-03-11 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Crystal structure of the ternary complex of phospholipase A2 with ajmaline and anisic acid at 3.1 A resolution
To be Published
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3HTV
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4I9T
 | | Structure of the H258Y mutant of the phosphatidylinositol-specific phospholipase C from Staphylococcus aureus | | Descriptor: | 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE, 1-phosphatidylinositol phosphodiesterase, SULFATE ION, ... | | Authors: | Goldstein, R.I, Cheng, J, Stec, B, Gershenson, A, Roberts, M.F. | | Deposit date: | 2012-12-05 | | Release date: | 2013-04-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The cation-pi box is a specific phosphatidylcholine membrane targeting motif.
J.Biol.Chem., 288, 2013
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5VJ2
 | | Structure of human respiratory syncytial virus non-structural protein 1 (NS1) | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Leung, D.W, Borek, D.M, Amarasinghe, G.K. | | Deposit date: | 2017-04-18 | | Release date: | 2017-07-12 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Structural basis for human respiratory syncytial virus NS1-mediated modulation of host responses.
Nat Microbiol, 2, 2017
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6SMB
 | | Human jak1 kinase domain in complex with inhibitor | | Descriptor: | Tyrosine-protein kinase JAK1, ~{N}-[3-[2-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-5-methyl-pyrimidin-4-yl]-1~{H}-indol-7-yl]-2-methyl-pyridine-3-carboxamide | | Authors: | Read, J.A, Steuber, H. | | Deposit date: | 2019-08-21 | | Release date: | 2020-04-29 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Discovery of (2R)-N-[3-[2-[(3-Methoxy-1-methyl-pyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propenamide (AZD4205) as a Potent and Selective Janus Kinase 1 Inhibitor.
J.Med.Chem., 63, 2020
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3SXS
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5CEO
 | | DLK in complex with inhibitor 2-((6-(3,3-difluoropyrrolidin-1-yl)-4-(1-(oxetan-3-yl)piperidin-4-yl)pyridin-2-yl)amino)isonicotinonitrile | | Descriptor: | 2-[[6-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridin-2-yl]amino]pyridine-4-carbonitrile, Mitogen-activated protein kinase kinase kinase 12 | | Authors: | HARRIS, S.F, YIN, J. | | Deposit date: | 2015-07-07 | | Release date: | 2015-10-14 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12).
J.Med.Chem., 58, 2015
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5VND
 | | Crystal structure of FGFR1-Y563C (FGFR4 surrogate) covalently bound to H3B-6527 | | Descriptor: | 1,2-ETHANEDIOL, Fibroblast growth factor receptor 1, N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-5-(4-ethylpiperazin-1-yl)phenyl}propanamide, ... | | Authors: | Tsai, J.H.C, Reynolds, D, Fekkes, P, Smith, P, Larsen, N.A. | | Deposit date: | 2017-04-30 | | Release date: | 2017-05-24 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | H3B-6527 Is a Potent and Selective Inhibitor of FGFR4 in FGF19-Driven Hepatocellular Carcinoma.
Cancer Res., 77, 2017
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