2Q6C
 
 | | Design and synthesis of novel, conformationally restricted HMG-COA reductase inhibitors | | Descriptor: | (3R,5R)-7-[1-(4-FLUOROPHENYL)-3-ISOPROPYL-4-OXO-5-PHENYL-4,5-DIHYDRO-3H-PYRROLO[2,3-C]QUINOLIN-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID, 3-hydroxy-3-methylglutaryl-coenzyme A reductase, SULFATE ION | | Authors: | Pavlovsky, A, Pfefferkorn, J.A, Harris, M.S, Finzel, B.C. | | Deposit date: | 2007-06-04 | | Release date: | 2007-07-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and synthesis of novel, conformationally restricted HMG-CoA reductase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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8PYA
 | | Isopenicillin N synthase in complex with Fe, O2, ACdV or thioaldehyde after 4s O2 exposure | | Descriptor: | (2S)-2-azanyl-6-[[(2R)-1-[[(2R)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanylidene-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid, FE (III) ION, Isopenicillin N synthase, ... | | Authors: | Rabe, P, Schofield, C.J. | | Deposit date: | 2023-07-25 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Isopenicillin N synthase in complex with Fe, O2, ACdV or thioaldehyde after 4s O2 exposure
To Be Published
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2POQ
 | | Dimeric Dihydrodiol Dehydrogenase complexed with inhibitor, Isoascorbic acid | | Descriptor: | BETA-MERCAPTOETHANOL, Dimeric dihydrodiol dehydrogenase, ISOASCORBIC ACID, ... | | Authors: | Carbone, V, El-Kabbani, O. | | Deposit date: | 2007-04-27 | | Release date: | 2007-07-31 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Structure of monkey dimeric dihydrodiol dehydrogenase in complex with isoascorbic acid.
Acta Crystallogr.,Sect.D, 64, 2008
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8PY8
 | | Isopenicillin N synthase in complex with Fe, ACdV and O2 after 2s O2 exposure | | Descriptor: | (2S)-2-azanyl-6-[[(2R)-1-[[(2R)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanylidene-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid, FE (III) ION, Isopenicillin N synthase, ... | | Authors: | Rabe, P, Schofield, C.J. | | Deposit date: | 2023-07-25 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Isopenicillin N synthase in complex with Fe, ACdV and O2 after 2s O2 exposure
To Be Published
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3VOS
 | | Crystal structure of Aspartate semialdehyde dehydrogenase Complexed With glycerol and sulfate From Mycobacterium tuberculosis H37Rv | | Descriptor: | Aspartate-semialdehyde dehydrogenase, GLYCEROL, SULFATE ION | | Authors: | Vyas, R, Tewari, R, Weiss, M.S, Karthikeyan, S. | | Deposit date: | 2012-02-07 | | Release date: | 2012-05-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Structures of ternary complexes of aspartate-semialdehyde dehydrogenase (Rv3708c) from Mycobacterium tuberculosis H37Rv
Acta Crystallogr.,Sect.D, 68, 2012
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8PY9
 | | Isopenicillin N synthase in complex with Fe, O2, ACdV or thioaldehyde after 3s O2 exposure | | Descriptor: | (2S)-2-azanyl-6-[[(2R)-1-[[(2R)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanylidene-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid, FE (III) ION, Isopenicillin N synthase, ... | | Authors: | Rabe, P, Schofield, C.J. | | Deposit date: | 2023-07-25 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Isopenicillin N synthase in complex with Fe, O2, ACdV or thioaldehyde after 3s O2 exposure
To Be Published
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6CG6
 | | mouse cadherin-10 EC1-2 adhesive fragment | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Cadherin-10, ... | | Authors: | Brasch, J, Harrison, O.J, Shapiro, L. | | Deposit date: | 2018-02-19 | | Release date: | 2018-05-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.707 Å) | | Cite: | Homophilic and Heterophilic Interactions of Type II Cadherins Identify Specificity Groups Underlying Cell-Adhesive Behavior.
Cell Rep, 23, 2018
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9HKP
 | | Protein kinase CK2 with small molecule ligands | | Descriptor: | Casein kinase II subunit alpha, SULFATE ION, [1-[2-[[4-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl 1~{H}-indole-3-carboxylate | | Authors: | Krimm, I, Gelin, M, Guichou, J.F. | | Deposit date: | 2024-12-03 | | Release date: | 2025-07-30 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Binding-Site Switch for Protein Kinase CK2 Inhibitors.
Chemmedchem, 20, 2025
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2FR8
 | | Structure of transhydrogenase (dI.R127A.NAD+)2(dIII.NADP+)1 asymmetric complex | | Descriptor: | NAD(P) transhydrogenase subunit alpha part 1, NAD(P) transhydrogenase subunit beta, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Brondijk, T.H, van Boxel, G.I, Mather, O.C, Quirk, P.G, White, S.A, Jackson, J.B. | | Deposit date: | 2006-01-19 | | Release date: | 2006-02-28 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The Role of Invariant Amino Acid Residues at the Hydride Transfer Site of Proton-translocating Transhydrogenase.
J.Biol.Chem., 281, 2006
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8YU9
 | | Tubulin-RB3-TTL in complex with compound SI10 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(2-chloranylthieno[3,2-d]pyrimidin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-one, CALCIUM ION, ... | | Authors: | Wu, C.Y, Wang, Y.X. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-05 | | Last modified: | 2025-02-19 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Discovery and mechanistic insights into thieno[3,2-d]pyrimidine and heterocyclic fused pyrimidines inhibitors targeting tubulin for cancer therapy.
Eur.J.Med.Chem., 276, 2024
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6D3W
 | | Chromosomal trehalose-6-phosphate phosphatase from P. aeruginosa | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, CALCIUM ION, ... | | Authors: | Hofmann, A, Cross, M, Park, S.-Y. | | Deposit date: | 2018-04-17 | | Release date: | 2018-05-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Trehalose 6-phosphate phosphatases of Pseudomonas aeruginosa.
FASEB J., 32, 2018
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168D
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9I11
 | | Human protein kinase CK2 alpha in complex with TN16 | | Descriptor: | (2~{Z},5~{Z})-2-(3-hydroxyphenyl)imino-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-1,3-thiazolidin-4-one, 1,2-ETHANEDIOL, Casein kinase II subunit alpha, ... | | Authors: | Dalle Vedove, A, Cazzanelli, G, Lolli, G. | | Deposit date: | 2025-01-15 | | Release date: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Switching off CK2-mediated activation of survivin offers new therapeutic opportunities in neuroblastoma
To Be Published
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8X6Q
 | | Crystal structure of OsHSL1 L204F/F298L/I335F complexed with 2-acetyl-cyclohexane-2,4-dione | | Descriptor: | 2-OXOGLUTARIC ACID, 2-ethanoyl-3-oxidanyl-cyclohex-2-en-1-one, COBALT (II) ION, ... | | Authors: | Lin, H.-Y, Dong, J, Yang, G.-F. | | Deposit date: | 2023-11-21 | | Release date: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | An artificially evolved gene for herbicide-resistant rice breeding.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8X74
 | | Crystal structure of ZmHSL1A complexed with mesotrione | | Descriptor: | 2-OXOGLUTARIC ACID, 2-[(4-methylsulfonyl-2-nitro-phenyl)-oxidanyl-methylidene]cyclohexane-1,3-dione, 2-oxoglutarate (2OG) and Fe(II)-dependent oxygenase superfamily protein, ... | | Authors: | Lin, H.-Y, Dong, J, Yang, G.-F. | | Deposit date: | 2023-11-22 | | Release date: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (1.791 Å) | | Cite: | An artificially evolved gene for herbicide-resistant rice breeding.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8BXL
 | | Patulin Synthase from Penicillium expansum | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Tjallinks, G, Boverio, A, Rozeboom, H.J, Fraaije, M.W. | | Deposit date: | 2022-12-09 | | Release date: | 2023-09-06 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure elucidation and characterization of patulin synthase, insights into the formation of a fungal mycotoxin.
Febs J., 290, 2023
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9IML
 | | Sertraline enhances the deubiquitinase activity of USP7 by binding to its switching loop region | | Descriptor: | 1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine, Ubiquitin, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Shi, L, Xu, Z, Chen, X, Xiong, B, Zhang, N. | | Deposit date: | 2024-07-03 | | Release date: | 2025-03-12 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Sertraline and Astemizole Enhance the Deubiquitinase Activity of USP7 by Binding to Its Switching Loop Region.
J.Med.Chem., 68, 2025
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6UUV
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3VEC
 | | Rhodococcus jostii RHA1 DypB D153A variant in complex with heme | | Descriptor: | CHLORIDE ION, DypB, GLYCEROL, ... | | Authors: | Grigg, J.C, Singh, R, Armstrong, Z, Eltis, L.D, Murphy, M.E.P. | | Deposit date: | 2012-01-07 | | Release date: | 2012-01-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Distal heme pocket residues of B-type dye-decolorizing peroxidase: arginine but not aspartate is essential for peroxidase activity.
J.Biol.Chem., 287, 2012
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3VL4
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8XG4
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7VZE
 | | Crystal structure of PTPN4 PDZ bound to the PBM of HPV16 E6 | | Descriptor: | Tyrosine-protein phosphatase non-receptor type 4, the PDZ-binding motif of HPV16 E6 | | Authors: | Lee, H.S, Yun, H.-Y, Ku, B. | | Deposit date: | 2021-11-16 | | Release date: | 2022-03-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.882 Å) | | Cite: | Structural and biochemical analysis of the PTPN4 PDZ domain bound to the C-terminal tail of the human papillomavirus E6 oncoprotein.
J.Microbiol, 60, 2022
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6CMK
 | | Crystal structure of Citrobacter koseri AztD | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, AztD protein, ... | | Authors: | Yukl, E.T. | | Deposit date: | 2018-03-05 | | Release date: | 2019-03-13 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.732 Å) | | Cite: | Crystal structures of AztD provide mechanistic insights into direct zinc transfer between proteins.
Commun Biol, 2, 2019
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6COA
 | | 1.2 A Structure of Thaumatin Crystallized in Gel | | Descriptor: | L(+)-TARTARIC ACID, Thaumatin-1 | | Authors: | Sauter, C, Lorber, B, Shabalin, I.G, Porebski, P.J, Brzezinski, D, Giege, R. | | Deposit date: | 2018-03-12 | | Release date: | 2018-03-28 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Towards atomic resolution with crystals grown in gel: the case of thaumatin seen at room temperature.
Proteins, 48, 2002
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9IKY
 | | Crystal structure of 1-2C-T96F TCR in complex with HLA-A*11:01 bound to KRAS-G12V peptide (VVGAVGVGK) | | Descriptor: | 1-2C-T96F TCR alpha chain, 1-2C-T96F TCR beta chain, Beta-2-microglobulin, ... | | Authors: | Ma, K.K, Tan, S.G, Gao, G.F, Chai, Y. | | Deposit date: | 2024-06-29 | | Release date: | 2025-06-18 | | Last modified: | 2025-09-03 | | Method: | X-RAY DIFFRACTION (3.45 Å) | | Cite: | An Engineered Soluble Single-Chain TCR Engager for KRAS-G12V Specific Tumor Immunotherapy.
Adv Sci, 12, 2025
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