6AGL
 
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7CHM
 | | Crystal structure of TTK kinase domain in complex with compound 8 | | Descriptor: | 4-(cyclohexylamino)-2-[(2-methoxy-4-morpholin-4-ylcarbonyl-phenyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | | Authors: | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | | Deposit date: | 2020-07-06 | | Release date: | 2021-05-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.
J.Med.Chem., 64, 2021
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7CHN
 | | Crystal structure of TTK kinase domain in complex with compound 9 | | Descriptor: | 4-(cyclohexylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | | Authors: | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | | Deposit date: | 2020-07-06 | | Release date: | 2021-05-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.
J.Med.Chem., 64, 2021
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7CLH
 | | Crystal structure of TTK kinase domain in complex with compound 19 | | Descriptor: | 2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | | Authors: | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | | Deposit date: | 2020-07-21 | | Release date: | 2021-05-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.
J.Med.Chem., 64, 2021
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7CJA
 | | Crystal structure of TTK kinase domain in complex with compound 28 | | Descriptor: | 4-(cyclopentylmethylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | | Authors: | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | | Deposit date: | 2020-07-09 | | Release date: | 2021-05-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.
J.Med.Chem., 64, 2021
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7CIL
 | | Crystal structure of TTK kinase domain in complex with compound 7 | | Descriptor: | 4-(cyclohexylamino)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | | Authors: | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | | Deposit date: | 2020-07-07 | | Release date: | 2021-05-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.
J.Med.Chem., 64, 2021
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8KE3
 | | PylRS C-terminus domain mutant bound with D-3-trifluoromethylphenylalanine and AMPNP | | Descriptor: | (2R)-2-azanyl-3-[3-(trifluoromethyl)phenyl]propanoic acid, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Weng, J.H, Tsai, M.D, Wang, Y.S. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.89980984 Å) | | Cite: | Rational design of the genetic code expansion toolkit for in vivo encoding of D-amino acids.
Front Genet, 14, 2023
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8KE5
 | | PylRS C-terminus domain mutant bound with D-3-chlorophenylalanine and AMPNP | | Descriptor: | (2R)-2-azanyl-3-(3-chlorophenyl)propanoic acid, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Weng, J.H, Tsai, M.D, Wang, Y.S. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.900073 Å) | | Cite: | Rational design of the genetic code expansion toolkit for in vivo encoding of D-amino acids.
Front Genet, 14, 2023
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8KE4
 | | PylRS C-terminus domain mutant bound with D-3-bromophenylalanine and AMPNP | | Descriptor: | (2R)-2-azanyl-3-(3-bromophenyl)propanoic acid, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Weng, J.H, Tsai, M.D, Wang, Y.S. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.75050962 Å) | | Cite: | Rational design of the genetic code expansion toolkit for in vivo encoding of D-amino acids.
Front Genet, 14, 2023
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7B3J
 | | Dynamic complex between all-D-enantiomeric peptide D3 with wild-type amyloid precursor protein 672-726 fragment (amyloid beta 1-55) | | Descriptor: | D3 all D-enantimeric peptide, Isoform L-APP677 of Amyloid-beta precursor protein | | Authors: | Bocharov, E.V, Volynsky, P.E, Okhrimenko, I.S, Urban, A.S. | | Deposit date: | 2020-12-01 | | Release date: | 2021-01-13 | | Last modified: | 2021-12-08 | | Method: | SOLUTION NMR | | Cite: | All - d - Enantiomeric Peptide D3 Designed for Alzheimer's Disease Treatment Dynamically Interacts with Membrane-Bound Amyloid-beta Precursors.
J.Med.Chem., 64, 2021
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6KNB
 | | PolD-PCNA-DNA (form A) | | Descriptor: | DNA polymerase D DP2 (DNA polymerase II large) subunit, DNA polymerase II small subunit, DNA polymerase sliding clamp 1, ... | | Authors: | Mayanagi, K, Oki, K, Miyazaki, N, Ishino, S, Yamagami, T, Iwasaki, K, Kohda, D, Morikawa, K, Shirai, T, Ishino, Y. | | Deposit date: | 2019-08-05 | | Release date: | 2020-08-05 | | Last modified: | 2021-02-17 | | Method: | ELECTRON MICROSCOPY (6.9 Å) | | Cite: | Two conformations of DNA polymerase D-PCNA-DNA, an archaeal replisome complex, revealed by cryo-electron microscopy.
Bmc Biol., 18, 2020
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6AGM
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5LRC
 | | Crystal structure of Glycogen Phosphorylase in complex with KS114 | | Descriptor: | (1S)-1,5-anhydro-1-(5-phenyl-4H-1,2,4-triazol-3-yl)-D-glucitol, Glycogen phosphorylase, muscle form, ... | | Authors: | Kantsadi, A.L, Stravodimos, G.A, Chatzileontiadou, D.S.M, Leonidas, D.D. | | Deposit date: | 2016-08-18 | | Release date: | 2017-06-14 | | Last modified: | 2020-08-05 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | van der Waals interactions govern C-beta-d-glucopyranosyl triazoles' nM inhibitory potency in human liver glycogen phosphorylase.
J. Struct. Biol., 199, 2017
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6RNL
 | | L-[Ru(TAP)2(dppz)]2+ bound to the G-quadruplex forming sequence d(TAGGGTT) | | Descriptor: | DNA (5'-D(*TP*AP*GP*GP*GP*TP*T)-3'), POTASSIUM ION, Ru(tap)2(dppz) complex, ... | | Authors: | McQuaid, K.T, Hall, J.P, Cardin, C.J. | | Deposit date: | 2019-05-09 | | Release date: | 2019-08-28 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Three thymine/adenine binding modes of the ruthenium complex Lambda-[Ru(TAP)2(dppz)]2+to the G-quadruplex forming sequence d(TAGGGTT) shown by X-ray crystallography.
Chem.Commun.(Camb.), 55, 2019
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4Y0O
 | | Crystal structure of OXA-58, a carbapenem hydrolyzing Class D beta-lactamase from Acinetobacter baumanii. | | Descriptor: | Beta-lactamase | | Authors: | Pratap, S, Katiki, M, Gill, P, Golemi-Kotra, D, Kumar, P. | | Deposit date: | 2015-02-06 | | Release date: | 2016-01-13 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Active-Site Plasticity Is Essential to Carbapenem Hydrolysis by OXA-58 Class D beta-Lactamase of Acinetobacter baumannii.
Antimicrob.Agents Chemother., 60, 2015
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5LOC
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5CBV
 | | Human Cyclophilin D Complexed with Inhibitor | | Descriptor: | FORMIC ACID, Human Cyclophilin D, POTASSIUM ION, ... | | Authors: | Gibson, R.P, Shore, E, Kershaw, N, Awais, M, Javed, A, Latawiec, D, Pandalaneni, S, Wen, L, Berry, N, O'Neill, P, Sutton, R, Lian, L.Y. | | Deposit date: | 2015-07-01 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Human Cyclophilin D Complexed with Inhibitor
To Be Published
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7C91
 | | Blasnase-T13A with D-asn | | Descriptor: | D-ASPARAGINE, FORMIC ACID, L-asparaginase, ... | | Authors: | Lu, F, Ran, T, Jiao, L, Wang, W. | | Deposit date: | 2020-06-04 | | Release date: | 2021-06-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structures of l-asparaginase from Bacillus licheniformis Reveal an Essential Residue for its Substrate Stereoselectivity.
J.Agric.Food Chem., 69, 2021
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7CBR
 | | Blasnase-T13A with D-asn | | Descriptor: | D-ASPARAGINE, FORMIC ACID, L-asparaginase, ... | | Authors: | Lu, F, Ran, T, Jiao, L, Wang, W. | | Deposit date: | 2020-06-13 | | Release date: | 2021-06-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structures of l-asparaginase from Bacillus licheniformis Reveal an Essential Residue for its Substrate Stereoselectivity.
J.Agric.Food Chem., 69, 2021
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5U7R
 | | Identification of A New Class of Potent Cdc7 Inhibitors Designed by Putative Pharmacophore Model: Synthesis and Biological Evaluation of 2,3-Dihydrothieno[3,2-d]pyrimidin-4(1H)-ones | | Descriptor: | (1s,4s)-4-(4-fluorophenyl)-4-hydroxy-6'-(5-methyl-1H-pyrazol-4-yl)-1'H-spiro[cyclohexane-1,2'-thieno[3,2-d]pyrimidin]-4'(3'H)-one, Rho-associated protein kinase 2 | | Authors: | Hoffman, I.D, Skene, R.J. | | Deposit date: | 2016-12-12 | | Release date: | 2017-03-29 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3.33 Å) | | Cite: | Identification of a new class of potent Cdc7 inhibitors designed by putative pharmacophore model: Synthesis and biological evaluation of 2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-ones.
Bioorg. Med. Chem., 25, 2017
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7BJM
 | | Crystal structure of CHK1-10pt-mutant complex with compound 10 | | Descriptor: | 4-amino-6-{[(2-fluorophenyl)methyl]amino}-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Serine/threonine-protein kinase Chk1 | | Authors: | Dokurno, P, Surgenor, A.E, Williamson, D.S. | | Deposit date: | 2021-01-14 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
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7BJR
 | | Crystal structure of CHK1-10pt-mutant complex with compound 18 | | Descriptor: | 4-amino-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Serine/threonine-protein kinase Chk1 | | Authors: | Dokurno, P, Surgenor, A.E, Williamson, D.S. | | Deposit date: | 2021-01-14 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
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7BJO
 | | Crystal structure of CHK1-10pt-mutant complex with compound 13 | | Descriptor: | 4-amino-6-(2,3-difluorophenyl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Serine/threonine-protein kinase Chk1 | | Authors: | Dokurno, P, Surgenor, A.E, Williamson, D.S. | | Deposit date: | 2021-01-14 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
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4X55
 | | Structure of the class D Beta-Lactamase OXA-225 K82D in Acyl-Enzyme Complex with Ceftazidime | | Descriptor: | 1-({(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxoethyl]-4-carboxy-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium, Beta-lactamase OXA-225 | | 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: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.941 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
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7VFL
 | | Crystal structure of SdgB (UDP, NAG, and O-glycosylated SD peptide-binding form) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Glycosyl transferase, group 1 family protein, ... | | Authors: | Kim, D.-G, Baek, I, Lee, Y, Kim, H.S. | | Deposit date: | 2021-09-13 | | Release date: | 2021-11-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structural basis for SdgB- and SdgA-mediated glycosylation of staphylococcal adhesive proteins.
Acta Crystallogr D Struct Biol, 77, 2021
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