9BC3
 
 | | Transglutaminase 2 - Alternate state | | Descriptor: | CALCIUM ION, HB-225 (gluten peptidomimetic TG2 inhibitor), Protein-glutamine gamma-glutamyltransferase 2 | | Authors: | Mathews, I.I, Sewa, A.S, Khosla, C. | | Deposit date: | 2024-04-07 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Structural and mechanistic analysis of Ca 2+ -dependent regulation of transglutaminase 2 activity using a Ca 2+ -bound intermediate state.
Proc.Natl.Acad.Sci.USA, 121, 2024
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2J3F
 | | L-ficolin complexed to N-acetyl-D-galactosamine | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-galactopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Garlatti, V, Gaboriaud, C. | | Deposit date: | 2006-08-21 | | Release date: | 2007-01-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Insights Into the Innate Immune Recognition Specificities of L- and H-Ficolins.
Embo J., 26, 2007
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9BQV
 | | DdmD dimer apoprotein | | Descriptor: | Helicase/UvrB N-terminal domain-containing protein | | Authors: | Bravo, J.P.K, Taylor, D.W. | | Deposit date: | 2024-05-10 | | Release date: | 2024-07-03 | | Last modified: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Plasmid targeting and destruction by the DdmDE bacterial defence system.
Nature, 630, 2024
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1LIJ
 | | STRUCTURE OF T. GONDII ADENOSINE KINASE BOUND TO PRODRUG 2 7-IODOTUBERCIDIN AND AMP-PCP | | Descriptor: | 2-RIBOFURANOSYL-3-IODO-2,3-DIHYDRO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Schumacher, M.A, Scott, D.M, Mathews, I.I, Ealick, S.E, Roos, D.S, Ullman, B, Brennan, R.G. | | Deposit date: | 2002-04-17 | | Release date: | 2002-05-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Crystal structures of Toxoplasma gondii adenosine kinase reveal a novel catalytic mechanism and prodrug binding.
J.Mol.Biol., 298, 2000
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9BJA
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8ALX
 | | Structure of human PD-L1 in complex with inhibitor | | Descriptor: | 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE, AMINOMETHYLAMIDE, ACETATE ION, ... | | Authors: | Rodriguez, I, Grudnik, P, Holak, T, Magiera-Mularz, K. | | Deposit date: | 2022-08-01 | | Release date: | 2023-08-16 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structural and biological characterization of pAC65, a macrocyclic peptide that blocks PD-L1 with equivalent potency to the FDA-approved antibodies.
Mol Cancer, 22, 2023
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5JTJ
 | | USP7CD-CTP in complex with Ubiquitin | | Descriptor: | CALCIUM ION, Polyubiquitin-B, Ubiquitin carboxyl-terminal hydrolase 7,Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Murray, J.M, Rouge, L. | | Deposit date: | 2016-05-09 | | Release date: | 2016-08-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.321 Å) | | Cite: | Molecular Understanding of USP7 Substrate Recognition and C-Terminal Activation.
Structure, 24, 2016
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9BKM
 | | DHODH in complex with Ligand 10 | | Descriptor: | (2M,6P)-2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-4-(propan-2-yl)isoquinolin-1(2H)-one, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2024-04-29 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Discovery of JNJ-74856665: A Novel Isoquinolinone DHODH Inhibitor for the Treatment of AML.
J.Med.Chem., 67, 2024
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5JTV
 | | USP7CD-UBL45 in complex with Ubiquitin | | Descriptor: | Polyubiquitin-B, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Murray, J.M, Rouge, L. | | Deposit date: | 2016-05-09 | | Release date: | 2016-10-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.312 Å) | | Cite: | Molecular Understanding of USP7 Substrate Recognition and C-Terminal Activation.
Structure, 24, 2016
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9BBE
 | | Co-crystal structure of human DDB1 bound to fragment UB028668 | | Descriptor: | 5-(4-methoxyphenyl)-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole, DNA damage-binding protein 1, L(+)-TARTARIC ACID, ... | | Authors: | Zeng, H, Dong, A, Frommlet, A, Seitova, A, Loppnau, P, Ackloo, S, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-04-05 | | Release date: | 2024-06-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Co-crystal structure of human DDB1 bound to fragment UB028668
To be published
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6TEQ
 | | Crystal structure of a galactokinase from Bifidobacterium infantis in complex with 2-deoxy-2-fluoro-galactose | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-deoxy-2-fluoro-alpha-D-galactopyranose, ... | | Authors: | Keenan, T, Parmeggiani, F, Fontenelle, C.Q, Malassis, J, Vendeville, J, Offen, W.A, Both, P, Huang, K, Marchesi, A, Heyam, A, Young, C, Charnock, S, Davies, G.J, Linclau, B, Flitsch, S.L, Fascione, M.A. | | Deposit date: | 2019-11-12 | | Release date: | 2020-06-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Profiling Substrate Promiscuity of Wild-Type Sugar Kinases for Multi-fluorinated Monosaccharides.
Cell Chem Biol, 27, 2020
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9BC4
 | | Transglutaminase 2 - Intermediate State | | Descriptor: | CALCIUM ION, GLYCEROL, HB-225 (gluten peptidomimetic TG2 inhibitor), ... | | Authors: | Sewa, A.S, Mathews, I.I, Khosla, C. | | Deposit date: | 2024-04-07 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structural and mechanistic analysis of Ca 2+ -dependent regulation of transglutaminase 2 activity using a Ca 2+ -bound intermediate state.
Proc.Natl.Acad.Sci.USA, 121, 2024
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9BRR
 | | Intact V-ATPase State 3 in synaptophysin knock-out isolated synaptic vesicles | | Descriptor: | Renin receptor cytoplasmic fragment, Ribonuclease kappa, V-type proton ATPase 116 kDa subunit a 1, ... | | Authors: | Wang, C, Jiang, W, Yang, K, Wang, X, Guo, Q, Brunger, A.T. | | Deposit date: | 2024-05-11 | | Release date: | 2024-06-19 | | Last modified: | 2024-08-07 | | Method: | ELECTRON MICROSCOPY (4.5 Å) | | Cite: | Structure and topography of the synaptic V-ATPase-synaptophysin complex.
Nature, 631, 2024
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5JUR
 | | PB2 bound to an azaindole inhibitor | | Descriptor: | (3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethyl-pentanoic acid, Polymerase basic protein 2 | | Authors: | Jacobs, M.D. | | Deposit date: | 2016-05-10 | | Release date: | 2017-03-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Discovery of Novel, Orally Bioavailable beta-Amino Acid Azaindole Inhibitors of Influenza PB2.
ACS Med Chem Lett, 8, 2017
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9BRQ
 | | Intact V-ATPase State 3 and synaptophysin complex in mouse brain isolated synaptic vesicles | | Descriptor: | Renin receptor cytoplasmic fragment, Ribonuclease kappa, Synaptophysin, ... | | Authors: | Wang, C, Jiang, W, Yang, K, Wang, X, Guo, Q, Brunger, A.T. | | Deposit date: | 2024-05-11 | | Release date: | 2024-06-19 | | Last modified: | 2024-08-07 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Structure and topography of the synaptic V-ATPase-synaptophysin complex.
Nature, 631, 2024
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9BGR
 | | X-ray structure of the aminotransferase from Vibrio vulnificus responsible for the biosynthesis of 2,3-diacetamido-4-amino-2,3,4-trideoxy-arabinose in the presence of its external aldimine with 2,3-diacetamido-4-amino-2,3,4-trideoxy-l-arabinose | | Descriptor: | (2R,3R,4R,5R)-3,4-diacetamido-5-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methoxy)oxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name), 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Fait, D.J, Thoden, J.B, Holden, H.M. | | Deposit date: | 2024-04-19 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Biochemical Investigation of an Aminotransferase Required for the Production of 2,3,4-triacetamido-2,3,4-trideoxy-L-arabinose
To Be Published
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5JXK
 | | Crystal structure of Porphyromonas endodontalis DPP11 | | Descriptor: | Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION | | Authors: | Bezerra, G.A, Cornaciu, I, Hoffmann, G, Djinovic-Carugo, K, Marquez, J.A. | | Deposit date: | 2016-05-13 | | Release date: | 2017-06-14 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Bacterial protease uses distinct thermodynamic signatures for substrate recognition.
Sci Rep, 7, 2017
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1LM0
 | | Solution structure and characterization of the heme chaperone CcmE | | Descriptor: | cytochrome c maturation protein E | | Authors: | Arnesano, F, Banci, L, Barker, P.D, Bertini, I, Rosato, A, Su, X.C, Viezzoli, M.S. | | Deposit date: | 2002-04-30 | | Release date: | 2002-12-25 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution structure and characterization of the heme chaperone CcmE
Biochemistry, 41, 2002
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9BC2
 | | Transglutaminase 2 - Open State | | Descriptor: | CHLORIDE ION, HB-225 (gluten peptidomimetic TG2 inhibitor), Protein-glutamine gamma-glutamyltransferase 2, ... | | Authors: | Mathews, I.I, Sewa, A, Khosla, C. | | Deposit date: | 2024-04-07 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structural and mechanistic analysis of Ca 2+ -dependent regulation of transglutaminase 2 activity using a Ca 2+ -bound intermediate state.
Proc.Natl.Acad.Sci.USA, 121, 2024
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9BRC
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9B8P
 | | Synaptic Vesicle V-ATPase with synaptophysin and SidK, State 3, V1 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATPase H+-transporting V1 subunit D, H(+)-transporting two-sector ATPase, ... | | Authors: | Coupland, E.M, Rubinstein, J.L. | | Deposit date: | 2024-03-31 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | High-resolution electron cryomicroscopy of V-ATPase in native synaptic vesicles.
Science, 385, 2024
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9BKN
 | | DHODH in complex with Ligand 16 | | Descriptor: | (2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(propan-2-yl)isoquinolin-1(2H)-one, ACETATE ION, CHLORIDE ION, ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2024-04-29 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Discovery of JNJ-74856665: A Novel Isoquinolinone DHODH Inhibitor for the Treatment of AML.
J.Med.Chem., 67, 2024
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5K0C
 | | Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole | | Descriptor: | 1,2-ETHANEDIOL, 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
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9B71
 | | Cryo-EM structure of MraY in complex with analogue 3 | | Descriptor: | (2~{S},3~{S})-3-[(2~{S},3~{R},4~{S},5~{R})-5-(aminomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]-2-[[4-[[[(2~{S})-5-carbamimidamido-2-(hexadecanoylamino)pentanoyl]amino]methyl]phenyl]methylamino]propanoic acid, MraYAA Nanobody, Phospho-N-acetylmuramoyl-pentapeptide-transferase | | Authors: | Hao, A, Lee, S.-Y. | | Deposit date: | 2024-03-26 | | Release date: | 2024-06-26 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Development of a natural product optimization strategy for inhibitors against MraY, a promising antibacterial target.
Nat Commun, 15, 2024
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9BJK
 | | Inactive mu opioid receptor bound to Nb6, naloxone and NAM | | Descriptor: | Mu-type opioid receptor, Naloxone, Nalpha-[({(1M)-1-[5-(benzyloxy)pyridin-3-yl]naphthalen-2-yl}sulfanyl)acetyl]-3-methoxy-N,4-dimethyl-L-phenylalaninamide, ... | | Authors: | O'Brien, E.S, Wang, H, Kaavya Krishna, K, Zhang, C, Kobilka, B.K. | | Deposit date: | 2024-04-25 | | Release date: | 2024-07-17 | | Last modified: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (3.26 Å) | | Cite: | A mu-opioid receptor modulator that works cooperatively with naloxone.
Nature, 631, 2024
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