9IRK
 
 | | Cryo-EM structure of PhyB(Y276H,1-908)-PIF6beta complex | | Descriptor: | 3-[5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid, Phytochrome B, Transcription factor PIF6 | | Authors: | Jia, H.L, Guan, Z.Y, Ding, J.Y, Wang, X.Y, Ma, L, Yin, P. | | Deposit date: | 2024-07-16 | | Release date: | 2025-06-04 | | Last modified: | 2025-07-16 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structural insight into PIF6-mediated red light signal transduction of plant phytochrome B.
Cell Discov, 11, 2025
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9J0F
 | | NADH bound purinergic receptor P2Y14 in complex with Gi | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Wang, T.X, Gu, Q.C, Tang, W.Q. | | Deposit date: | 2024-08-02 | | Release date: | 2025-06-04 | | Last modified: | 2025-07-23 | | Method: | ELECTRON MICROSCOPY (2.76 Å) | | Cite: | Structural insights into ligand recognition and activation of human purinergic receptor P2Y14.
Cell Discov, 11, 2025
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5TWL
 | | Structure of Maternal Embryonic Leucine Zipper Kinase | | Descriptor: | 9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3,4-dihydropyrimido[5,4-c]quinolin-2(1H)-one, Maternal embryonic leucine zipper kinase | | Authors: | Seo, H.-S, Huang, H.-T, Gray, N.S, Dhe-Paganon, S. | | Deposit date: | 2016-11-14 | | Release date: | 2017-11-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | MELK is not necessary for the proliferation of basal-like breast cancer cells.
Elife, 6, 2017
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8H8P
 | | Crystal structure of thiomorpholine-carboxylate dehydrogenase from Candida parapsilosis. | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Uma Mahesh, M.V.N, Abhishek, S, Faidh, M.A, Rajakumara, E, Chadha, A. | | Deposit date: | 2022-10-24 | | Release date: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure and mechanism of a Ornithine cyclodeaminase/Mu-crystallin homolog purified from Candida parapsilosis ATCC 7330.
To Be Published
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9ETY
 | | KEAP1 in complex with compound 25 | | Descriptor: | 1,2-ETHANEDIOL, 2-[[5-[(2~{R})-2,4-dimethyl-3-oxidanylidene-piperazin-1-yl]-2,3-dihydro-1,3-thiazol-4-yl]sulfonyl]benzenecarbonitrile, Kelch-like ECH-associated protein 1, ... | | Authors: | Richardson, W, Bullock, A.N, Rothweiler, E.M, Manning, C.E, Sweeney, M.N, Chalk, R, Huber, K.V.M. | | Deposit date: | 2024-03-27 | | Release date: | 2024-12-11 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Covalent Inhibitors of KEAP1 with Exquisite Selectivity.
J.Med.Chem., 67, 2024
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6YP4
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5IZR
 | | Human GIVD cytosolic phospholipase A2 in complex with Methyl gamma-Linolenyl Fluorophosphonate inhibitor and Terbium Chloride | | Descriptor: | Cytosolic phospholipase A2 delta, TERBIUM(III) ION, methyl (R)-(6Z,9Z,12Z)-octadeca-6,9,12-trien-1-ylphosphonofluoridate | | Authors: | Wang, H, Klein, M.G. | | Deposit date: | 2016-03-25 | | Release date: | 2016-06-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Structure of Human GIVD Cytosolic Phospholipase A2 Reveals Insights into Substrate Recognition.
J.Mol.Biol., 428, 2016
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5I3P
 | | DENGUE SEROTYPE 3 RNA-DEPENDENT RNA POLYMERASE BOUND TO COMPOUND 27 | | Descriptor: | 5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-[(3-methoxyphenyl)sulfonyl]benzamide, Genome polyprotein, ZINC ION | | Authors: | Noble, C.G. | | Deposit date: | 2016-02-10 | | Release date: | 2016-07-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Potent Allosteric Dengue Virus NS5 Polymerase Inhibitors: Mechanism of Action and Resistance Profiling
Plos Pathog., 12, 2016
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9I0U
 | | Structure of human PD-L1 in complex with clinically evaluated inhibitor | | Descriptor: | (5~{S})-5-[[[5-[2-chloranyl-3-[2-chloranyl-3-[6-methoxy-5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxy-pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one, GLYCEROL, Programmed cell death 1 ligand 1 | | Authors: | Golebiowska-Mendroch, K, Slota, A, Plewka, J, Magiera-Mularz, K. | | Deposit date: | 2025-01-15 | | Release date: | 2025-06-18 | | Last modified: | 2025-07-30 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Characterization of Clinically Evaluated Small-Molecule Inhibitors of PD-L1 for Immunotherapy.
Acs Med.Chem.Lett., 16, 2025
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4S0W
 | | Wild type T4 lysozyme structure | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, GLYCEROL, ... | | Authors: | Snell, E.H, Snell, M.E. | | Deposit date: | 2015-01-07 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.117 Å) | | Cite: | Wild type T4 lysozyme structure
To be Published
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8T4V
 | | Crystal structure of compound 1 bound to K-Ras(G12D) | | Descriptor: | 4-{(1R,5S)-3-[(7P)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl}-4-oxobutanoic acid, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Zhang, Z, Zheng, Q, Guiley, K.Z, Shokat, K.M. | | Deposit date: | 2023-06-10 | | Release date: | 2024-03-13 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Strain-release alkylation of Asp12 enables mutant selective targeting of K-Ras-G12D.
Nat.Chem.Biol., 20, 2024
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9BAJ
 | | Crystal structure of GDP-bound human K-RAS in a covalent complex with aryl sulfonyl fluoride compounds. | | Descriptor: | 3-(dioxo-lambda~6~-sulfanyl)-N-phenylbenzene-1-sulfonamide, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Landgraf, A.D, Brenner, R.J, Ghozayel, M.K, Bum-Erdene, K, Gonzalez-Gutierrez, G, Meroueh, S. | | Deposit date: | 2024-04-04 | | Release date: | 2025-04-09 | | Last modified: | 2025-07-02 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Small-Molecule KRAS Inhibitors by Tyrosine Covalent Bond Formation.
Chemmedchem, 20, 2025
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6QOE
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 8 (3-[(2-thienylthio)methyl]benzoic acid) | | Descriptor: | 3-(thiophen-2-ylsulfanylmethyl)benzoic acid, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-12 | | Release date: | 2020-03-04 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (3.06 Å) | | Cite: | Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification.
Nucleic Acids Res., 48, 2020
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6E16
 | | Ternary structure of c-Myc-TBP-TAF1 | | Descriptor: | Transcription initiation factor TFIID subunit 1,Myc proto-oncogene protein,TATA-box-binding protein | | Authors: | Wei, Y, Dong, A, Sunnerhagen, M, Penn, L, Tong, Y, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-07-09 | | Release date: | 2019-10-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Multiple direct interactions of TBP with the MYC oncoprotein.
Nat.Struct.Mol.Biol., 26, 2019
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6QOL
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 15 (6-quinoxalinamine) | | Descriptor: | quinoxalin-6-amine, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-12 | | Release date: | 2020-02-26 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.903 Å) | | Cite: | Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification.
Nucleic Acids Res., 48, 2020
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5A4T
 | | DYRK1A IN COMPLEX WITH NITRILE BENZOTHIAZOLE FRAGMENT | | Descriptor: | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION- REGULATED KINASE 1A, N-(6-CYANO-3H-1,3-BENZOTHIAZOL-2-YLIDENE)ETHANAMIDE | | Authors: | Rothweiler, U. | | Deposit date: | 2015-06-15 | | Release date: | 2016-06-29 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
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9E30
 | | Discovery of Potent, Highly Selective and Efficacious SMARCA2 Degraders - Compound 13 | | Descriptor: | (12'S)-4'-chloro-10'-(piperidin-4-yl)-5'H-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazolin]-5'-one, ACETATE ION, Isoform Short of Probable global transcription activator SNF2L2, ... | | Authors: | Strickland, C, Rice, C. | | Deposit date: | 2024-10-23 | | Release date: | 2024-12-18 | | Last modified: | 2025-02-05 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of Potent, Highly Selective, and Efficacious SMARCA2 Degraders.
J.Med.Chem., 68, 2025
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8SLO
 | | Plasmodium falciparum M1 aminopeptidase bound to selective inhibitor MIPS2673 | | Descriptor: | 2-hydroxy-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-2-methylpropanamide, GLYCEROL, M1 family aminopeptidase, ... | | Authors: | McGowan, S.M, Drinkwater, N. | | Deposit date: | 2023-04-24 | | Release date: | 2024-04-03 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Chemoproteomics validates selective targeting of Plasmodium M1 alanyl aminopeptidase as an antimalarial strategy.
Elife, 13, 2024
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6QOR
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 21 (2-Amino-3-nitrophenol) | | Descriptor: | 2-azanyl-3-nitro-phenol, SULFATE ION, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-12 | | Release date: | 2020-02-26 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.671 Å) | | Cite: | Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification.
Nucleic Acids Res., 48, 2020
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8BOH
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 8 | | Descriptor: | 4-methyl-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide, Ephrin type-A receptor 2 | | Authors: | Linhard, V, Witt, K, Gande, S, Wollenhaupt, J, Lennartz, F, Weiss, M.S, Schwalbe, H. | | Deposit date: | 2022-11-15 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor.
Chemistry, 29, 2023
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6QP6
 | | Cryo-EM structure of calcium-bound mTMEM16F lipid scramblase in digitonin | | Descriptor: | 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Anoctamin-6, CALCIUM ION | | Authors: | Alvadia, C, Lim, N.K, Clerico Mosina, V, Oostergetel, G.T, Dutzler, R, Paulino, C. | | Deposit date: | 2019-02-13 | | Release date: | 2019-03-06 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Cryo-EM structures and functional characterization of the murine lipid scramblase TMEM16F.
Elife, 8, 2019
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8BCE
 | | Human Brr2 Helicase Region in complex with C-tail deleted Jab1 and compound 76 | | Descriptor: | 1,2-ETHANEDIOL, N-methoxybenzenesulfonamide, Pre-mRNA-processing-splicing factor 8, ... | | Authors: | Vester, K, Loll, B, Wahl, M.C. | | Deposit date: | 2022-10-15 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Conformation-dependent ligand hot spots in the spliceosomal RNA helicase BRR2.
Acta Crystallogr D Struct Biol, 79, 2023
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8BCG
 | | Human Brr2 Helicase Region in complex with C-tail deleted Jab1 and compound 86 | | Descriptor: | 1,2-ETHANEDIOL, 4-chloranyl-~{N}-methoxy-~{N}-methyl-benzenesulfonamide, Pre-mRNA-processing-splicing factor 8, ... | | Authors: | Vester, K, Loll, B, Wahl, M.C. | | Deposit date: | 2022-10-15 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Conformation-dependent ligand hot spots in the spliceosomal RNA helicase BRR2.
Acta Crystallogr D Struct Biol, 79, 2023
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6UEE
 | | Pseudomonas aeruginosa LpxA Complex Structure with Ligand | | Descriptor: | 4-(naphthalen-1-yl)-4-oxobutanoic acid, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, GLYCEROL | | Authors: | Chen, Y, Kroeck, K, Sacco, M. | | Deposit date: | 2019-09-20 | | Release date: | 2019-11-13 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of dual-activity small-molecule ligands of Pseudomonas aeruginosa LpxA and LpxD using SPR and X-ray crystallography.
Sci Rep, 9, 2019
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9J0T
 | | Crystal Structure of Sortase E mutant - C222A from Thermobifida fusca | | Descriptor: | 1,2-ETHANEDIOL, Peptidase C60, sortase A and B, ... | | Authors: | Sharma, V, Murmu, S, Roy, R.P, Krishnan, V. | | Deposit date: | 2024-08-02 | | Release date: | 2025-08-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal Structure of Sortase E mutant - C222A from Thermobifida fusca
To Be Published
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