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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6BPM
 | | The crystal structure of the Ferric-Catecholate import receptor Fiu from K12 E. coli: Closed form (C21) | | Descriptor: | (20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,9,12,15,18-HEXAOXAHENICOSANE-1,20-DIOL, Catecholate siderophore receptor Fiu, octyl beta-D-glucopyranoside | | Authors: | Grinter, R. | | Deposit date: | 2017-11-23 | | Release date: | 2018-11-28 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The structure of the bacterial iron-catecholate transporter Fiu suggests that it imports substrates via a two-step mechanism.
J.Biol.Chem., 2019
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6SJQ
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3HUH
 | | The structure of biphenyl-2,3-diol 1,2-dioxygenase iii-related protein from salmonella typhimurium | | Descriptor: | Virulence protein STM3117 | | Authors: | Fedorov, A.A, Fedorov, E.V, Toro, R, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2009-06-14 | | Release date: | 2009-06-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The structure of biphenyl-2,3-diol 1,2-dioxygenase iii-related protein from salmonella typhimurium
To be Published
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5WPI
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9J0G
 | | Crystal structure of RhoA-TP1001 complex | | Descriptor: | (1~{R})-1-(3-ethylphenyl)ethane-1,2-diol, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Zhu, L, Li, H, Chang, L, Hu, X. | | Deposit date: | 2024-08-02 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Crystal structure of RhoA-TP1001 complex
To Be Published
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5B2V
 | | Crystal Structure of P450BM3 with N-perfluorohexanoyl-L-tryptophan | | Descriptor: | (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,6-undecakis(fluoranyl)hexanoylamino]propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Cong, Z, Shoji, O, Kasai, C, Sugimoto, H, Shiro, Y, Watanabe, Y. | | Deposit date: | 2016-02-03 | | Release date: | 2017-02-08 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of P450BM3 with decoy molecules
to be published
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6MOG
 | | Dimeric DARPin C_R3 | | Descriptor: | 1,2-ETHANEDIOL, DARPin C_R3, TRIETHYLENE GLYCOL | | Authors: | Jude, K.M, Mohan, K, Garcia, K.C. | | Deposit date: | 2018-10-04 | | Release date: | 2019-06-05 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Topological control of cytokine receptor signaling induces differential effects in hematopoiesis.
Science, 364, 2019
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5GWI
 | | Structure of a Human topoisomerase IIbeta fragment in complex with DNA and E7873R | | Descriptor: | DNA (5'-D(P*AP*GP*CP*CP*GP*AP*GP*C)-3'), DNA (5'-D(P*TP*GP*CP*AP*GP*CP*TP*CP*GP*GP*CP*T)-3'), DNA topoisomerase 2-beta, ... | | Authors: | Wang, Y.R, Chen, S.F, Wu, C.C, Chan, N.L. | | Deposit date: | 2016-09-12 | | Release date: | 2017-08-23 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.737 Å) | | Cite: | Producing irreversible topoisomerase II-mediated DNA breaks by site-specific Pt(II)-methionine coordination chemistry
Nucleic Acids Res., 45, 2017
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7ZK2
 | | Crystal Structure of human Brachyury G177D variant in complex with CSC027898502 | | Descriptor: | N-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]ethanamide, PHOSPHATE ION, T-box transcription factor T | | Authors: | Newman, J.A, Gavard, A, Aitkenhead, H, Imprachim, N, Sherestha, L, Burgess-Brown, N.A, von Delft, F, Bountra, C, Gileadi, O. | | Deposit date: | 2022-04-12 | | Release date: | 2022-06-22 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural insights into human brachyury DNA recognition and discovery of progressible binders for cancer therapy.
Nat Commun, 16, 2025
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6GBW
 | | Thrombin in complex with MI2100 ((S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-L-arginyl)pyrrolidine-2-carboxamide) | | Descriptor: | (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Sandner, A, Heine, A, Klebe, G. | | Deposit date: | 2018-04-16 | | Release date: | 2019-04-24 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
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5UL4
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3RPB
 | | THE C2B-DOMAIN OF RABPHILIN: STRUCTURAL VARIATIONS IN A JANUS-FACED DOMAIN | | Descriptor: | RABPHILIN 3-A | | Authors: | Ubach, J, Garcia, J, Nittler, M.P, Sudhof, T.C, Rizo, J. | | Deposit date: | 1999-04-19 | | Release date: | 1999-12-23 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Structure of the Janus-faced C2B domain of rabphilin.
Nat.Cell Biol., 1, 1999
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5B2X
 | | Crystal Structure of P450BM3 mutant with N-perfluoroheptanoyl-L-tryptophan | | Descriptor: | (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecakis(fluoranyl)heptanoylamino]propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, DIMETHYL SULFOXIDE, ... | | Authors: | Cong, Z, Shoji, O, Kasai, C, Sugimoto, H, Shiro, Y, Watanabe, Y. | | Deposit date: | 2016-02-03 | | Release date: | 2017-02-08 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of P450BM3 with decoy molecules
to be published
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9FL7
 | | Cryo-EM structure of human AK2 bound to reduced human AIFM1 (residues 102-613), class 3 | | Descriptor: | Adenylate kinase 2, mitochondrial, Apoptosis-inducing factor 1, ... | | Authors: | Lauer, S.M, Spahn, C.M.T, Schwefel, D. | | Deposit date: | 2024-06-04 | | Release date: | 2025-05-14 | | Last modified: | 2025-07-16 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | An NADH-controlled gatekeeper of ATP synthase.
Mol.Cell, 85, 2025
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5CP4
 | | CRYOGENIC STRUCTURE OF P450CAM | | Descriptor: | CAMPHOR, CYTOCHROME P450CAM, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 1998-05-28 | | Release date: | 1998-09-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Understanding the role of the essential Asp251 in cytochrome p450cam using site-directed mutagenesis, crystallography, and kinetic solvent isotope effect.
Biochemistry, 37, 1998
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7CMZ
 | | Crystal Structure of BRCT7/8 in Complex with the APS Motif of PHF8 | | Descriptor: | DNA topoisomerase 2-binding protein 1, Histone lysine demethylase PHF8, POTASSIUM ION, ... | | Authors: | Che, S.Y, Ma, S, Cao, C, Yao, Z, Shi, L, Yang, N. | | Deposit date: | 2020-07-29 | | Release date: | 2021-03-17 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.695 Å) | | Cite: | PHF8-promoted TOPBP1 demethylation drives ATR activation and preserves genome stability.
Sci Adv, 7, 2021
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3K5X
 | | Crystal structure of dipeptidase from Streptomics coelicolor complexed with phosphinate pseudodipeptide L-Ala-D-Asp at 1.4A resolution. | | Descriptor: | Dipeptidase, ZINC ION, phosphinate pseudodipeptide L-Ala-D-Asp | | Authors: | Fedorov, A.A, Fedorov, E.V, Cummings, J, Raushel, F.M, Almo, S.C. | | Deposit date: | 2009-10-08 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure, mechanism, and substrate profile for Sco3058: the closest bacterial homologue to human renal dipeptidase .
Biochemistry, 49, 2010
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6SKJ
 | | DeltaC2 C-terminal truncation of HsNMT1 in complex with MyrCoA and GNCFSKPR substrates | | Descriptor: | Apoptosis-inducing factor 3, COENZYME A, GLYCEROL, ... | | Authors: | Dian, C, Riviere, F.B, Asensio, T, Giglione, C, Meinnel, T. | | Deposit date: | 2019-08-15 | | Release date: | 2020-03-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | High-resolution snapshots of human N-myristoyltransferase in action illuminate a mechanism promoting N-terminal Lys and Gly myristoylation.
Nat Commun, 11, 2020
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6SPK
 | | A4V MUTANT OF HUMAN SOD1 WITH EBSELEN DERIVATIVE 6 | | Descriptor: | 2-selanyl-~{N}-[3-[4-(trifluoromethyl)phenyl]phenyl]benzamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Chantadul, V, Amporndanai, K, Wright, G, Shahid, M, Antonyuk, S, Hasnain, S. | | Deposit date: | 2019-09-01 | | Release date: | 2020-03-18 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Ebselen as template for stabilization of A4V mutant dimer for motor neuron disease therapy.
Commun Biol, 3, 2020
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9FDH
 | | Closed Human phosphoglycerate kinase complex with BPG and ADP produced by cross-soaking a TSA crystal | | Descriptor: | 1,3-BISPHOSPHOGLYCERIC ACID, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ... | | Authors: | Cliff, M.J, Waltho, J.P, Bowler, M.W, Baxter, N.J, Bisson, C, Blackburn, G.M. | | Deposit date: | 2024-05-17 | | Release date: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.756 Å) | | Cite: | The role of magnesium in catalysis by phosphoglycerate kinase
To be published
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6E37
 | | O-GlcNAc Transferase in complex with covalent inhibitor | | Descriptor: | (2S,3R,4R,5S,6R)-3-[(2E)-but-2-enoylamino]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name), O-GlcNAc transferase subunit p110, TYR-PRO-GLY-GLY-SER-THR-PRO-VAL-SER-SER-ALA-ASN | | Authors: | Li, H, Jiang, J. | | Deposit date: | 2018-07-13 | | Release date: | 2019-11-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.531 Å) | | Cite: | Targeted covalent inhibition of O-GlcNAc transferase in cells.
Chem.Commun.(Camb.), 55, 2019
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6FU5
 | | Structure of the kinase domain of human RIPK2 in complex with the inhibitor CSLP18 | | Descriptor: | Receptor-interacting serine/threonine-protein kinase 2, ~{N}-[5-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-2-methoxy-phenyl]propane-1-sulfonamide | | Authors: | Pinkas, D.M, Bufton, J.C, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2018-02-26 | | Release date: | 2018-04-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.26 Å) | | Cite: | Small molecule inhibitors reveal an indispensable scaffolding role of RIPK2 in NOD2 signaling.
EMBO J., 37, 2018
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5ZOL
 | | Crystal structure of a three sites mutantion of FSAA complexed with HA and product | | Descriptor: | (3S,4S)-3,4-dihydroxy-4-(thiophen-2-yl)butan-2-one, 1-hydroxypropan-2-one, CHLORIDE ION, ... | | Authors: | Wu, L, Yang, X.H, Yu, H.W, Zhou, J.H. | | Deposit date: | 2018-04-13 | | Release date: | 2019-06-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.172 Å) | | Cite: | The engineering of decameric d-fructose-6-phosphate aldolase A by combinatorial modulation of inter- and intra-subunit interactions.
Chem.Commun.(Camb.), 56, 2020
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6FUI
 | | Complement factor D in complex with the inhibitor 3-((3-((3-(aminomethyl)phenyl)amino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)phenol | | Descriptor: | (1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid, Complement factor D | | Authors: | Mac Sweeney, A, Ostermann, N, Vulpetti, A, Maibaum, J, Erbel, P, Lorthiois, E, Yoon, T, Randl, S, Ruedisser, S. | | Deposit date: | 2018-02-27 | | Release date: | 2018-06-06 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
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