5NND
 
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H3K9ac/K14ac) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Histone H3 | | Authors: | Filippakopoulos, P, Picaud, S, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | Deposit date: | 2017-04-08 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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5NNE
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated TOP2A peptide (K1201ac/K1204ac) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, GKA(ALY)GK(ALY)TQMY | | Authors: | Filippakopoulos, P, Picaud, S, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | Deposit date: | 2017-04-08 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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5NNC
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H3K9ac/K14ac) | | Descriptor: | Bromodomain-containing protein 4, Histone H3 | | Authors: | Filippakopoulos, P, Picaud, S, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | Deposit date: | 2017-04-08 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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5NNG
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated SRPK1 peptide (K585ac) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, VAG(ALY)YS(ALY)EFFY | | Authors: | Filippakopoulos, P, Picaud, S, Newman, J, Sorrell, F, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-04-08 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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7RRD
 | | IDO1 IN COMPLEX WITH COMPOUND S-1 | | Descriptor: | 3-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide, Indoleamine 2,3-dioxygenase 1 | | Authors: | Lesburg, C.A. | | Deposit date: | 2021-08-09 | | Release date: | 2022-08-24 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Oxetane promise delivered: discovery of long acting IDO1 inhibitors suitable for Q3W oral or parenteral dosing
To Be Published
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7SJS
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6G0Q
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated GATA1 peptide (K312ac/K315ac) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Erythroid transcription factor | | Authors: | Filippakopoulos, P, Picaud, S, Newman, J, Sorrell, F, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | Deposit date: | 2018-03-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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6G0R
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated POLR2A peptide (K775ac/K778ac) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DNA-directed RNA polymerase II subunit RPB1 | | Authors: | Filippakopoulos, P, Picaud, S, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | Deposit date: | 2018-03-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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6G0O
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated ATRX peptide (K1030ac/K1033ac) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Transcriptional regulator ATRX | | Authors: | Filippakopoulos, P, Picaud, S, Newman, J, Sorrell, F, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | Deposit date: | 2018-03-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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6G0P
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated E2F1 peptide (K117ac/K120ac) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Transcription factor E2F1 | | Authors: | Filippakopoulos, P, Picaud, S, Krojer, T, Sorrell, F, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | Deposit date: | 2018-03-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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7RRC
 | | IDO1 IN COMPLEX WITH COMPOUND 14 | | Descriptor: | Indoleamine 2,3-dioxygenase 1, N-(4-fluorophenyl)-3-{4-[4-(hydroxymethyl)-6-(trifluoromethyl)pyridin-3-yl]phenyl}oxetane-3-carboxamide | | Authors: | Lesburg, C.A. | | Deposit date: | 2021-08-09 | | Release date: | 2022-03-16 | | Last modified: | 2022-05-11 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Oxetane Promise Delivered: Discovery of Long-Acting IDO1 Inhibitors Suitable for Q3W Oral or Parenteral Dosing.
J.Med.Chem., 65, 2022
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7RRB
 | | IDO1 IN COMPLEX WITH COMPOUND 9 | | Descriptor: | 3-[4-(6-cyclopropylpyridin-3-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide, Indoleamine 2,3-dioxygenase 1 | | Authors: | Lesburg, C.A. | | Deposit date: | 2021-08-09 | | Release date: | 2022-03-16 | | Last modified: | 2022-05-11 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Oxetane Promise Delivered: Discovery of Long-Acting IDO1 Inhibitors Suitable for Q3W Oral or Parenteral Dosing.
J.Med.Chem., 65, 2022
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6G0S
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated SIRT7 peptide (K272ac/K275ac) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, NAD-dependent protein deacetylase sirtuin-7 | | Authors: | Filippakopoulos, P, Picaud, S, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | Deposit date: | 2018-03-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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2MMM
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7NAB
 | | Crystal structure of human neutralizing mAb CV3-25 binding to SARS-CoV-2 S MPER peptide 1140-1165 | | Descriptor: | CITRIC ACID, CV3-25 Fab Heavy Chain, CV3-25 Fab Light Chain, ... | | Authors: | Chen, Y, Tolbert, W.D, Pazgier, M. | | Deposit date: | 2021-06-21 | | Release date: | 2021-12-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural basis and mode of action for two broadly neutralizing antibodies against SARS-CoV-2 emerging variants of concern.
Cell Rep, 38, 2022
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8GF2
 | | Crystal structure of SARS-CoV-2 receptor binding domain in complex with antibodies eCR3022.20 and CC12.3 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CC12.3 Fab heavy chain, ... | | Authors: | Yuan, M, Zhu, X, Wilson, I.A. | | Deposit date: | 2023-03-07 | | Release date: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.851 Å) | | Cite: | Broadening a SARS-CoV-1-neutralizing antibody for potent SARS-CoV-2 neutralization through directed evolution.
Sci.Signal., 16, 2023
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8ECQ
 | | Bovine Fab 2G3 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2G3 Fab Heavy chain, 2G3 Fab Light chain, ... | | Authors: | Stanfield, R.L, Wilson, I.A. | | Deposit date: | 2022-09-02 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The smallest functional antibody fragment: Ultralong CDR H3 antibody knob regions potently neutralize SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8ECZ
 | | Bovine Fab 4C1 | | Descriptor: | 4C1 Fab heavy chain, 4C1 Fab light chain, PHOSPHATE ION | | Authors: | Stanfield, R.L, Wilson, I.A. | | Deposit date: | 2022-09-02 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | The smallest functional antibody fragment: Ultralong CDR H3 antibody knob regions potently neutralize SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8ECV
 | | Bovine Fab 2F12 | | Descriptor: | 2F12 Fab Heavy chain, 2F12 Fab Light chain | | Authors: | Stanfield, R.L, Wilson, I.A. | | Deposit date: | 2022-09-02 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | The smallest functional antibody fragment: Ultralong CDR H3 antibody knob regions potently neutralize SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8ED1
 | | Bovine Fab 5C1 | | Descriptor: | 5C1 Fab heavy chain, 5C1 Fab light chain, GLYCEROL, ... | | Authors: | Stanfield, R.L, Wilson, I.A. | | Deposit date: | 2022-09-02 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | The smallest functional antibody fragment: Ultralong CDR H3 antibody knob regions potently neutralize SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8EDF
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6BS8
 | | The class 3 DnaB intein from Mycobacterium smegmatis | | Descriptor: | Replicative DNA helicase | | Authors: | Li, Z, Kelley, D.S, Banavali, N, Belfort, M, Li, H. | | Deposit date: | 2017-12-01 | | Release date: | 2018-11-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Mycobacterial DnaB helicase intein as oxidative stress sensor.
Nat Commun, 9, 2018
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7AVQ
 | | Crystal structure of haspin in complex with disubstituted imidazo[1,2- b]pyridazine inhibitor (compound 12) | | Descriptor: | (2~{R})-2-[[3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, GLYCEROL, ... | | Authors: | Chaikuad, A, Bonnet, P, Routier, S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-05 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Design of new disubstituted imidazo[1,2- b ]pyridazine derivatives as selective Haspin inhibitors. Synthesis, binding mode and anticancer biological evaluation.
J Enzyme Inhib Med Chem, 35, 2020
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6C00
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8S8C
 | | Structure of Kras in complex with inhibitor MK-1084 | | Descriptor: | (5aSa,17aRa)- 20-Chloro-2-[(2S,5R)-2,5-dimethyl-4-(prop-2-enoyl)piperazin-1-yl]-14,17-difluoro-6-(propan-2-yl)-11,12-dihydro-4H-1,18-(ethanediylidene)pyrido[4,3-e]pyrimido[1,6-g][1,4,7,9]benzodioxadiazacyclododecin-4-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Day, P.J, Cleasby, A. | | Deposit date: | 2024-03-06 | | Release date: | 2024-07-10 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of MK-1084: An Orally Bioavailable and Low-Dose KRAS G12C Inhibitor.
J.Med.Chem., 67, 2024
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