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Structure paper

TitleProfiling and Optimizing Targeted Covalent Inhibitors through EGFR-Guided Studies.
Journal, issue, pagesJ. Med. Chem., Vol. 68, Page 17917-17932, Year 2025
Publish dateJan 10, 2025 (structure data deposition date)
AuthorsDamghani, T. / Chitnis, S.P. / Abidakun, O.A. / Patel, K.B. / Lin, K.S. / Ouellette, E.A. / Lantry, A.M. / Heppner, D.E.
External linksJ. Med. Chem. / PubMed:40801664
MethodsX-ray diffraction
Resolution1.93 - 2.75 Å
Structure data

PDB-9msr:
BDTX-1535 in complex with WT EGFR
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

PDB-9mss:
Limertinib in complex with WT EGFR
Method: X-RAY DIFFRACTION / Resolution: 2.09 Å

PDB-9mst:
Befotertinib in complex with WT EGFR
Method: X-RAY DIFFRACTION / Resolution: 2.57 Å

PDB-9nhw:
Oritinib in complex with WT EGFR
Method: X-RAY DIFFRACTION / Resolution: 2.73 Å

PDB-9nis:
Alflutinib in complex with WT EGFR
Method: X-RAY DIFFRACTION / Resolution: 2.23 Å

PDB-9nj7:
Almonertinib in complex with WT EGFR
Method: X-RAY DIFFRACTION / Resolution: 2.53 Å

PDB-9njn:
YK-029a in complex with WT EGFR
Method: X-RAY DIFFRACTION / Resolution: 2.24 Å

PDB-9nm0:
AZ5104 (metabolite of AZD9291) in complex with WT EGFR
Method: X-RAY DIFFRACTION / Resolution: 2.59 Å

PDB-9os6:
Canertinib (CI-1033) in complex with wild-type EGFR
Method: X-RAY DIFFRACTION / Resolution: 2.75 Å

Chemicals

PDB-1brc:
RELOCATING A NEGATIVE CHARGE IN THE BINDING POCKET OF TRYPSIN

ChemComp-HOH:
WATER

PDB-1byo:
WILD-TYPE PLASTOCYANIN FROM SILENE

PDB-1byn:
SOLUTION STRUCTURE OF THE CALCIUM-BOUND FIRST C2-DOMAIN OF SYNAPTOTAGMIN I

PDB-1byd:
CRYSTAL STRUCTURES OF SOYBEAN BETA-AMYLASE REACTED WITH BETA-MALTOSE AND MALTAL: ACTIVE SITE COMPONENTS AND THEIR APPARENT ROLE IN CATALYSIS


PDB Unreleased entry

PDB-1byk: Unknown entry

PDB-1byl:
BLEOMYCIN RESISTANCE PROTEIN FROM STREPTOALLOTEICHUS HINDUSTANUS

PDB-1bys:
CRYSTAL STRUCTURE OF NUC COMPLEXED WITH TUNGSTATE

ChemComp-VO7:
N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide

PDB-1cea:
THE STRUCTURE OF THE NON-COVALENT COMPLEX OF RECOMBINANT KRINGLE 1 DOMAIN OF HUMAN PLASMINOGEN WITH EACA (EPSILON-AMINOCAPROIC ACID)

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/INHIBITOR / Signaling / Cancer / Inhibitor / TRANSFERASE-INHIBITOR complex / TRANSFERASE / Kinase / Drug Discovery / Drug Development / Drug Resistance / Drug Resistance. / Cancer Drugs / Drug Toxicity / Covalent

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