Structure of PDB 8c7y Chain A Binding Site BS01

Receptor Information
>8c7y Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQA
FKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHASETK
FEMKKLIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGL
ATEKSRWSGSHQFEQLSGSILWMAPEVIRMQDSNPYSFQSDVYAFGIVLY
ELMTGQLPYSNINNRDQIIEMVGRGSLSPDLSKVRSNCPKRMKRLMAECL
KKKRDERPSFPRILAEIEELARELS
Ligand information
Ligand IDTXV
InChIInChI=1S/C25H17ClF2N4O2/c1-25(2,12-29)14-5-3-4-13(8-14)24(34)32-19-7-6-18(27)20(21(19)28)22(33)17-11-31-23-16(17)9-15(26)10-30-23/h3-11H,1-2H3,(H,30,31)(H,32,34)
InChIKeyGCVULUAJPYRJHT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(c(c2F)C(=O)c3c[nH]c4c3cc(cn4)Cl)F
CACTVS 3.385CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(F)c(c2F)C(=O)c3c[nH]c4ncc(Cl)cc34
FormulaC25 H17 Cl F2 N4 O2
Name~{N}-[3-[(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-bis(fluoranyl)phenyl]-3-(2-cyanopropan-2-yl)benzamide
ChEMBL
DrugBank
ZINC
PDB chain8c7y Chain A Residue 819 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8c7y Design, synthesis and characterisation of a novel type II B-RAF paradox breaker inhibitor.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		A481 K483 E501 L514 T529 W531 C532 H574 I592 G593 D594 F595
Binding residue
(residue number reindexed from 1)		A34 K36 E54 L67 T82 W84 C85 H127 I145 G146 D147 F148
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:8c7y, PDBe:8c7y, PDBj:8c7y
PDBsum8c7y
PubMed36878151
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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