Structure of PDB 7p3v Chain B Binding Site BS01

Receptor Information
>7p3v Chain B (length=272) 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
KKKRDERPSFPRILAEIEELAR
Ligand information
Ligand ID5I4
InChIInChI=1S/C23H19F3N6O3S2/c24-12-4-5-14(25)18(10-12)37(33,34)32-15-3-1-2-13(19(15)26)20-21(16-6-7-29-23(27)30-16)36-22(31-20)17-11-35-9-8-28-17/h1-7,10,17,28,32H,8-9,11H2,(H2,27,29,30)/t17-/m0/s1
InChIKeySQCVSCOLOVRLEJ-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)NS(=O)(=O)c2cc(ccc2F)F)F)c3c(sc(n3)C4COCCN4)c5ccnc(n5)N
CACTVS 3.385Nc1nccc(n1)c2sc(nc2c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F)[CH]5COCCN5
CACTVS 3.385Nc1nccc(n1)c2sc(nc2c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F)[C@@H]5COCCN5
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)NS(=O)(=O)c2cc(ccc2F)F)F)c3c(sc(n3)[C@@H]4COCCN4)c5ccnc(n5)N
FormulaC23 H19 F3 N6 O3 S2
Name~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain7p3v Chain B Residue 801 [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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PDB7p3v Structure-Based and Knowledge-Informed Design of B-Raf Inhibitors Devoid of Deleterious PXR Binding.
Resolution2.37 Å
Binding residue
(original residue number in PDB)		I463 G464 V471 A481 K483 L505 L514 F516 I527 T529 W531 C532 F583 G593 D594 F595
Binding residue
(residue number reindexed from 1)		I16 G17 V24 A34 K36 L58 L67 F69 I80 T82 W84 C85 F136 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

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Molecular Function
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Biological Process
External links
PDB RCSB:7p3v, PDBe:7p3v, PDBj:7p3v
PDBsum7p3v
PubMed34958586
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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