Structure of PDB 4xv3 Chain A Binding Site BS01

Receptor Information
>4xv3 Chain A (length=244) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDWEIPDGQITVGQRIGSGTVYKGKWHGDVAVKMLNVPTPQQLQAFKNEV
GVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHASETKFEMKK
LIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGSGSILW
MAPEVIRNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIEMVGRGS
LSPDLSKVRSNCPKRMKRLMAECLKKKRDERPSFPRILAEIEEL
Ligand information
Ligand IDP02
InChIInChI=1S/C20H25FN6O2S2/c1-6-27(5)31(28,29)26-13-9-7-8-12(15(13)21)16-17(14-10-11-23-19(22)24-14)30-18(25-16)20(2,3)4/h7-11,26H,6H2,1-5H3,(H2,22,23,24)
InChIKeyYBUJMZKTOUBMGW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCN(C)[S](=O)(=O)Nc1cccc(c1F)c2nc(sc2c3ccnc(N)n3)C(C)(C)C
ACDLabs 12.01O=S(=O)(N(CC)C)Nc3c(F)c(c1nc(sc1c2nc(ncc2)N)C(C)(C)C)ccc3
OpenEye OEToolkits 1.7.6CCN(C)S(=O)(=O)Nc1cccc(c1F)c2c(sc(n2)C(C)(C)C)c3ccnc(n3)N
FormulaC20 H25 F N6 O2 S2
NameN'-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-N-ethyl-N-methylsulfuric diamide
ChEMBL
DrugBank
ZINCZINC000263621253
PDB chain4xv3 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xv3 RAF inhibitors that evade paradoxical MAPK pathway activation.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V471 A481 L505 L514 T529 W531 F583 D594 F595
Binding residue
(residue number reindexed from 1)		V21 A31 L53 L62 T77 W79 F131 D142 F143
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.92,IC50=0.012uM
Enzymatic activity
Catalytic site (original residue number in PDB) D576 K578 N580 N581 D594 S616
Catalytic site (residue number reindexed from 1) D124 K126 N128 N129 D142 S147
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:4xv3, PDBe:4xv3, PDBj:4xv3
PDBsum4xv3
PubMed26466569
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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