Structure of PDB 6cad Chain A Binding Site BS01

Receptor Information
>6cad Chain A (length=249) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWEIPDGQITVGQRIGSSFGTVYKGKWHGDVAVKMLNAPTPQQLQAFKNE
VGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHASETKFEMK
KLIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGSGSIL
WMAPEVIRMPYSFQSDVYAFGIVLYELMTGQLPYSNINRDQIIEMVGRGS
LSPDLSKVRSNCPKRMKRLMAECLKKKRDERPSFPRILAEIEELARELS
Ligand information
Ligand IDEU4
InChIInChI=1S/C26H19F3N6/c1-15(2)35-25-23(24(30)32-14-33-25)21(34-35)10-9-16-5-3-6-17-12-22(31-13-20(16)17)18-7-4-8-19(11-18)26(27,28)29/h3-8,11-15H,1-2H3,(H2,30,32,33)
InChIKeyOFBWCZMTFNTSHE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)n1c2c(c(n1)C#Cc3cccc4c3cnc(c4)c5cccc(c5)C(F)(F)F)c(ncn2)N
ACDLabs 12.01c34c(C#Cc2c1c(ncnc1N)n(C(C)C)n2)cccc3cc(nc4)c5cc(ccc5)C(F)(F)F
CACTVS 3.385CC(C)n1nc(C#Cc2cccc3cc(ncc23)c4cccc(c4)C(F)(F)F)c5c(N)ncnc15
FormulaC26 H19 F3 N6
Name1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL4247506
DrugBank
ZINC
PDB chain6cad 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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PDB6cad Effects of rigidity on the selectivity of protein kinase inhibitors.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		A481 K483 E501 L514 I527 T529 W531 C532 H574 G593 D594 F595
Binding residue
(residue number reindexed from 1)		A32 K34 E50 L63 I76 T78 W80 C81 H123 G142 D143 F144
Annotation score1
Binding affinityBindingDB: IC50=>10000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D576 K578 N580 N581 D594 S616
Catalytic site (residue number reindexed from 1) D125 K127 N129 N130 D143 S148
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:6cad, PDBe:6cad, PDBj:6cad
PDBsum6cad
PubMed29407977
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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