Structure of PDB 4yht Chain B Binding Site BS01

Receptor Information
>4yht Chain B (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAF
KNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHTNETKF
EMTKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLA
TVKSGSILWMAPEVIRMQDPYSFQSDVYAFGIVLYELMTGQLPYSNINNR
DQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPTFPQILA
SIETLARS
Ligand information
Ligand ID4EF
InChIInChI=1S/C17H19ClN6O3S/c1-19-28(25,26)11-2-3-14(24-4-6-27-7-5-24)13(8-11)23-17-15-12(18)9-20-16(15)21-10-22-17/h2-3,8-10,19H,4-7H2,1H3,(H2,20,21,22,23)
InChIKeyLINMNMJCBXXKNC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c43c(Nc2c(N1CCOCC1)ccc(c2)S(=O)(=O)NC)ncnc3ncc4Cl
OpenEye OEToolkits 1.9.2CNS(=O)(=O)c1ccc(c(c1)Nc2c3c(c[nH]c3ncn2)Cl)N4CCOCC4
CACTVS 3.385CN[S](=O)(=O)c1ccc(N2CCOCC2)c(Nc3ncnc4[nH]cc(Cl)c34)c1
FormulaC17 H19 Cl N6 O3 S
Name3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide
ChEMBLCHEMBL3814798
DrugBank
ZINCZINC000204911638
PDB chain4yht Chain B Residue 802 [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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PDB4yht GSK114: A selective inhibitor for elucidating the biological role of TNNI3K.
Resolution3.05 Å
Binding residue
(original residue number in PDB)		I462 V470 A480 K482 T528 W530 C531 N579 F582 D593
Binding residue
(residue number reindexed from 1)		I15 V23 A33 K35 T81 W83 C84 N132 F135 D146
Annotation score1
Binding affinityBindingDB: IC50=0.600000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D575 K577 N579 N580 D593 S615
Catalytic site (residue number reindexed from 1) D128 K130 N132 N133 D146 S156
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
View graph for
Biological Process
External links
PDB RCSB:4yht, PDBe:4yht, PDBj:4yht
PDBsum4yht
PubMed27246618
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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