Structure of PDB 6kla Chain A Binding Site BS01

Receptor Information
>6kla Chain A (length=309) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVQWKVVEEINGNNYVYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKV
VEATAYGLIKSDAAMTVAVKMLKPSAHLTEREALMSELKVLSYLGNHMNI
VNLLGACTIGGPTLVITEYCCYGDLLNFLRRKRDSEDDELALDLEDLLSF
SYQVAKGMAFLASKNCIHRDLAARNILLTHGRITKICDFGLARDIKNDSN
YVVKGNARLPVKWMAPESIFNCVYTFESDVWSYGIFLWELFSLGSSPYPG
MPVDSKFYKMIKEGFRMLSPEHAPAEMYDIMKTCWDADPLKRPTFKQIVQ
LIEKQISES
Ligand information
Ligand IDDJX
InChIInChI=1S/C19H23N7S/c1-3-25-8-10-26(11-9-25)18-12-17(22-14(2)23-18)24-19-21-13-16(27-19)15-4-6-20-7-5-15/h4-7,12-13H,3,8-11H2,1-2H3,(H,21,22,23,24)
InChIKeyMBWHJBDHRADERX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1CCN(CC1)c2cc(nc(n2)C)Nc3ncc(s3)c4ccncc4
CACTVS 3.385CCN1CCN(CC1)c2cc(Nc3sc(cn3)c4ccncc4)nc(C)n2
FormulaC19 H23 N7 S
NameN-[6-(4-ethylpiperazin-1-yl)-2-methyl-pyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;
6-(4-ethylpiperazin-1-yl)-2-methyl-N-(5-(pyridin-4-yl)thiazol-2-yl)pyrimidin-4-amine
ChEMBLCHEMBL4596788
DrugBank
ZINC
PDB chain6kla Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6kla Identification of a Multitargeted Tyrosine Kinase Inhibitor for the Treatment of Gastrointestinal Stromal Tumors and Acute Myeloid Leukemia.
Resolution2.109 Å
Binding residue
(original residue number in PDB)		T670 Y672 C673 G676 L799 D810 F811
Binding residue
(residue number reindexed from 1)		T117 Y119 C120 G123 L177 D188 F189
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.25,IC50=56nM
Enzymatic activity
Catalytic site (original residue number in PDB) D792 R796 N797 D810
Catalytic site (residue number reindexed from 1) D170 R174 N175 D188
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0004714 transmembrane receptor protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007169 cell surface receptor protein tyrosine kinase signaling pathway

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6kla, PDBe:6kla, PDBj:6kla
PDBsum6kla
PubMed31721578
UniProtP10721|KIT_HUMAN Mast/stem cell growth factor receptor Kit (Gene Name=KIT)

[Back to BioLiP]