Structure of PDB 7khj Chain B Binding Site BS01

Receptor Information
>7khj Chain B (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDPTQLPYDHKWEFPRNRLSFGKTLGGKVVEATAQGLIKSDAAMTVAVKM
LKPSTEREALMSELKVLSYLGNHENIVNLLGACTHGGPTLVITEYCCYGD
LLNFLDLEDLLSFSYQVAKGMAFLASKNCIHRDLAARNILLTITKICDFG
LARVISNYVDKGNARLPVKWMAPESIFNSVYTFESDVWSYGIFLWELFSL
GSSPYPGMPVDSKFYKMIKEGFREHAPAEMYDIMKTCWDADPDKRPTFKQ
IVQDIEKQISE
Ligand information
Ligand IDWEG
InChIInChI=1S/C16H12N4/c1-2-4-11(5-3-1)15-7-12-6-13(8-17-16(12)20-15)14-9-18-19-10-14/h1-10H,(H,17,20)(H,18,19)
InChIKeyNSAWQZXLJIAJFT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385[nH]1cc(cn1)c2cnc3[nH]c(cc3c2)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc3cc(cnc3[nH]2)c4c[nH]nc4
ACDLabs 12.01c1ccc(cc1)c2nc4c(c2)cc(c3cnnc3)cn4
FormulaC16 H12 N4
Name2-phenyl-5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
ChEMBL
DrugBank
ZINC
PDB chain7khj Chain B 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]
PDB7khj Association of Combination of Conformation-Specific KIT Inhibitors With Clinical Benefit in Patients With Refractory Gastrointestinal Stromal Tumors: A Phase 1b/2a Nonrandomized Clinical Trial.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L595 Y672 C673 C674 Y675 G676 L799 C809
Binding residue
(residue number reindexed from 1)		L25 Y95 C96 C97 Y98 G99 L140 C147
Annotation score1
Enzymatic activity
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:7khj, PDBe:7khj, PDBj:7khj
PDBsum7khj
PubMed34236401
UniProtP10721|KIT_HUMAN Mast/stem cell growth factor receptor Kit (Gene Name=KIT)

[Back to BioLiP]