Structure of PDB 7khg Chain A Binding Site BS01

Receptor Information
>7khg Chain A (length=327) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHMPMYEVQWKVVEESNGNNYSYIDPTQLPYDHKWEFPRNRLSFGKTLG
AGAFGKVVEATAQGLIKSDAAMTVAVKMLKPSAHSTEREALMSELKVLSY
LGNHENIVNLLGACTHGGPTLVITEYCCYGDLLNFLRRKRDSFHSSDTSP
ASMEDDENALDLEDLLSFSYQVAKGMAFLASKNCIHRDLAARNILLTHGR
ITKICDFGLARDIKNDSNYVDKGNARLPVKWMAPESIFNSVYTFESDVWS
YGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFRMSSPEHAPAEMYDIMK
TCWDADPDKRPTFKQIVQDIEKQISES
Ligand information
Ligand IDP31
InChIInChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)
InChIKeyJGWRKYUXBBNENE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ncc1Cc2c[nH]c3c2cc(cn3)Cl)NCc4ccc(nc4)C(F)(F)F
CACTVS 3.385FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
ACDLabs 12.01FC(F)(F)c1ncc(cc1)CNc2ncc(cc2)Cc4c3cc(Cl)cnc3nc4
FormulaC20 H15 Cl F3 N5
Name5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine
ChEMBLCHEMBL3813873
DrugBankDB12978
ZINCZINC000115705166
PDB chain7khg Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7khg 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.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		W557 L595 V603 A621 E640 I653 C673 L799 I808 C809 D810 F811
Binding residue
(residue number reindexed from 1)		W11 L49 V57 A75 E94 I107 C127 L195 I204 C205 D206 F207
Annotation score1
Binding affinityBindingDB: IC50=27nM
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
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Biological Process
External links
PDB RCSB:7khg, PDBe:7khg, PDBj:7khg
PDBsum7khg
PubMed34236401
UniProtP10721|KIT_HUMAN Mast/stem cell growth factor receptor Kit (Gene Name=KIT)

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