Structure of PDB 7zw8 Chain A Binding Site BS01

Receptor Information
>7zw8 Chain A (length=301) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVQWKVVEEVYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAY
GLIKSDAAMTVAVKMLKPSAHLTEREALMSELKVLSYLGNHMNIVNLLGA
CTIGGPTLVITEYCCYGDLLNFLRRKRDDELALDLEDLLSFSYQVAKGMA
FLASKNCIHRDLAARNILLTHGRITKICDFGLARDIKNDSNYVVKGNARL
PVKWMAPESIFNCVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYK
MIKEGFRMLSPEHAPAEMYDIMKTCWDADPLKRPTFKQIVQLIEKQISES
T
Ligand information
Ligand IDK3R
InChIInChI=1S/C29H32N8O/c1-35-20-24(18-34-35)23-7-5-22(6-8-23)17-30-28-16-26(32-21-33-28)27-19-31-29-15-25(9-13-37(27)29)38-14-4-12-36-10-2-3-11-36/h5-9,13,15-16,18-21H,2-4,10-12,14,17H2,1H3,(H,30,32,33)
InChIKeyLVMAULGVWBINFP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2ccc(cc2)CNc3cc(ncn3)c4cnc5n4ccc(c5)OCCCN6CCCC6
CACTVS 3.385Cn1cc(cn1)c2ccc(CNc3cc(ncn3)c4cnc5cc(OCCCN6CCCC6)ccn45)cc2
FormulaC29 H32 N8 O
Name~{N}-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine;
[4-(1-Methyl-1H-pyrazol-4-yl)-benzyl]-{6-[7-(3-pyrrolidin-1-yl-propoxy)-imidazo[1,2-a]pyridin-3-yl]-pyrimidin-4-yl}-amine
ChEMBLCHEMBL5314917
DrugBankDB18087
ZINC
PDB chain7zw8 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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PDB7zw8 Identification of M4205─A Highly Selective Inhibitor of KIT Mutations for Treatment of Unresectable Metastatic or Recurrent Gastrointestinal Stromal Tumors.
Resolution2.119 Å
Binding residue
(original residue number in PDB)		W557 L595 V603 A621 L644 V654 T670 Y672 C673 G676 L799 C809 D810 F811
Binding residue
(residue number reindexed from 1)		W4 L36 V44 A62 L85 V95 T111 Y113 C114 G117 L168 C178 D179 F180
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7zw8, PDBe:7zw8, PDBj:7zw8
PDBsum7zw8
PubMed36728508
UniProtP10721|KIT_HUMAN Mast/stem cell growth factor receptor Kit (Gene Name=KIT)

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