Structure of PDB 6itv Chain A Binding Site BS01

Receptor Information
>6itv Chain A (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAYGLIKSDAAM
TVAVKMLKPSAHLTEREALMSELKVLSYLGNHMNIVNLLGACTIGGPTLV
ITEYCCYGDLLNFLRRKRDSEDDELALDLEDLLSFSYQVAKGMAFLASKN
CIHRDLAARNILLTHGRITKICDFGLARDIKNDSNYVVKGNARLPVKWMA
PESIFNCVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGF
RMLSPEHAPAEMYDIMKTCWDADPLKRPTFKQIVQLIEKQISESTNHI
Ligand information
Ligand IDAWO
InChIInChI=1S/C25H25N9O2S/c1-3-19-13-22(32-36-19)30-24(35)29-18-7-5-17(6-8-18)20-15-26-25(37-20)31-21-14-23(28-16-27-21)34-11-9-33(4-2)10-12-34/h5-16H,3-4H2,1-2H3,(H,26,27,28,31)(H2,29,30,32,35)
InChIKeyUPVPVNFMFOJQIG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCc1cc(no1)NC(=O)Nc2ccc(cc2)c3cnc(s3)Nc4cc(ncn4)N5C=CN(C=C5)CC
ACDLabs 12.01C=5N(C=CN(c4cc(Nc3ncc(c1ccc(cc1)NC(Nc2cc(CC)on2)=O)s3)ncn4)C=5)CC
CACTVS 3.385CCN1C=CN(C=C1)c2cc(Nc3sc(cn3)c4ccc(NC(=O)Nc5cc(CC)on5)cc4)ncn2
FormulaC25 H25 N9 O2 S
NameN-(5-ethyl-1,2-oxazol-3-yl)-N'-[4-(2-{[6-(4-ethylpyrazin-1(4H)-yl)pyrimidin-4-yl]amino}-1,3-thiazol-5-yl)phenyl]urea
ChEMBL
DrugBank
ZINC
PDB chain6itv 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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PDB6itv Crystal structure of activated c-KIT in complex with compound
Resolution1.881 Å
Binding residue
(original residue number in PDB)		L595 A621 K623 E640 L644 T670 Y672 C673 G676 L799 I808 C809 D810 F811
Binding residue
(residue number reindexed from 1)		L27 A53 K55 E72 L76 T102 Y104 C105 G108 L162 I171 C172 D173 F174
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D792 R796 N797 D810
Catalytic site (residue number reindexed from 1) D155 R159 N160 D173
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:6itv, PDBe:6itv, PDBj:6itv
PDBsum6itv
PubMed
UniProtP10721|KIT_HUMAN Mast/stem cell growth factor receptor Kit (Gene Name=KIT)

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