Structure of PDB 6itt Chain B Binding Site BS01

Receptor Information
>6itt Chain B (length=297) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NNYVYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAYGLIKSD
AAMTVAVKMLKPSAHLTEREALMSELKVLSYLGNHMNIVNLLGACTIGGP
TLVITEYCCYGDLLNFLRRKRMEDDELALDLEDLLSFSYQVAKGMAFLAS
KNCIHRDLAARNILLTHGRITKICDFGLARDIKNDSNYVVKGNARLPVKW
MAPESIFNCVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKE
GFRMLSPEHAPAEMYDIMKTCWDADPLKRPTFKQIVQLIEKQISEST
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 chain6itt Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6itt Crystal structure of unactivated c-KIT in complex with compound
Resolution2.103 Å
Binding residue
(original residue number in PDB)		L595 K623 E640 L644 T670 Y672 C673 G676 L799 C809 D810 F811
Binding residue
(residue number reindexed from 1)		L30 K58 E75 L79 T105 Y107 C108 G111 L164 C174 D175 F176
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D792 R796 N797 D810
Catalytic site (residue number reindexed from 1) D157 R161 N162 D175
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:6itt, PDBe:6itt, PDBj:6itt
PDBsum6itt
PubMed
UniProtP10721|KIT_HUMAN Mast/stem cell growth factor receptor Kit (Gene Name=KIT)

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