Structure of PDB 4hvs Chain A Binding Site BS01

Receptor Information
>4hvs Chain A (length=326) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHMPMYEVQWKVVEESNGNNYSYIDPTQLPYDHKWEFPRNRLSFGKTLGA
GAFGKVVEATAQGLIKSDAAMTVAVKMLKPSAHSTEREALMSELKVLSYL
GNHENIVNLLGACTHGGPTLVITEYCCYGDLLNFLRRKRDSFHSSDTSPA
SMEDDENALDLEDLLSFSYQVAKGMAFLASKNCIHRDLAARNILLTHGRI
TKICDFGLARDIKNDSNYVDKGNARLPVKWMAPESIFNSVYTFESDVWSY
GIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFRMSSPEHAPAEMYDIMKT
CWDADPDKRPTFKQIVQDIEKQISES
Ligand information
Ligand ID647
InChIInChI=1S/C21H17F3N4/c22-21(23,24)17-6-3-14(4-7-17)11-26-19-8-5-15(12-27-19)10-16-13-28-20-18(16)2-1-9-25-20/h1-9,12-13H,10-11H2,(H,25,28)(H,26,27)
InChIKeyNODCQQSEMCESEC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(c[nH]c2nc1)Cc3ccc(nc3)NCc4ccc(cc4)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccc(cc1)CNc2ncc(cc2)Cc4c3cccnc3nc4
CACTVS 3.370FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1
FormulaC21 H17 F3 N4
Name5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)benzyl]pyridin-2-amine
ChEMBLCHEMBL4224714
DrugBank
ZINCZINC000034660430
PDB chain4hvs Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4hvs Design and pharmacology of a highly specific dual FMS and KIT kinase inhibitor.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W557 L595 V603 A621 K623 E640 I653 E671 Y672 C673 L799 I808 C809 D810 F811
Binding residue
(residue number reindexed from 1)		W10 L48 V56 A74 K76 E93 I106 E124 Y125 C126 L194 I203 C204 D205 F206
Annotation score1
Binding affinityMOAD: ic50=0.016uM
PDBbind-CN: -logKd/Ki=7.80,IC50=0.016uM
BindingDB: IC50=16nM
Enzymatic activity
Catalytic site (original residue number in PDB) D792 A794 R796 N797 D810
Catalytic site (residue number reindexed from 1) D187 A189 R191 N192 D205
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:4hvs, PDBe:4hvs, PDBj:4hvs
PDBsum4hvs
PubMed23493555
UniProtP10721|KIT_HUMAN Mast/stem cell growth factor receptor Kit (Gene Name=KIT)

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