Structure of PDB 3c4f Chain A Binding Site BS01

Receptor Information
>3c4f Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLDKDKPNRVTKVAV
KMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEY
ASKGNLREYLQARRPPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLA
ARNVLVTEDNVMKIADFGLARDIHHIDYYKKTTNGRLPVKWMAPEALFDR
IYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNC
TNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE
Ligand information
Ligand IDC4F
InChIInChI=1S/C15H14N2O/c1-18-13-5-2-4-11(9-13)8-12-10-17-15-14(12)6-3-7-16-15/h2-7,9-10H,8H2,1H3,(H,16,17)
InChIKeyGHQCCHWTDLTMJT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1cccc2c1ncc2Cc3cccc(OC)c3
CACTVS 3.341COc1cccc(Cc2c[nH]c3ncccc23)c1
OpenEye OEToolkits 1.5.0COc1cccc(c1)Cc2c[nH]c3c2cccn3
FormulaC15 H14 N2 O
Name3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine
ChEMBLCHEMBL1231606
DrugBankDB07525
ZINCZINC000024971421
PDB chain3c4f Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3c4f Discovery of a selective inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity
Resolution2.07 Å
Binding residue
(original residue number in PDB)		F489 A512 I545 E562 A564 L630 A640 D641
Binding residue
(residue number reindexed from 1)		F26 A49 I82 E99 A101 L155 A165 D166
Annotation score1
Binding affinityMOAD: ic50=1.9uM
PDBbind-CN: -logKd/Ki=5.72,IC50=1.9uM
BindingDB: IC50=1900nM
Enzymatic activity
Catalytic site (original residue number in PDB) D623 A625 R627 N628 D641
Catalytic site (residue number reindexed from 1) D148 A150 R152 N153 D166
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:0005007 fibroblast growth factor receptor activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:3c4f, PDBe:3c4f, PDBj:3c4f
PDBsum3c4f
PubMed18287029
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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