Structure of PDB 3rhx Chain B Binding Site BS01

Receptor Information
>3rhx Chain B (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEYELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLPNRVTKVAVK
MLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYA
SKGNLREYLQARRQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVL
VTEDNVMKIADFGLADYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSF
GVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDC
WHAVPSQRPTFKQLVEDLDRIVALT
Ligand information
Ligand ID3RH
InChIInChI=1S/C18H15N3/c19-18-20-11-13-10-16(12-6-2-1-3-7-12)14-8-4-5-9-15(14)17(13)21-18/h1-9,11,16H,10H2,(H2,19,20,21)/t16-/m0/s1
InChIKeyBMOQBIIJPJVMDI-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncc2C[C@@H](c3ccccc3)c4ccccc4c2n1
OpenEye OEToolkits 1.7.2c1ccc(cc1)C2Cc3cnc(nc3-c4c2cccc4)N
OpenEye OEToolkits 1.7.2c1ccc(cc1)[C@@H]2Cc3cnc(nc3-c4c2cccc4)N
CACTVS 3.370Nc1ncc2C[CH](c3ccccc3)c4ccccc4c2n1
ACDLabs 12.01n4c3c1c(cccc1)C(c2ccccc2)Cc3cnc4N
FormulaC18 H15 N3
Name(6S)-6-phenyl-5,6-dihydrobenzo[h]quinazolin-2-amine
ChEMBLCHEMBL1738735
DrugBank
ZINCZINC000066167052
PDB chain3rhx Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rhx A novel mode of protein kinase inhibition exploiting hydrophobic motifs of autoinhibited kinases: discovery of ATP-independent inhibitors of fibroblast growth factor receptor.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		V492 A512 V561 Y563 A564 L630
Binding residue
(residue number reindexed from 1)		V32 A48 V97 Y99 A100 L150
Annotation score1
Binding affinityMOAD: ic50=0.84uM
PDBbind-CN: -logKd/Ki=6.08,IC50=0.84uM
BindingDB: IC50=840nM
Enzymatic activity
Catalytic site (original residue number in PDB) D623 A625 R627 N628 D641
Catalytic site (residue number reindexed from 1) D143 A145 R147 N148 D161
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3rhx, PDBe:3rhx, PDBj:3rhx
PDBsum3rhx
PubMed21454610
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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