Structure of PDB 3ri1 Chain A Binding Site BS01

Receptor Information
>3ri1 Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPEDPKWEFPRDKLTLGKPLGEGCFGQVVMAEAVGIDKDKPKEAVTVAVK
MLKDDATEKDLSDLVSEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYA
SKGNLREYLRARRPPEQMTFKDLVSCTYQLARGMEYLASQKCIHRDLAAR
NVLVTENNVMKIADFGLARDINNIDYYKKTTNGRLPVKWMAPEALFDRVY
THQSDVWSFGVLMWEIFTLGGSPYPGIPVEELFKLLKEGHRMDKPANCTN
ELYMMMRDCWHAVPSQRPTFKQLVEDLDRILTLTT
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 chain3ri1 Chain A Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ri1 A novel mode of protein kinase inhibition exploiting hydrophobic motifs of autoinhibited kinases: discovery of ATP-independent inhibitors of fibroblast growth factor receptor.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V495 A515 K517 M538 V564 A567 L633
Binding residue
(residue number reindexed from 1)		V28 A48 K50 M71 V97 A100 L153
Annotation score1
Binding affinityMOAD: Kd=5uM
PDBbind-CN: -logKd/Ki=5.30,Kd=5uM
BindingDB: IC50=1230nM
Enzymatic activity
Catalytic site (original residue number in PDB) D626 A628 R630 N631 D644
Catalytic site (residue number reindexed from 1) D146 A148 R150 N151 D164
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:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ri1, PDBe:3ri1, PDBj:3ri1
PDBsum3ri1
PubMed21454610
UniProtP21802|FGFR2_HUMAN Fibroblast growth factor receptor 2 (Gene Name=FGFR2)

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