Structure of PDB 4bb4 Chain A Binding Site BS01

Receptor Information
>4bb4 Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FAKEIDVSYVKIEEVIGAGEFGEVCRGRLKAPGKKESCVAIKTLYTERQR
REFLSEASIMGQFEHPNIIRLEGVVTNSMPVMILTEFMENGALDSFLRLN
DGQFTVIQLVGMLRGIASGMRYLAEMSYVHRDLAARNILVNSNLVCKVSD
FGLSRFGKIPIRWTAPEAIAFRKFTSASDAWSYGIVMWEVMSFGERPYWD
MSNQDVINAIEQDYRLPPPPDCPTSLHQLMLDCWQKDRNARPRFPQVVSA
LDKMIRNPASLKIVA
Ligand information
Ligand ID32W
InChIInChI=1S/C23H21N5O2/c1-30-13-12-25-22(29)17-2-5-20(6-3-17)27-23-26-15-19-14-18(4-7-21(19)28-23)16-8-10-24-11-9-16/h2-11,14-15H,12-13H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyNXVFABZXYFFUBF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1
OpenEye OEToolkits 1.9.2COCCNC(=O)c1ccc(cc1)Nc2ncc3cc(ccc3n2)c4ccncc4
ACDLabs 12.01O=C(NCCOC)c1ccc(cc1)Nc4nc2c(cc(cc2)c3ccncc3)cn4
FormulaC23 H21 N5 O2
NameN-(2-methoxyethyl)-4-[(6-pyridin-4-ylquinazolin-2-yl)amino]benzamide
ChEMBLCHEMBL2335864
DrugBank
ZINCZINC000095591533
PDB chain4bb4 Chain A Residue 1889 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bb4 Discovery and Optimization of a Novel Series of Potent Mutant B-Raf V600E Selective Kinase Inhibitors.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		I621 A645 K647 E664 M668 T693 M696 G699 L747
Binding residue
(residue number reindexed from 1)		I16 A40 K42 E56 M60 T85 M88 G91 L139
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.72,IC50=190nM
Enzymatic activity
Catalytic site (original residue number in PDB) D740 A742 R744 N745 D758 K781 P783
Catalytic site (residue number reindexed from 1) D132 A134 R136 N137 D150 K158 P160
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4bb4, PDBe:4bb4, PDBj:4bb4
PDBsum4bb4
PubMed23398453
UniProtP54760|EPHB4_HUMAN Ephrin type-B receptor 4 (Gene Name=EPHB4)

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