Structure of PDB 3bbt Chain D Binding Site BS01

Receptor Information
>3bbt Chain D (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLRILKETELKRVKVLGSGAFGTVYKGIWVPETVKIPVAIKILNEPKANV
EFMDEALIMASMDHPHLVRLLGVCLSPTIQLVTQLMPHGCLLEYVHEHKD
NIGSQLLLNWCVQIAKGMMYLEERRLVHRDLAARNVLVKSPNHVKITDFG
LARPIKWMALECIHYRKFTHQSDVWSYGVTIWELMTFGGKPYDGIPTREI
PDLLEKGERLPQPPICTIDVYMVMVKCWMIDADSRPKFKELAAEFSRMAR
DPQRYLVIQ
Ligand information
Ligand IDFMM
InChIInChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
InChIKeyBCFGMOOMADDAQU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Fc1cccc(c1)COc2ccc(cc2Cl)Nc5ncnc4c5cc(c3oc(cc3)CNCCS(=O)(=O)C)cc4
CACTVS 3.341C[S](=O)(=O)CCNCc1oc(cc1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2
OpenEye OEToolkits 1.5.0CS(=O)(=O)CCNCc1ccc(o1)c2ccc3c(c2)c(ncn3)Nc4ccc(c(c4)Cl)OCc5cccc(c5)F
FormulaC29 H26 Cl F N4 O4 S
NameN-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-(METHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4-QUINAZOLINAMINE
ChEMBLCHEMBL554
DrugBankDB01259
ZINCZINC000001550477
PDB chain3bbt Chain D Residue 91 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bbt Mechanism of Activation and Inhibition of the HER4/ErbB4 Kinase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V707 A724 K726 M747 L769 T771 M774 G777 L825 T835 D836 F837
Binding residue
(residue number reindexed from 1)		V24 A39 K41 M59 L81 T83 M86 G89 L137 T147 D148 F149
Annotation score1
Binding affinityBindingDB: Kd=54nM,IC50=>1000nM
Enzymatic activity
Catalytic site (original residue number in PDB) N823 D836
Catalytic site (residue number reindexed from 1) N135 D148
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
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Biological Process
External links
PDB RCSB:3bbt, PDBe:3bbt, PDBj:3bbt
PDBsum3bbt
PubMed18334220
UniProtQ15303|ERBB4_HUMAN Receptor tyrosine-protein kinase erbB-4 (Gene Name=ERBB4)

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