Structure of PDB 2hwp Chain A Binding Site BS01

Receptor Information
>2hwp Chain A (length=245) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKDAWEIPRESLRVKLGQGCGEVWMGTWNGTTRVAIKTFLQAQVMKKLRH
EKLVQLYAVVSEPIYIVTEYMSKGCLLDFLKGEMGKYLRLPQLVDMAAQI
ASGMAYVERMNYVHRDLRAANILVGENLVCKVADFFPIKWTAPEAALYGR
FTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECP
ESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL
Ligand information
Ligand IDDJK
InChIInChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
InChIKeyHTUBKQUPEREOGA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br
CACTVS 3.341Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
ACDLabs 10.04Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)\C=C
FormulaC17 H13 Br N4 O
NameN-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-ACRYLAMIDE
ChEMBLCHEMBL285063
DrugBankDB07662
ZINCZINC000001488208
PDB chain2hwp Chain A Residue 1345 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2hwp Structure-guided development of affinity probes for tyrosine kinases using chemical genetics.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		A293 K295 I336 C345 L393 D404
Binding residue
(residue number reindexed from 1)		A35 K37 I66 C75 L123 D134
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.14,IC50=0.073uM
BindingDB: IC50=>27000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404 F424
Catalytic site (residue number reindexed from 1) D116 R118 A120 N121 D134 F136
Enzyme Commision number 2.7.10.2: non-specific 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:2hwp, PDBe:2hwp, PDBj:2hwp
PDBsum2hwp
PubMed17334377
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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