Structure of PDB 3qlf Chain B Binding Site BS01

Receptor Information
>3qlf Chain B (length=258) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPMSPEAFLQ
EAQVMKKIRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLR
LPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFARFP
IKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQV
ERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEP
QYQPGENL
Ligand information
Ligand IDPD5
InChIInChI=1S/C22H20F3N7O/c1-12(2)32-20-17(19(26)27-11-28-20)18(31-32)13-6-8-15(9-7-13)29-21(33)30-16-5-3-4-14(10-16)22(23,24)25/h3-12H,1-2H3,(H2,26,27,28)(H2,29,30,33)
InChIKeyLEERPLGXOHLQPF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)n1c2c(c(n1)c3ccc(cc3)NC(=O)Nc4cccc(c4)C(F)(F)F)c(ncn2)N
CACTVS 3.341CC(C)n1nc(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)c4c(N)ncnc14
ACDLabs 10.04FC(F)(F)c1cc(ccc1)NC(=O)Nc4ccc(c3nn(c2ncnc(c23)N)C(C)C)cc4
FormulaC22 H20 F3 N7 O
Name1-{4-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea;
1-(4-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
ChEMBL
DrugBank
ZINCZINC000039193038
PDB chain3qlf Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qlf c-Src binds to the cancer drug imatinib with an inactive Abl/c-Kit conformation and a distributed thermodynamic penalty.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		A293 K295 L297 E310 M314 I336 Y340 M341 L393
Binding residue
(residue number reindexed from 1)		A36 K38 L40 E51 M55 I77 Y81 M82 L134
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404 F424
Catalytic site (residue number reindexed from 1) D127 R129 A131 N132 D145 F149
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:3qlf, PDBe:3qlf, PDBj:3qlf
PDBsum3qlf
PubMed
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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