Structure of PDB 4gu9 Chain A Binding Site BS01

Receptor Information
>4gu9 Chain A (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYEIQRERIELGRCIGEGQFGDVHQGIYMSPPALAVAIKTCKNCTSDSVR
EKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVRK
YSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLGDF
LPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVIG
RIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILEEE
KA
Ligand information
Ligand ID4GU
InChIInChI=1S/C11H8FN5/c12-8-3-1-2-4-9(8)16-10-7-5-15-17-11(7)14-6-13-10/h1-6H,(H2,13,14,15,16,17)
InChIKeyMEYYGZBRFGDWPZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Nc2c3cn[nH]c3ncn2)F
ACDLabs 12.01Fc1ccccc1Nc2ncnc3c2cnn3
CACTVS 3.370Fc1ccccc1Nc2ncnc3[nH]ncc23
FormulaC11 H8 F N5
NameN-(2-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL2315560
DrugBank
ZINCZINC000011856414
PDB chain4gu9 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gu9 Fragment-based discovery of new highly substituted 1H-pyrrolo[2,3-b]- and 3H-imidazolo[4,5-b]-pyridines as focal adhesion kinase inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I428 A452 M499 E500 C502 L553
Binding residue
(residue number reindexed from 1)		I15 A37 M84 E85 C87 L138
Annotation score1
Binding affinityMOAD: Kd=43uM
PDBbind-CN: -logKd/Ki=4.37,Kd=43uM
Enzymatic activity
Catalytic site (original residue number in PDB) D546 A548 R550 N551 D564
Catalytic site (residue number reindexed from 1) D131 A133 R135 N136 D149
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:4gu9, PDBe:4gu9, PDBj:4gu9
PDBsum4gu9
PubMed23294348
UniProtQ05397|FAK1_HUMAN Focal adhesion kinase 1 (Gene Name=PTK2)

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