Structure of PDB 3pxk Chain B Binding Site BS01

Receptor Information
>3pxk Chain B (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPALAVAIKTCKNCTSDS
VREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQV
RKYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLG
DFGLLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNN
DVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTI
LEEEKAQQ
Ligand information
Ligand IDPXK
InChIInChI=1S/C12H14N2S/c1-12(2,3)6-4-5-9-7-13-11-10(9)15-8-14-11/h7-8,13H,5H2,1-3H3
InChIKeyJBYBLGDRQOCKRZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)C#CCc1c[nH]c2c1scn2
CACTVS 3.385CC(C)(C)C#CCc1c[nH]c2ncsc12
FormulaC12 H14 N2 S
Name6-(4,4-dimethylpent-2-ynyl)-4~{H}-pyrrolo[2,3-d][1,3]thiazole
ChEMBL
DrugBank
ZINCZINC000144336186
PDB chain3pxk Chain B Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pxk Co-crystal Structures of FAK with an Unprecedented Pyrrolo[2,3-d]thiazole
Resolution1.79 Å
Binding residue
(original residue number in PDB)		I428 A452 K454 M499 C502 L553
Binding residue
(residue number reindexed from 1)		I15 A39 K41 M86 C89 L140
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D546 A548 R550 N551 D564
Catalytic site (residue number reindexed from 1) D133 A135 R137 N138 D151
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:3pxk, PDBe:3pxk, PDBj:3pxk
PDBsum3pxk
PubMed
UniProtQ05397|FAK1_HUMAN Focal adhesion kinase 1 (Gene Name=PTK2)

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