Structure of PDB 4k8a Chain B Binding Site BS01

Receptor Information

>4k8a Chain B (length=258) Species: 9606 (Homo sapiens)

DYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPALAVAIKTCKNCTSDS
VREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQV
RKYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLG
DFGLSRYLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGV
KNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQL
STILEEEK

Ligand information

• Ligand ID: K8A
• InChI: InChI=1S/C6H4BrN5/c7-5-1-4(2-8-3-5)6-9-11-12-10-6/h1-3H,(H,9,10,11,12)
• InChIKey: XJGDASCALCDOQH-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.370: Brc1cncc(c1)c2n[nH]nn2
  ACDLabs 12.01: Brc2cncc(c1nnnn1)c2
  OpenEye OEToolkits 1.7.6: c1c(cncc1Br)c2n[nH]nn2
• Formula: C6 H4 Br N5
• Name: 3-bromo-5-(2H-tetrazol-5-yl)pyridine
• ChEMBL: CHEMBL2425111
• ZINC: ZINC000002523077
• PDB chain: 4k8a Chain B Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4k8a Fragment-based discovery of focal adhesion kinase inhibitors.
• Resolution: 2.91 Å
• Binding residue (original residue number in PDB): I428 A452 L501 C502 L553
• Binding residue (residue number reindexed from 1): I15 A39 L88 C89 L140
• Annotation score: 1

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

External links

• PDB: RCSB:4k8a, PDBe:4k8a, PDBj:4k8a
• PDBsum: 4k8a
• PubMed: 23973211
• UniProt: Q05397|FAK1_HUMAN Focal adhesion kinase 1 (Gene Name=PTK2)