Structure of PDB 2r9s Chain B Binding Site BS02

Receptor Information

>2r9s Chain B (length=328) Species: 9606 (Homo sapiens)

NQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKL
SRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLV
MELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNI
VVKSDCTLKILDFGLARYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHK
ILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFP
KLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYIN
VWYDKQLDEREHTIEEWKELIYKEVMNS

Ligand information

• Ligand ID: TFA
• InChI: InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
• InChIKey: DTQVDTLACAAQTR-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: FC(F)(F)C(=O)O
  CACTVS 3.370: OC(=O)C(F)(F)F
  OpenEye OEToolkits 1.7.0: C(=O)(C(F)(F)F)O
• Formula: C2 H F3 O2
• Name: trifluoroacetic acid
• ChEMBL: CHEMBL506259
• ZINC: ZINC000003860798
• PDB chain: 2r9s Chain B Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2r9s 3,5-Disubstituted quinolines as novel c-Jun N-terminal kinase inhibitors.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): I70 G71 S72 L206
• Binding residue (residue number reindexed from 1): I25 G26 S27 L161
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D189 K191 N194 D207
• Catalytic site (residue number reindexed from 1): D144 K146 N149 D162
• Enzyme Commision number: 2.7.11.24: mitogen-activated protein kinase.

Gene Ontology

Molecular Function

• GO:0004672 protein kinase activity
• GO:0004707 MAP kinase activity
• GO:0005524 ATP binding

Biological Process

• GO:0006468 protein phosphorylation

External links

• PDB: RCSB:2r9s, PDBe:2r9s, PDBj:2r9s
• PDBsum: 2r9s
• PubMed: 17911023
• UniProt: P53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)