Structure of PDB 8xox Chain A Binding Site BS01

Receptor Information
>8xox Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYGIAREDVVLNRILGEGFFGEVYEGVYTNHKGEKINVAVKTCKKDCTLD
NKEKFMSEAVIMKNLDHPHIVKLIGIIEEEPTWIIMELYPYGELGHYLER
NKNSLKVLTLVLYSLQICKAMAYLESINCVHRDIAVRNILVASPECVKLG
DFGLSLPIKWMSPESINFRRFTTASDVWMFAVCMWEILSFGKQPFFWLEN
KDVIGVLEKGDRLPKPDLCPPVLYTLMTRCWDYDPSDRPRFTELVCSLSD
VYQMEKDIAME
Ligand information
Ligand IDYAM
InChIInChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30)
InChIKeyMZDKLVOWGIOKTN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)[S](C)(=O)=O
OpenEye OEToolkits 1.5.0CN(c1c(cccn1)CNc2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F)S(=O)(=O)C
ACDLabs 10.04O=S(=O)(N(c1ncccc1CNc2nc(ncc2C(F)(F)F)Nc3cc4c(cc3)NC(=O)C4)C)C
FormulaC21 H20 F3 N7 O3 S
NameN-methyl-N-{3-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]pyridin-2-yl}methanesulfonamide
ChEMBLCHEMBL1084546
DrugBank
ZINCZINC000034638188
PDB chain8xox 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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PDB8xox The Crystal Structure of FAK2 from Biortus.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L431 G432 E433 V439 M502 E503 Y505 G508 E509
Binding residue
(residue number reindexed from 1)		L15 G16 E17 V23 M86 E87 Y89 G92 E93
Annotation score1
Enzymatic activity
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8xox, PDBe:8xox, PDBj:8xox
PDBsum8xox
PubMed
UniProtQ14289|FAK2_HUMAN Protein-tyrosine kinase 2-beta (Gene Name=PTK2B)

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