Structure of PDB 5to8 Chain A Binding Site BS01

Receptor Information
>5to8 Chain A (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IAREDVVLNRILGEGFFGEVYEGVYTNHKGEKINVAVKTCKKDCTNKEKF
MSEAVIMKNLDHPHIVKLIGIIEPTWIIMELYPYGELGHYLERNKNSLKV
LTLVLYSLQICKAMAYLESCVHRDIAVRNILVASPECVKLGDFGLSRIKW
MSPESINFRRFTTASDVWMFAVCMWEILSFGKQPFFWLENKDVIGVLEKG
DRLPKPDLCPPVLYTLMTRCWDYDPSDRPRFTELVCSLSDVYQMEKDIAM
Ligand information
Ligand ID7FM
InChIInChI=1S/C25H26F3N7O3S/c1-39(37,38)35-11-3-2-6-21(36)34-12-9-16-13-18(7-8-20(16)34)32-24-31-15-19(25(26,27)28)22(33-24)30-14-17-5-4-10-29-23(17)35/h4-5,7-8,10,13,15H,2-3,6,9,11-12,14H2,1H3,(H2,30,31,32,33)
InChIKeyFOLRUTAUDNCQAE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)N1CCCCC(=O)[N@]2CCc3cc(Nc4ncc(c(NCc5cccnc15)n4)C(F)(F)F)ccc23
OpenEye OEToolkits 2.0.6CS(=O)(=O)N1CCCCC(=O)N2CCc3c2ccc(c3)Nc4ncc(c(n4)NCc5c1nccc5)C(F)(F)F
CACTVS 3.385C[S](=O)(=O)N1CCCCC(=O)[N]2CCc3cc(Nc4ncc(c(NCc5cccnc15)n4)C(F)(F)F)ccc23
ACDLabs 12.01c4c2Nc1ncc(c(n1)NCc5c(N(CCCCC(N3c(c(c2)CC3)c4)=O)S(=O)(=O)C)nccc5)C(F)(F)F
FormulaC25 H26 F3 N7 O3 S
Name25-(methylsulfonyl)-8-(trifluoromethyl)-5,17,18,21,22,23,24,25-octahydro-12H-7,11-(azeno)-16,13-(metheno)pyrido[3,2-i]pyrrolo[1,2-q][1,3,7,11,17]pentaazacyclohenicosin-20(6H)-one
ChEMBLCHEMBL3889951
DrugBank
ZINCZINC000584905367
PDB chain5to8 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5to8 Selectivity switch between FAK and Pyk2: Macrocyclization of FAK inhibitors improves Pyk2 potency.
Resolution1.9849 Å
Binding residue
(original residue number in PDB)		L431 G432 E433 M502 E503 L504 Y505 G508 E509 R553 L556
Binding residue
(residue number reindexed from 1)		L12 G13 E14 M79 E80 L81 Y82 G85 E86 R128 L131
Annotation score1
Binding affinityMOAD: ic50=3.1nM
PDBbind-CN: -logKd/Ki=8.51,IC50=3.1nM
BindingDB: IC50=3.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D549 A551 R553 N554 D567
Catalytic site (residue number reindexed from 1) D124 A126 R128 N129 D142
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
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Biological Process
External links
PDB RCSB:5to8, PDBe:5to8, PDBj:5to8
PDBsum5to8
PubMed27876318
UniProtQ14289|FAK2_HUMAN Protein-tyrosine kinase 2-beta (Gene Name=PTK2B)

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