Structure of PDB 4jlg Chain B Binding Site BS02

Receptor Information
>4jlg Chain B (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VCWIYYPDGGSLVGEVNEDGEMTGEKIAYVYPDERTALYGKFIDGEMIEG
KLATLMSTEEGRPHFELMPGNSVYHFDKSTSSCISTNALLPDPYESERVY
VAESLISSAGEGLFSKVAVGPNTVMSFYNGVRITHQEVDSRDWALNGNTL
SLDEETVIDVPEPYNHVSKYCASLGHKANHSFTPNCIYDMFVHPRFGPIK
CIRTLRAVEADEELTVAYGYDHSPPGKSGPEAPEWYQVELKAFQAT
Ligand information
Ligand ID1L8
InChIInChI=1S/C23H25F4N3O3S/c24-20-13-18(12-16-6-7-28-14-19(16)20)34(32,33)29-21(22(31)30-8-1-2-9-30)11-15-4-3-5-17(10-15)23(25,26)27/h3-5,10,12-13,21,28-29H,1-2,6-9,11,14H2/t21-/m1/s1
InChIKeyJCKGSPAAPQRPBW-OAQYLSRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(F)(F)F)C[C@H](C(=O)N2CCCC2)NS(=O)(=O)c3cc4c(c(c3)F)CNCC4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(F)(F)F)CC(C(=O)N2CCCC2)NS(=O)(=O)c3cc4c(c(c3)F)CNCC4
CACTVS 3.370Fc1cc(cc2CCNCc12)[S](=O)(=O)N[CH](Cc3cccc(c3)C(F)(F)F)C(=O)N4CCCC4
CACTVS 3.370Fc1cc(cc2CCNCc12)[S](=O)(=O)N[C@H](Cc3cccc(c3)C(F)(F)F)C(=O)N4CCCC4
ACDLabs 12.01O=C(N1CCCC1)C(NS(=O)(=O)c2cc3c(c(F)c2)CNCC3)Cc4cccc(c4)C(F)(F)F
FormulaC23 H25 F4 N3 O3 S
Name8-fluoro-N-{(2R)-1-oxo-1-(pyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
ChEMBLCHEMBL3414622
DrugBank
ZINCZINC000095920703
PDB chain4jlg Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4jlg (R)-PFI-2 is a potent and selective inhibitor of SETD7 methyltransferase activity in cells.
Resolution1.896 Å
Binding residue
(original residue number in PDB)		H252 D256 W260 T266 L267 S268 Y305 Y335 G336 Y337 H339 S340
Binding residue
(residue number reindexed from 1)		H135 D139 W143 T149 L150 S151 Y188 Y218 G219 Y220 H222 S223
Annotation score1
Binding affinityBindingDB: IC50=2.0nM,Ki=0.330000nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y245 H293 H297 Y305 Y335
Catalytic site (residue number reindexed from 1) Y128 H176 H180 Y188 Y218
Enzyme Commision number 2.1.1.364: [histone H3]-lysine(4) N-methyltransferase.
Gene Ontology
Molecular Function
GO:0016279 protein-lysine N-methyltransferase activity
GO:0140945 histone H3K4 monomethyltransferase activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
Cellular Component
GO:0005694 chromosome

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4jlg, PDBe:4jlg, PDBj:4jlg
PDBsum4jlg
PubMed25136132
UniProtQ8WTS6|SETD7_HUMAN Histone-lysine N-methyltransferase SETD7 (Gene Name=SETD7)

[Back to BioLiP]