Structure of PDB 6lvk Chain B Binding Site BS01

Receptor Information
>6lvk Chain B (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPEDPKWEFPRDKLTLGKPLGEGCFGQVVMAEAVGIDKDKPKEAVTVAVK
MLKDDATEKDLSDLVSEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYA
SKGNLREYLRARRPPEEQMTFKDLVSCTYQLARGMEYLASQKCIHRDLAA
RNVLVTENNVMKIADFGLARDINNIDYYKKTTNGRLPVKWMAPEALFDRV
YTHQSDVWSFGVLMWEIFTLGGSPYPGIPVEELFKLLKEGHRMDKPANCT
NELYMMMRDCWHAVPSQRPTFKQLVEDLDRILTLTT
Ligand information
Ligand IDEVC
InChIInChI=1S/C28H39N9O4S/c1-3-31-42(38,39)26-7-5-4-6-23(26)33-28-30-21-29-27(34-28)32-22-8-9-24(37-12-10-35(2)11-13-37)25(20-22)41-19-16-36-14-17-40-18-15-36/h4-9,20-21,31H,3,10-19H2,1-2H3,(H2,29,30,32,33,34)
InChIKeyFOZHPNQPNMFWAV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNS(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(c(c3)OCCN4CCOCC4)N5CCN(CC5)C
CACTVS 3.385CCN[S](=O)(=O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCN(C)CC4)c(OCCN5CCOCC5)c3)n2
FormulaC28 H39 N9 O4 S
NameN-ethyl-2-[[4-[[4-(4-methylpiperazin-1-yl)-3-(2-morpholin-4-ylethoxy)phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide
ChEMBLCHEMBL4645817
DrugBank
ZINC
PDB chain6lvk Chain B Residue 801 [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]
PDB6lvk Structure-based drug design of 1,3,5-triazine and pyrimidine derivatives as novel FGFR3 inhibitors with high selectivity over VEGFR2.
Resolution2.29 Å
Binding residue
(original residue number in PDB)		K485 F492 V495 M497 A515 Y566 A567 S568 G570 E574 N631 L633
Binding residue
(residue number reindexed from 1)		K18 F25 V28 M30 A48 Y99 A100 S101 G103 E107 N152 L154
Annotation score1
Binding affinityMOAD: ic50=4.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D626 R630 N631 D644
Catalytic site (residue number reindexed from 1) D147 R151 N152 D165
Enzyme Commision number 2.7.10.1: receptor 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:6lvk, PDBe:6lvk, PDBj:6lvk
PDBsum6lvk
PubMed32278710
UniProtP21802|FGFR2_HUMAN Fibroblast growth factor receptor 2 (Gene Name=FGFR2)

[Back to BioLiP]