Structure of PDB 6lvm Chain A Binding Site BS01

Receptor Information
>6lvm Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEDPKWEFPRDKLTLGKPLGEGCFGQVVMAEAIGIDKDRAAKPVTVAVKM
LKDDATDKDLSDLVSEMEMMKMIGKHKNIINLLGACTQGGPLYVLVEYAA
KGNLREFLRARRPPGLDYSEQLTFKDLVSCAYQVARGMEYLASQKCIHRD
LAARNVLVTEDNVMKIADFGLARDVHNLDYYKKTTNGRLPVKWMAPEALF
DRVYTHQSDVWSFGVLLWEIFTLGGSPYPGIPVEELFKLLKEGHRMDKPA
NCTHDLYMIMRECWHAAPSQRPTFKQLVEDLDRVLTVT
Ligand information
Ligand IDEVR
InChIInChI=1S/C39H52N8O5S/c1-6-41-53(48,49)37-10-8-7-9-34(37)43-38-29(12-11-28-23-32(50-3)26-33(24-28)51-4)27-40-39(44-38)42-30-13-14-35(36(25-30)52-5)47-17-15-31(16-18-47)46-21-19-45(2)20-22-46/h7-10,13-14,23-27,31,41H,6,11-12,15-22H2,1-5H3,(H2,40,42,43,44)
InChIKeyWIMNUEGOKSDWHG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNS(=O)(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(c(c3)OC)N4CCC(CC4)N5CCN(CC5)C)CCc6cc(cc(c6)OC)OC
CACTVS 3.385CCN[S](=O)(=O)c1ccccc1Nc2nc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)ncc2CCc6cc(OC)cc(OC)c6
FormulaC39 H52 N8 O5 S
Name2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]pyrimidin-4-yl]amino]-N-ethyl-benzenesulfonamide
ChEMBLCHEMBL4634918
DrugBank
ZINC
PDB chain6lvm Chain A 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]
PDB6lvm Structure-based drug design of 1,3,5-triazine and pyrimidine derivatives as novel FGFR3 inhibitors with high selectivity over VEGFR2.
Resolution2.53 Å
Binding residue
(original residue number in PDB)		L478 G479 V486 A506 K508 E525 M529 I539 V555 A558 G561 N622 L624 D635 F636
Binding residue
(residue number reindexed from 1)		L19 G20 V27 A47 K49 E66 M70 I80 V96 A99 G102 N155 L157 D168 F169
Annotation score1
Binding affinityBindingDB: IC50=2.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D617 R621 N622 D635
Catalytic site (residue number reindexed from 1) D150 R154 N155 D168
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:6lvm, PDBe:6lvm, PDBj:6lvm
PDBsum6lvm
PubMed32278710
UniProtP22607|FGFR3_HUMAN Fibroblast growth factor receptor 3 (Gene Name=FGFR3)

[Back to BioLiP]