Structure of PDB 7dhl Chain A Binding Site BS01

Receptor Information
>7dhl Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEDPKWEFPRDKLTLGKPLGEGCFGQVVMAEAIGIDKDRAAKPVTVAVKM
LKDDATDKDLSDLVSEMEMMKMIGKHKNIINLLGACTQGGPLYVLVEYAA
KGNLREFLRARRPPGLDYSFEQLTFKDLVSCAYQVARGMEYLASQKCIHR
DLAARNVLVTEDNVMKIADFGLARDVHNLDYYKKTTNGRLPVKWMAPEAL
FDRVYTHQSDVWSFGVLLWEIFTLGGSPYPGIPVEELFKLLKEGHRMDKP
ANCTHDLYMIMRECWHAAPSQRPTFKQLVEDLDRVLTVT
Ligand information
Ligand IDH6X
InChIInChI=1S/C31H42N6O3/c1-35-13-15-36(16-14-35)26-9-11-37(12-10-26)29-8-7-25(19-30(29)40-4)34-31-32-21-24(22-33-31)6-5-23-17-27(38-2)20-28(18-23)39-3/h7-8,17-22,26H,5-6,9-16H2,1-4H3,(H,32,33,34)
InChIKeyKTAFHTVOQVOCCA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(CCc2cnc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)nc2)cc(OC)c1
OpenEye OEToolkits 2.0.7CN1CCN(CC1)C2CCN(CC2)c3ccc(cc3OC)Nc4ncc(cn4)CCc5cc(cc(c5)OC)OC
FormulaC31 H42 N6 O3
Name5-[2-(3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
ChEMBLCHEMBL4756275
DrugBank
ZINC
PDB chain7dhl Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7dhl Synthesis and structure-activity relationships of pyrimidine derivatives as potent and orally active FGFR3 inhibitors with both increased systemic exposure and enhanced in vitro potency.
Resolution2.57 Å
Binding residue
(original residue number in PDB)		L478 A506 K508 E525 M529 I539 V555 Y557 A558 G561 L624 A634 D635 F636
Binding residue
(residue number reindexed from 1)		L19 A47 K49 E66 M70 I80 V96 Y98 A99 G102 L158 A168 D169 F170
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D617 R621 N622 D635
Catalytic site (residue number reindexed from 1) D151 R155 N156 D169
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7dhl, PDBe:7dhl, PDBj:7dhl
PDBsum7dhl
PubMed33486159
UniProtP22607|FGFR3_HUMAN Fibroblast growth factor receptor 3 (Gene Name=FGFR3)

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