Structure of PDB 8udt Chain A Binding Site BS01

Receptor Information
>8udt Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LELPADPKWELSRARLTLGKPLGEGCFGQVVMAEAIGIDKDRAAKPVTVA
VKMLKDDATDKDLSDLVSEMEMMKMIGKHKNIINLLGACTQGGPLYVLVE
YAAKGNLREFLRARRSGEEQLTFKDLVSCAYQVARGMEYLASQKCIHRDL
AARNVLVTEDNVMKIADFGLARDVHNLDYYKKTLPVKWMAPEALFDRVYT
HQSDVWSFGVLLWEIFTLGGSPYPGIPVEELFKLLKEGHRMDKPANCTHD
LYMIMRECWHAAPSQRPTFKQLVEDLDRVLTVTS
Ligand information
Ligand IDWGF
InChIInChI=1S/C26H29F2N7O3/c1-4-21(36)33-11-15(9-16(33)12-38-3)35-26(30-2)22(25(29)37)19(32-35)8-7-17-18(27)10-20-24(23(17)28)31-13-34(20)14-5-6-14/h10,13-16,30H,4-6,9,11-12H2,1-3H3,(H2,29,37)/t15-,16+/m0/s1
InChIKeyRRMTYWXBLAOFBY-JKSUJKDBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1C[C@H](C[C@@H]1COC)n2c(c(c(n2)C#Cc3c(cc4c(c3F)ncn4C5CC5)F)C(=O)N)NC
ACDLabs 12.01CCC(=O)N1CC(CC1COC)n1nc(C#Cc2c(F)cc3n(cnc3c2F)C2CC2)c(c1NC)C(N)=O
CACTVS 3.385CCC(=O)N1C[CH](C[CH]1COC)n2nc(C#Cc3c(F)cc4n(cnc4c3F)C5CC5)c(C(N)=O)c2NC
CACTVS 3.385CCC(=O)N1C[C@H](C[C@@H]1COC)n2nc(C#Cc3c(F)cc4n(cnc4c3F)C5CC5)c(C(N)=O)c2NC
OpenEye OEToolkits 2.0.7CCC(=O)N1CC(CC1COC)n2c(c(c(n2)C#Cc3c(cc4c(c3F)ncn4C5CC5)F)C(=O)N)NC
FormulaC26 H29 F2 N7 O3
Name3-[(1-cyclopropyl-4,6-difluoro-1H-benzimidazol-5-yl)ethynyl]-1-[(3R,5R)-5-(methoxymethyl)-1-propanoylpyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide;
KIN-3248
ChEMBL
DrugBank
ZINC
PDB chain8udt Chain A Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8udt Discovery of KIN-3248, An Irreversible, Next Generation FGFR Inhibitor for the Treatment of Advanced Tumors Harboring FGFR2 and/or FGFR3 Gene Alterations.
Resolution2.829 Å
Binding residue
(original residue number in PDB)		L478 C482 V486 K508 E525 M529 V553 V555 A558 L624
Binding residue
(residue number reindexed from 1)		L22 C26 V30 K52 E69 M73 V97 V99 A102 L156
Annotation score1
Enzymatic activity
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:8udt, PDBe:8udt, PDBj:8udt
PDBsum8udt
PubMed38267212
UniProtP22607|FGFR3_HUMAN Fibroblast growth factor receptor 3 (Gene Name=FGFR3)

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