Structure of PDB 8udu Chain B Binding Site BS01

Receptor Information
>8udu Chain B (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPADPKWELSRARLTLGKPLGEGCFGQVVMAEAIGIVTVAVKMLKDDATD
KDLSDLVSEMEMMKMIGKHKNIINLLGACTQGGPLYVLVEYAAKGNLREF
LRARRSGEEQLTFKDLVSCAYQVARGMEYLASQKCIHRDLAARNVLVTED
NVMKIADFGLARDVHNLDYYKKTTGRLPVKWMAPEALFDRVYTHQSDVWS
FGVLLWEIFTLGGSPYPGIPVEELFKLLKEGHRMDKPANCTHDLYMIMRE
CWHAAPSQRPTFKQLVEDLDRVLTVT
Ligand information
Ligand IDWIQ
InChIInChI=1S/C26H30ClN7O3/c1-4-23(35)32-12-17(10-18(32)13-37-3)34-26(29-2)24(25(28)36)20(31-34)8-5-15-9-21-22(11-19(15)27)33(14-30-21)16-6-7-16/h9,11,14,16-18,29H,4,6-7,10,12-13H2,1-3H3,(H2,28,36)/t17-,18+/m0/s1
InChIKeyZYRPDGRQBLKEPY-ZWKOTPCHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CC(CC1COC)n2c(c(c(n2)C#Cc3cc4c(cc3Cl)n(cn4)C5CC5)C(=O)N)NC
CACTVS 3.385CCC(=O)N1C[C@H](C[C@@H]1COC)n2nc(C#Cc3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC
OpenEye OEToolkits 2.0.7CCC(=O)N1C[C@H](C[C@@H]1COC)n2c(c(c(n2)C#Cc3cc4c(cc3Cl)n(cn4)C5CC5)C(=O)N)NC
ACDLabs 12.01CCC(=O)N1CC(CC1COC)n1nc(C#Cc2cc3ncn(C4CC4)c3cc2Cl)c(c1NC)C(N)=O
CACTVS 3.385CCC(=O)N1C[CH](C[CH]1COC)n2nc(C#Cc3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC
FormulaC26 H30 Cl N7 O3
Name3-[(6-chloro-1-cyclopropyl-1H-benzimidazol-5-yl)ethynyl]-1-[(3S,5S)-5-(methoxymethyl)-1-(prop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8udu Chain B Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8udu Discovery of KIN-3248, An Irreversible, Next Generation FGFR Inhibitor for the Treatment of Advanced Tumors Harboring FGFR2 and/or FGFR3 Gene Alterations.
Resolution1.737 Å
Binding residue
(original residue number in PDB)		L478 C482 F483 A506 K508 E525 M529 V553 V555 Y557 A558 L624 D635
Binding residue
(residue number reindexed from 1)		L20 C24 F25 A40 K42 E59 M63 V87 V89 Y91 A92 L146 D157
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:8udu, PDBe:8udu, PDBj:8udu
PDBsum8udu
PubMed38267212
UniProtP22607|FGFR3_HUMAN Fibroblast growth factor receptor 3 (Gene Name=FGFR3)

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