Structure of PDB 8udv Chain A Binding Site BS01

Receptor Information
>8udv Chain A (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELPADPKWELSRARLTLGKPLGEGCFGQVVMAEAIGIDKDRAAKPVTVAV
KMLKDDATDKDLSDLVSEMEMMKMIGKHKNIINLLGACTQGGPLYVLMEY
AAKGNLREFLRARRSGEEQLTFKDLVSCAYQVARGMEYLASQKCIHRDLA
ARNVLVTEDNVMKIADFGLARYKKTTNGRLPVKWMAPEALFDRVYTHQSD
VWSFGVLLWEIFTLGGSPYPGIPVEELFKLLKEGHRMDKPANCTHDLYMI
MRECWHAAPSQRPTFKQLVEDLDRVLTVT
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 chain8udv 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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PDB8udv Discovery of KIN-3248, An Irreversible, Next Generation FGFR Inhibitor for the Treatment of Advanced Tumors Harboring FGFR2 and/or FGFR3 Gene Alterations.
Resolution2.348 Å
Binding residue
(original residue number in PDB)		E480 C482 F483 V486 A506 K508 E525 M529 M555 Y557 A558 G561 E565 L624 D635 L638
Binding residue
(residue number reindexed from 1)		E23 C25 F26 V29 A49 K51 E68 M72 M98 Y100 A101 G104 E108 L155 D166 L169
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8udv, PDBe:8udv, PDBj:8udv
PDBsum8udv
PubMed38267212
UniProtP22607|FGFR3_HUMAN Fibroblast growth factor receptor 3 (Gene Name=FGFR3)

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