Structure of PDB 7wcl Chain B Binding Site BS01

Receptor Information
>7wcl Chain B (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPAGVSEYELPEDPRWELPRDRLVLGKPLGEGCFGQVVLAEAIGLDKDKP
NRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDG
PLYVIVEYASKGNLREYLQARRPPGQLSSKDLVSCAYQVARGMEYLASKK
CIHRDLAARNVLVTEDNVMKIADFGLYYKKTTNGRLPVKWMAPEALFDRI
YTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCT
NELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSN
Ligand information
Ligand ID8ZF
InChIInChI=1S/C24H27F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11H,4-8,12-13H2,1-3H3,(H,27,28)
InChIKeyHCDMJFOHIXMBOV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1c2c3cc([nH]c3ncc2CN(C1=O)c4c(c(cc(c4F)OC)OC)F)CN5CCOCC5
CACTVS 3.385CCN1C(=O)N(Cc2cnc3[nH]c(CN4CCOCC4)cc3c12)c5c(F)c(OC)cc(OC)c5F
FormulaC24 H27 F2 N5 O4
Name11-[2,6-bis(fluoranyl)-3,5-dimethoxy-phenyl]-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7-tetraen-12-one;
Pemigatinib
ChEMBLCHEMBL4297522
DrugBankDB15102
ZINC
PDB chain7wcl Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7wcl Characterization of the cholangiocarcinoma drug pemigatinib against FGFR gatekeeper mutants.
Resolution2.495 Å
Binding residue
(original residue number in PDB)		V492 A512 K514 E531 M535 V561 Y563 A564 S565 G567 L630 D641
Binding residue
(residue number reindexed from 1)		V37 A57 K59 E76 M80 V106 Y108 A109 S110 G112 L162 D173
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:0005007 fibroblast growth factor receptor 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:7wcl, PDBe:7wcl, PDBj:7wcl
PDBsum7wcl
PubMed36698015
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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