Structure of PDB 4uwc Chain A Binding Site BS01

Receptor Information
>4uwc Chain A (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLDKDKPNRVTKVAVK
MLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYA
SKGNLREYLQARRPPGLEYSYPSHNPEEQLSSKDLVSCAYQVARGMEYLA
SKKCIHRDLAARNVLVTEDNVMKIADFGLARDIHHIDYYKKTTNGRLPVK
WMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKE
GHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE
Ligand information
Ligand ID4Y0
InChIInChI=1S/C18H17N3O3/c1-23-15-9-8-13(10-16(15)24-2)18(22)19-17-11-14(20-21-17)12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,19,20,21,22)
InChIKeyQAZJUVDICQNITG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.9.2		COc1ccc(cc1OC)C(=O)Nc2cc([nH]n2)c3ccccc3
ACDLabs 12.01O=C(Nc2nnc(c1ccccc1)c2)c3ccc(OC)c(OC)c3
FormulaC18 H17 N3 O3
Name3,4-dimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide
ChEMBL
DrugBank
ZINCZINC000028240588
PDB chain4uwc Chain A Residue 1773 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4uwc Validation of IMS-MS as a screening tool to identify type II kinase inhibitors of FGFR1 kinase.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		L484 V492 A512 K514 I545 V561 Y563 A564 S565 G567 E571 L630
Binding residue
(residue number reindexed from 1)		L20 V28 A48 K50 I81 V97 Y99 A100 S101 G103 E107 L165
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D623 A625 R627 N628 D641
Catalytic site (residue number reindexed from 1) D158 A160 R162 N163 D176
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4uwc, PDBe:4uwc, PDBj:4uwc
PDBsum4uwc
PubMed34038603
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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